# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2024ncs0941_01
_database_code_depnum_ccdc_archive 'CCDC 2498636'
loop_
_audit_author_name
_audit_author_address
'Alexandra Longcake'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_PLAT029_2024ncs0941_01      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.552 Why?  
RESPONSE: This collection was conducted inside a Diamond Anvil Cell (DAC) at
101 kPa. The completeness of the dataset is limited by the opening angle of the 
DAC (~40 degrees).
;
_vrf_PLAT911_2024ncs0941_01      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        253 Report
RESPONSE: This collection was conducted inside a Diamond Anvil Cell (DAC) at
101 kPa. The completeness of the dataset is limited by the opening angle of the 
DAC (~40 degrees).
;
# end Validation Reply Form
#==============================================================================
_audit_creation_date             2025-04-09
_audit_creation_method           
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         '0.5(Ag2 Cl6 Rb4)'
_chemical_formula_sum            'Ag Cl3 Rb2'
_chemical_formula_weight         385.16
_chemical_melting_point          .
_chemical_oxdiff_formula         Rb2AgCl3
_chemical_oxdiff_usercomment     
'colourless block, Daphne-7575, ruby=694.21nm, gasket 120x380um, 293K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.1958(16)
_cell_length_b                   4.4806(3)
_cell_length_c                   17.857(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     735.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2230
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       101
_cell_measurement_theta_max      25.5850
_cell_measurement_theta_min      2.4960
_shelx_estimated_absorpt_T_max   0.431
_shelx_estimated_absorpt_T_min   0.134
_exptl_absorpt_coefficient_mu    16.850
_exptl_absorpt_correction_T_max  0.01211
_exptl_absorpt_correction_T_min  0.00257
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.104a (Rigaku Oxford Diffraction, 2025)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.477
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.552
_diffrn_reflns_Laue_measured_fraction_max 0.547
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3419
_diffrn_reflns_point_group_measured_fraction_full 0.552
_diffrn_reflns_point_group_measured_fraction_max 0.547
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.701
_diffrn_reflns_theta_min         3.180
_diffrn_ambient_environment      Daphne-7575
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         101
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.552
_diffrn_measured_fraction_theta_max 0.547
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  19.00   0.50    5.00    --  -17.77 -53.00  17.00   82
  2  ω     10.00  50.00   0.50    5.00    --  -17.77-114.00-135.00   80
  3  ω    -27.00  10.00   0.50    5.00    --  -17.77 -19.00-180.00   74
  4  ω    -61.00  16.00   0.50    5.00    --  -17.77  67.00 157.00  154
  5  ω    -53.00  26.00   0.50    5.00    --  -17.77  40.00 -12.00  158
  6  ω    -27.00  26.00   0.50    5.00    --   18.55  40.00 -12.00  106
  7  ω    -40.00   3.00   0.50    5.00    --   18.55  97.00 -35.00   86
  8  ω    -16.00  62.00   0.50    5.00    --   18.55 -67.00  23.00  156
  9  ω     -3.00  76.00   0.50    5.00    --   18.55 -97.00-143.00  158
 10  ω    -47.00  32.00   0.50    5.00    --   18.55  26.00 171.00  158
 11  ω    -40.00   3.00   0.50    5.00    --   18.55  97.00 143.00   86
 12  ω   -116.00 -68.00   0.50    5.00    --  -17.77-178.00 -90.00   96
 13  ω    -60.00 -16.00   0.50    5.00    --  -17.77  38.00-150.00   88
 14  ω    -38.00  -9.00   0.50    5.00    --  -17.77  77.00 -60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0457803000
_diffrn_orient_matrix_UB_12      0.0030933000
_diffrn_orient_matrix_UB_13      -0.0318831000
_diffrn_orient_matrix_UB_21      0.0505375000
_diffrn_orient_matrix_UB_22      -0.0939265000
_diffrn_orient_matrix_UB_23      0.0186368000
_diffrn_orient_matrix_UB_31      -0.0360740000
_diffrn_orient_matrix_UB_32      -0.1275725000
_diffrn_orient_matrix_UB_33      -0.0145076000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          
;
Because this is a high pressure dataset, the resolution of the 
data were limited to 0.82 angstroms during reduction. The opening 
angle of the DAC was defined to be 37 degrees during reduction. During 
refinalisation, an Rint frame filter of 0.4 was applied.
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                396
_reflns_number_total             439
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.198
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.280
_refine_ls_extinction_coef       0.028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         439
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0980P)²+0.3504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1508
_refine_special_details          
;
The structure was solved by importing a reference model that was collected
outside of the DAC at 293 K. All atoms were refined using anisotropic 
displacement parameters. A global rigid bond restraint was applied to the 
model.
;
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.62132(14) 0.750000 0.36906(9) 0.0586(8) Uani 1 2 d S T P . .
Rb1 Rb 0.76108(18) 0.250000 0.54376(11) 0.0515(9) Uani 1 2 d S T P . .
Rb2 Rb 0.42153(17) 0.250000 0.21270(10) 0.0505(9) Uani 1 2 d S T P . .
Cl1 Cl 0.8784(4) 0.750000 0.4272(3) 0.0535(14) Uani 1 2 d S T P . .
Cl2 Cl 0.4934(4) 0.250000 0.4028(3) 0.0553(14) Uani 1 2 d S T P . .
Cl3 Cl 0.6848(5) 0.750000 0.2267(3) 0.0522(14) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Rb1 4.050(2) . ?
Ag1 Rb1 4.050(2) 1_565 ?
Ag1 Rb1 3.846(2) 5_666 ?
Ag1 Rb2 4.024(2) . ?
Ag1 Rb2 3.8434(18) 6_656 ?
Ag1 Rb2 3.8434(18) 6_666 ?
Ag1 Rb2 4.024(2) 1_565 ?
Ag1 Cl1 2.582(4) . ?
Ag1 Cl2 2.601(2) . ?
Ag1 Cl2 2.601(2) 1_565 ?
Ag1 Cl3 2.608(5) . ?
Rb1 Rb1 4.4806(3) 1_565 ?
Rb1 Rb1 4.4806(3) 1_545 ?
Rb1 Cl1 3.242(4) 1_545 ?
Rb1 Cl1 3.356(4) 5_766 ?
Rb1 Cl1 3.242(4) . ?
Rb1 Cl2 3.377(4) 5_666 ?
Rb1 Cl2 3.377(4) 5_656 ?
Rb1 Cl2 3.521(5) . ?
Rb1 Cl3 3.305(5) 2_665 ?
Rb2 Rb2 4.4806(3) 1_565 ?
Rb2 Cl1 3.379(5) 6_556 ?
Rb2 Cl1 3.379(5) 6_546 ?
Rb2 Cl2 3.458(6) . ?
Rb2 Cl3 3.308(3) 1_545 ?
Rb2 Cl3 3.308(3) . ?
Rb2 Cl3 3.306(3) 6_546 ?
Rb2 Cl3 3.306(3) 6_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rb1 Ag1 Rb1 67.17(4) 1_565 . ?
Rb1 Ag1 Rb1 88.76(4) 5_666 1_565 ?
Rb1 Ag1 Rb1 88.76(4) 5_666 . ?
Rb1 Ag1 Rb2 82.15(4) 5_666 1_565 ?
Rb1 Ag1 Rb2 82.15(4) 5_666 . ?
Rb2 Ag1 Rb1 144.152(19) 6_666 5_666 ?
Rb2 Ag1 Rb1 75.06(4) 6_656 . ?
Rb2 Ag1 Rb1 112.77(4) 6_656 1_565 ?
Rb2 Ag1 Rb1 170.89(5) . 1_565 ?
Rb2 Ag1 Rb1 75.06(4) 6_666 1_565 ?
Rb2 Ag1 Rb1 111.80(3) . . ?
Rb2 Ag1 Rb1 112.77(4) 6_666 . ?
Rb2 Ag1 Rb1 111.80(3) 1_565 1_565 ?
Rb2 Ag1 Rb1 144.152(19) 6_656 5_666 ?
Rb2 Ag1 Rb1 170.89(5) 1_565 . ?
Rb2 Ag1 Rb2 112.89(5) 6_666 . ?
Rb2 Ag1 Rb2 112.89(5) 6_656 1_565 ?
Rb2 Ag1 Rb2 74.92(3) 6_666 1_565 ?
Rb2 Ag1 Rb2 71.31(4) 6_666 6_656 ?
Rb2 Ag1 Rb2 67.67(4) . 1_565 ?
Rb2 Ag1 Rb2 74.92(3) 6_656 . ?
Cl1 Ag1 Rb1 53.10(10) . . ?
Cl1 Ag1 Rb1 53.10(10) . 1_565 ?
Cl1 Ag1 Rb1 132.40(14) . 5_666 ?
Cl1 Ag1 Rb2 59.68(10) . 6_656 ?
Cl1 Ag1 Rb2 134.20(9) . 1_565 ?
Cl1 Ag1 Rb2 59.68(10) . 6_666 ?
Cl1 Ag1 Rb2 134.20(9) . . ?
Cl1 Ag1 Cl2 108.71(12) . 1_565 ?
Cl1 Ag1 Cl2 108.71(12) . . ?
Cl1 Ag1 Cl3 100.78(16) . . ?
Cl2 Ag1 Rb1 59.52(9) 1_565 5_666 ?
Cl2 Ag1 Rb1 59.52(9) . 5_666 ?
Cl2 Ag1 Rb1 59.25(12) . . ?
Cl2 Ag1 Rb1 59.25(12) 1_565 1_565 ?
Cl2 Ag1 Rb1 116.20(15) 1_565 . ?
Cl2 Ag1 Rb1 116.20(15) . 1_565 ?
Cl2 Ag1 Rb2 58.31(13) 1_565 1_565 ?
Cl2 Ag1 Rb2 115.71(12) 1_565 . ?
Cl2 Ag1 Rb2 156.19(10) . 6_666 ?
Cl2 Ag1 Rb2 58.31(13) . . ?
Cl2 Ag1 Rb2 84.88(9) 1_565 6_666 ?
Cl2 Ag1 Rb2 156.19(10) 1_565 6_656 ?
Cl2 Ag1 Rb2 115.71(12) . 1_565 ?
Cl2 Ag1 Rb2 84.88(9) . 6_656 ?
Cl2 Ag1 Cl2 118.92(18) 1_565 . ?
Cl2 Ag1 Cl3 109.09(14) 1_565 . ?
Cl2 Ag1 Cl3 109.09(14) . . ?
Cl3 Ag1 Rb1 132.82(7) . . ?
Cl3 Ag1 Rb1 132.82(7) . 1_565 ?
Cl3 Ag1 Rb1 126.82(11) . 5_666 ?
Cl3 Ag1 Rb2 54.97(8) . 1_565 ?
Cl3 Ag1 Rb2 57.92(8) . 6_656 ?
Cl3 Ag1 Rb2 54.97(8) . . ?
Cl3 Ag1 Rb2 57.92(8) . 6_666 ?
Ag1 Rb1 Ag1 91.24(4) 5_666 1_545 ?
Ag1 Rb1 Ag1 91.24(4) 5_666 . ?
Ag1 Rb1 Ag1 67.17(4) . 1_545 ?
Ag1 Rb1 Rb1 123.58(2) . 1_545 ?
Ag1 Rb1 Rb1 90.0 5_666 1_545 ?
Ag1 Rb1 Rb1 56.42(2) 1_545 1_545 ?
Ag1 Rb1 Rb1 123.58(2) 1_545 1_565 ?
Ag1 Rb1 Rb1 90.0 5_666 1_565 ?
Ag1 Rb1 Rb1 56.42(2) . 1_565 ?
Rb1 Rb1 Rb1 180.0 1_565 1_545 ?
Cl1 Rb1 Ag1 39.55(7) 1_545 1_545 ?
Cl1 Rb1 Ag1 147.24(12) 5_766 5_666 ?
Cl1 Rb1 Ag1 89.62(9) . 1_545 ?
Cl1 Rb1 Ag1 39.56(7) . . ?
Cl1 Rb1 Ag1 89.62(9) 1_545 . ?
Cl1 Rb1 Ag1 124.33(7) 1_545 5_666 ?
Cl1 Rb1 Ag1 115.62(9) 5_766 . ?
Cl1 Rb1 Ag1 124.33(7) . 5_666 ?
Cl1 Rb1 Ag1 115.62(9) 5_766 1_545 ?
Cl1 Rb1 Rb1 90.0 5_766 1_545 ?
Cl1 Rb1 Rb1 46.29(7) . 1_565 ?
Cl1 Rb1 Rb1 46.29(7) 1_545 1_545 ?
Cl1 Rb1 Rb1 133.71(7) . 1_545 ?
Cl1 Rb1 Rb1 90.0 5_766 1_565 ?
Cl1 Rb1 Rb1 133.71(7) 1_545 1_565 ?
Cl1 Rb1 Cl1 87.41(14) 1_545 . ?
Cl1 Rb1 Cl1 76.73(11) 1_545 5_766 ?
Cl1 Rb1 Cl1 76.73(11) . 5_766 ?
Cl1 Rb1 Cl2 129.87(9) 5_766 5_656 ?
Cl1 Rb1 Cl2 143.24(15) 5_766 . ?
Cl1 Rb1 Cl2 76.92(9) . . ?
Cl1 Rb1 Cl2 129.87(9) 5_766 5_666 ?
Cl1 Rb1 Cl2 150.48(14) . 5_656 ?
Cl1 Rb1 Cl2 76.92(9) 1_545 . ?
Cl1 Rb1 Cl2 87.33(9) . 5_666 ?
Cl1 Rb1 Cl2 87.33(9) 1_545 5_656 ?
Cl1 Rb1 Cl2 150.48(14) 1_545 5_666 ?
Cl1 Rb1 Cl3 125.76(9) 1_545 2_665 ?
Cl1 Rb1 Cl3 125.76(9) . 2_665 ?
Cl2 Rb1 Ag1 39.41(4) . . ?
Cl2 Rb1 Ag1 111.39(10) 5_656 . ?
Cl2 Rb1 Ag1 111.39(10) 5_666 1_545 ?
Cl2 Rb1 Ag1 68.33(10) 5_656 1_545 ?
Cl2 Rb1 Ag1 41.58(6) 5_656 5_666 ?
Cl2 Rb1 Ag1 41.58(6) 5_666 5_666 ?
Cl2 Rb1 Ag1 69.52(10) . 5_666 ?
Cl2 Rb1 Ag1 68.33(10) 5_666 . ?
Cl2 Rb1 Ag1 39.41(4) . 1_545 ?
Cl2 Rb1 Rb1 48.44(5) 5_656 1_545 ?
Cl2 Rb1 Rb1 131.56(5) 5_666 1_545 ?
Cl2 Rb1 Rb1 131.56(5) 5_656 1_565 ?
Cl2 Rb1 Rb1 48.44(5) 5_666 1_565 ?
Cl2 Rb1 Rb1 90.0 . 1_565 ?
Cl2 Rb1 Rb1 90.0 . 1_545 ?
Cl2 Rb1 Cl2 73.59(14) 5_656 . ?
Cl2 Rb1 Cl2 73.59(14) 5_666 . ?
Cl2 Rb1 Cl2 83.11(11) 5_656 5_666 ?
Cl3 Rb1 Ag1 74.78(9) 2_665 5_666 ?
Cl3 Rb1 Ag1 144.02(4) 2_665 1_545 ?
Cl3 Rb1 Ag1 144.02(4) 2_665 . ?
Cl3 Rb1 Rb1 90.0 2_665 1_565 ?
Cl3 Rb1 Rb1 90.0 2_665 1_545 ?
Cl3 Rb1 Cl1 72.46(13) 2_665 5_766 ?
Cl3 Rb1 Cl2 79.92(13) 2_665 5_656 ?
Cl3 Rb1 Cl2 79.92(13) 2_665 5_666 ?
Cl3 Rb1 Cl2 144.30(12) 2_665 . ?
Ag1 Rb2 Ag1 71.31(4) 6_546 6_556 ?
Ag1 Rb2 Ag1 67.67(4) 1_545 . ?
Ag1 Rb2 Ag1 105.49(2) 6_546 1_545 ?
Ag1 Rb2 Ag1 156.36(5) 6_546 . ?
Ag1 Rb2 Ag1 156.36(5) 6_556 1_545 ?
Ag1 Rb2 Ag1 105.49(2) 6_556 . ?
Ag1 Rb2 Rb2 123.83(2) 1_545 1_565 ?
Ag1 Rb2 Rb2 125.654(19) 6_546 1_565 ?
Ag1 Rb2 Rb2 56.17(2) . 1_565 ?
Ag1 Rb2 Rb2 54.345(19) 6_556 1_565 ?
Cl1 Rb2 Ag1 91.21(8) 6_546 6_556 ?
Cl1 Rb2 Ag1 101.40(7) 6_546 1_545 ?
Cl1 Rb2 Ag1 159.36(8) 6_546 . ?
Cl1 Rb2 Ag1 159.36(8) 6_556 1_545 ?
Cl1 Rb2 Ag1 41.27(7) 6_556 6_556 ?
Cl1 Rb2 Ag1 101.40(7) 6_556 . ?
Cl1 Rb2 Ag1 41.27(7) 6_546 6_546 ?
Cl1 Rb2 Ag1 91.21(8) 6_556 6_546 ?
Cl1 Rb2 Rb2 48.48(7) 6_556 1_565 ?
Cl1 Rb2 Rb2 131.52(7) 6_546 1_565 ?
Cl1 Rb2 Cl1 83.05(14) 6_546 6_556 ?
Cl1 Rb2 Cl2 138.44(7) 6_546 . ?
Cl1 Rb2 Cl2 138.44(7) 6_556 . ?
Cl2 Rb2 Ag1 39.79(4) . 1_545 ?
Cl2 Rb2 Ag1 39.79(4) . . ?
Cl2 Rb2 Ag1 120.67(7) . 6_546 ?
Cl2 Rb2 Ag1 120.67(7) . 6_556 ?
Cl2 Rb2 Rb2 90.0 . 1_565 ?
Cl3 Rb2 Ag1 116.81(10) 6_546 . ?
Cl3 Rb2 Ag1 41.95(9) 6_546 6_546 ?
Cl3 Rb2 Ag1 99.19(5) 1_545 6_546 ?
Cl3 Rb2 Ag1 40.20(9) . . ?
Cl3 Rb2 Ag1 99.19(5) . 6_556 ?
Cl3 Rb2 Ag1 161.66(10) . 6_546 ?
Cl3 Rb2 Ag1 161.66(10) 1_545 6_556 ?
Cl3 Rb2 Ag1 92.66(8) 6_546 6_556 ?
Cl3 Rb2 Ag1 72.32(8) 6_556 . ?
Cl3 Rb2 Ag1 89.45(7) . 1_545 ?
Cl3 Rb2 Ag1 41.95(9) 6_556 6_556 ?
Cl3 Rb2 Ag1 116.81(10) 6_556 1_545 ?
Cl3 Rb2 Ag1 92.66(8) 6_556 6_546 ?
Cl3 Rb2 Ag1 89.45(7) 1_545 . ?
Cl3 Rb2 Ag1 72.32(8) 6_546 1_545 ?
Cl3 Rb2 Ag1 40.20(9) 1_545 1_545 ?
Cl3 Rb2 Rb2 132.67(5) 6_546 1_565 ?
Cl3 Rb2 Rb2 47.33(5) 6_556 1_565 ?
Cl3 Rb2 Rb2 132.63(5) 1_545 1_565 ?
Cl3 Rb2 Rb2 47.37(5) . 1_565 ?
Cl3 Rb2 Cl1 73.46(10) 6_556 6_556 ?
Cl3 Rb2 Cl1 126.22(11) . 6_546 ?
Cl3 Rb2 Cl1 127.87(10) 6_546 6_556 ?
Cl3 Rb2 Cl1 72.12(9) . 6_556 ?
Cl3 Rb2 Cl1 127.87(10) 6_556 6_546 ?
Cl3 Rb2 Cl1 126.22(11) 1_545 6_556 ?
Cl3 Rb2 Cl1 72.12(9) 1_545 6_546 ?
Cl3 Rb2 Cl1 73.46(10) 6_546 6_546 ?
Cl3 Rb2 Cl2 77.63(10) 1_545 . ?
Cl3 Rb2 Cl2 78.74(11) 6_546 . ?
Cl3 Rb2 Cl2 77.63(10) . . ?
Cl3 Rb2 Cl2 78.74(11) 6_556 . ?
Cl3 Rb2 Cl3 156.37(7) 6_556 1_545 ?
Cl3 Rb2 Cl3 85.25(11) . 1_545 ?
Cl3 Rb2 Cl3 89.90(3) 6_556 . ?
Cl3 Rb2 Cl3 89.90(3) 6_546 1_545 ?
Cl3 Rb2 Cl3 156.37(7) 6_546 . ?
Cl3 Rb2 Cl3 85.33(11) 6_546 6_556 ?
Ag1 Cl1 Rb1 87.34(10) . 1_565 ?
Ag1 Cl1 Rb1 165.2(2) . 5_766 ?
Ag1 Cl1 Rb1 87.34(10) . . ?
Ag1 Cl1 Rb2 79.05(12) . 6_656 ?
Ag1 Cl1 Rb2 79.05(12) . 6_666 ?
Rb1 Cl1 Rb1 103.27(11) . 5_766 ?
Rb1 Cl1 Rb1 103.27(11) 1_565 5_766 ?
Rb1 Cl1 Rb1 87.41(14) 1_565 . ?
Rb1 Cl1 Rb2 93.19(4) . 6_656 ?
Rb1 Cl1 Rb2 89.89(10) 5_766 6_656 ?
Rb1 Cl1 Rb2 93.19(4) 1_565 6_666 ?
Rb1 Cl1 Rb2 166.33(14) . 6_666 ?
Rb1 Cl1 Rb2 166.33(14) 1_565 6_656 ?
Rb1 Cl1 Rb2 89.89(10) 5_766 6_666 ?
Rb2 Cl1 Rb2 83.05(14) 6_656 6_666 ?
Ag1 Cl2 Ag1 118.92(18) . 1_545 ?
Ag1 Cl2 Rb1 78.90(5) . 5_666 ?
Ag1 Cl2 Rb1 78.90(5) 1_545 5_656 ?
Ag1 Cl2 Rb1 81.34(12) . . ?
Ag1 Cl2 Rb1 161.83(13) 1_545 5_666 ?
Ag1 Cl2 Rb1 81.34(12) 1_545 . ?
Ag1 Cl2 Rb1 161.83(13) . 5_656 ?
Ag1 Cl2 Rb2 81.90(14) 1_545 . ?
Ag1 Cl2 Rb2 81.90(14) . . ?
Rb1 Cl2 Rb1 106.41(14) 5_666 . ?
Rb1 Cl2 Rb1 106.41(14) 5_656 . ?
Rb1 Cl2 Rb1 83.11(11) 5_656 5_666 ?
Rb1 Cl2 Rb2 98.33(12) 5_656 . ?
Rb1 Cl2 Rb2 98.33(12) 5_666 . ?
Rb2 Cl2 Rb1 146.66(15) . . ?
Ag1 Cl3 Rb1 175.72(17) . 2_664 ?
Ag1 Cl3 Rb2 80.13(11) . 6_666 ?
Ag1 Cl3 Rb2 80.13(11) . 6_656 ?
Ag1 Cl3 Rb2 84.83(11) . . ?
Ag1 Cl3 Rb2 84.83(11) . 1_565 ?
Rb1 Cl3 Rb2 92.02(10) 2_664 . ?
Rb1 Cl3 Rb2 102.97(11) 2_664 6_666 ?
Rb1 Cl3 Rb2 92.02(10) 2_664 1_565 ?
Rb1 Cl3 Rb2 102.97(11) 2_664 6_656 ?
Rb2 Cl3 Rb2 164.95(17) 6_666 . ?
Rb2 Cl3 Rb2 92.74(3) 6_666 1_565 ?
Rb2 Cl3 Rb2 85.25(11) . 1_565 ?
Rb2 Cl3 Rb2 164.95(17) 6_656 1_565 ?
Rb2 Cl3 Rb2 85.33(11) 6_666 6_656 ?
Rb2 Cl3 Rb2 92.74(3) 6_656 . ?

loop_
_axis.id
_axis.system
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source abstract . source . . . 0.99998500 0.00000000 0.00547682
omega abstract rotation goniometer -1 . -0.23497000 0.00000000 0.00000000
1.00000000
kappa abstract rotation goniometer -1 omega 0.71076000 -0.76528844 0.00000000
0.64368750
phi abstract rotation goniometer -1 kappa . -0.00001047 0.00000000 1.00000000
theta abstract rotation goniometer -1 . 0.00250000 0.00000000 0.00000000
1.00000000
matrixX abstract general general . phi . 1.00000000 0.00000000 0.00000000
matrixY abstract general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ abstract general general . phi . 0.00000000 0.00000000 1.00000000
dacX abstract translation general . phi . 0.00000000 1.00000000 0.00000000
dacY abstract translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ abstract translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_exptl_crystal_mounting_method 
;
The crystal was loaded into a diamond anvil cell alongside a ruby sphere, using
Daphne-7575 as the pressure transmitting medium. The collection was conducted 
at 293 K at 101 kPa.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.159
_oxdiff_exptl_absorpt_empirical_full_min 0.519
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2025ncs0217_00
_database_code_depnum_ccdc_archive 'CCDC 2498645'
loop_
_audit_author_name
_audit_author_address
'Alexandra Longcake'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_audit_creation_date             2025-04-10
_audit_creation_method           
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         '0.5(Ag2 Br6 Rb4)'
_chemical_formula_sum            'Ag Br3 Rb2'
_chemical_formula_weight         518.54
_chemical_melting_point          .
_chemical_oxdiff_formula         Rb2AgBr3
_chemical_oxdiff_usercomment     'clear block, ref model for HPXRD'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.5852(4)
_cell_length_b                   4.6512(2)
_cell_length_c                   18.6846(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     833.01(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2599
_cell_measurement_temperature    292.99(11)
_cell_measurement_theta_max      29.6710
_cell_measurement_theta_min      2.3830
_shelx_estimated_absorpt_T_max   0.484
_shelx_estimated_absorpt_T_min   0.120
_exptl_absorpt_coefficient_mu    28.312
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.136
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.104a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.135
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0172
1 0 0 0.0213
0 1 0 0.0638
0 0 1 0.0187
0 0 -1 0.0130
1 -1 2 0.0399
-1 1 -2 0.0466

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0004 0.0003 -0.0035 0.0066 -0.0462 -0.0574
1.0004 -0.0003 0.0035 -0.0066 0.0462 0.0574
0.0012 1.0002 0.0077 -0.0048 0.1186 -0.0958
-0.0002 0.0001 1.0000 -0.0378 -0.0030 -0.0019
0.0002 -0.0001 -1.0000 0.0378 0.0030 0.0019
0.9988 -1.0003 1.9959 -0.0774 -0.0784 0.1495
-0.9988 1.0003 -1.9959 0.0774 0.0784 -0.1495

_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7063
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.150
_diffrn_reflns_theta_min         2.180
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -35.00   0.50    4.00    --    7.72 -19.00 -60.00   76
  2  ω     -8.00  39.00   0.50    4.00    --    7.72  57.00-120.00   94
  3  ω    -23.00  69.00   0.50    4.00    --   -8.65  52.00  -9.00  184
  4  ω     -8.00  39.00   0.50    4.00    --    7.72  57.00  60.00   94
  5  ω    -73.00 -39.00   0.50    4.00    --    7.72 -19.00 -90.00   68
  6  ω     15.00  62.00   0.50    4.00    --    7.72-128.00 147.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0065156000
_diffrn_orient_matrix_UB_12      -0.0045117000
_diffrn_orient_matrix_UB_13      -0.0377975000
_diffrn_orient_matrix_UB_21      0.0462113000
_diffrn_orient_matrix_UB_22      0.1185328000
_diffrn_orient_matrix_UB_23      -0.0029886000
_diffrn_orient_matrix_UB_31      0.0574081000
_diffrn_orient_matrix_UB_32      -0.0958819000
_diffrn_orient_matrix_UB_33      -0.0019022000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                972
_reflns_number_total             1192
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.104a 64-bit (release 03-04-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+0.6917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0539
_refine_special_details          
;
All atoms were refined using anisotropic displacement parameters. A global 
rigid bond restraint was applied to the model.
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.37283(5) 0.750000 0.36645(3) 0.03866(15) Uani 1 2 d S T P . .
Rb1 Rb 0.24464(6) 0.250000 0.54285(3) 0.03255(16) Uani 1 2 d S T P . .
Rb2 Rb 0.07723(6) 0.250000 0.28793(3) 0.03161(15) Uani 1 2 d S T P . .
Br1 Br 0.50354(6) 0.250000 0.40108(3) 0.03200(16) Uani 1 2 d S T P . .
Br2 Br 0.11995(6) 0.750000 0.42799(3) 0.03048(16) Uani 1 2 d S T P . .
Br3 Br 0.31281(6) 0.750000 0.22520(3) 0.03008(15) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Rb1 4.2168(7) 1_565 ?
Ag1 Rb1 4.2167(7) . ?
Ag1 Rb1 4.0393(8) 5_666 ?
Ag1 Rb2 3.9483(6) . ?
Ag1 Rb2 4.1914(7) 6_656 ?
Ag1 Rb2 3.9483(6) 1_565 ?
Ag1 Rb2 4.1914(7) 6_666 ?
Ag1 Br1 2.7196(4) 1_565 ?
Ag1 Br1 2.7196(4) . ?
Ag1 Br2 2.6829(8) . ?
Ag1 Br3 2.7011(8) . ?
Rb1 Rb1 4.6512(2) 1_565 ?
Rb1 Rb1 4.65120(19) 1_545 ?
Rb1 Br1 3.5118(6) 5_666 ?
Rb1 Br1 3.6297(8) . ?
Rb1 Br1 3.5118(6) 5_656 ?
Rb1 Br2 3.5369(8) 5_566 ?
Rb1 Br2 3.3826(6) . ?
Rb1 Br2 3.3826(6) 1_545 ?
Rb1 Br3 3.4515(8) 2_565 ?
Rb2 Rb2 4.6512(2) 1_565 ?
Rb2 Br1 3.6016(9) 6_556 ?
Rb2 Br2 3.5248(6) 1_545 ?
Rb2 Br2 3.5249(6) . ?
Rb2 Br3 3.4485(6) 6_556 ?
Rb2 Br3 3.4469(6) 1_545 ?
Rb2 Br3 3.4469(6) . ?
Rb2 Br3 3.4485(6) 6_546 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rb1 Ag1 Rb1 66.942(12) . 1_565 ?
Rb1 Ag1 Rb1 86.363(14) 5_666 . ?
Rb1 Ag1 Rb1 86.363(14) 5_666 1_565 ?
Rb1 Ag1 Rb2 82.210(13) 5_666 6_666 ?
Rb1 Ag1 Rb2 82.211(13) 5_666 6_656 ?
Rb2 Ag1 Rb1 168.562(17) 6_666 . ?
Rb2 Ag1 Rb1 143.834(7) . 5_666 ?
Rb2 Ag1 Rb1 113.963(16) 1_565 . ?
Rb2 Ag1 Rb1 111.600(8) 6_666 1_565 ?
Rb2 Ag1 Rb1 113.964(16) . 1_565 ?
Rb2 Ag1 Rb1 75.905(12) 1_565 1_565 ?
Rb2 Ag1 Rb1 111.600(8) 6_656 . ?
Rb2 Ag1 Rb1 168.562(17) 6_656 1_565 ?
Rb2 Ag1 Rb1 75.904(12) . . ?
Rb2 Ag1 Rb1 143.834(7) 1_565 5_666 ?
Rb2 Ag1 Rb2 113.987(12) . 6_666 ?
Rb2 Ag1 Rb2 75.694(8) 1_565 6_666 ?
Rb2 Ag1 Rb2 67.401(12) 6_656 6_666 ?
Rb2 Ag1 Rb2 72.174(13) . 1_565 ?
Rb2 Ag1 Rb2 113.987(12) 1_565 6_656 ?
Rb2 Ag1 Rb2 75.694(7) . 6_656 ?
Br1 Ag1 Rb1 58.805(14) 1_565 5_666 ?
Br1 Ag1 Rb1 114.83(2) 1_565 . ?
Br1 Ag1 Rb1 58.805(14) . 5_666 ?
Br1 Ag1 Rb1 58.445(16) 1_565 1_565 ?
Br1 Ag1 Rb1 114.83(2) . 1_565 ?
Br1 Ag1 Rb1 58.445(16) . . ?
Br1 Ag1 Rb2 115.02(2) 1_565 6_656 ?
Br1 Ag1 Rb2 85.141(13) 1_565 1_565 ?
Br1 Ag1 Rb2 85.141(13) . . ?
Br1 Ag1 Rb2 157.315(18) . 1_565 ?
Br1 Ag1 Rb2 115.02(2) . 6_666 ?
Br1 Ag1 Rb2 58.261(17) . 6_656 ?
Br1 Ag1 Rb2 58.261(17) 1_565 6_666 ?
Br1 Ag1 Rb2 157.315(18) 1_565 . ?
Br1 Ag1 Br1 117.54(3) 1_565 . ?
Br2 Ag1 Rb1 53.253(13) . . ?
Br2 Ag1 Rb1 129.81(2) . 5_666 ?
Br2 Ag1 Rb1 53.253(13) . 1_565 ?
Br2 Ag1 Rb2 60.717(15) . 1_565 ?
Br2 Ag1 Rb2 135.831(14) . 6_666 ?
Br2 Ag1 Rb2 60.717(15) . . ?
Br2 Ag1 Rb2 135.831(14) . 6_656 ?
Br2 Ag1 Br1 108.314(18) . . ?
Br2 Ag1 Br1 108.313(18) . 1_565 ?
Br2 Ag1 Br3 103.08(2) . . ?
Br3 Ag1 Rb1 134.557(15) . . ?
Br3 Ag1 Rb1 134.557(15) . 1_565 ?
Br3 Ag1 Rb1 127.10(2) . 5_666 ?
Br3 Ag1 Rb2 58.943(14) . 1_565 ?
Br3 Ag1 Rb2 58.943(14) . . ?
Br3 Ag1 Rb2 55.049(14) . 6_666 ?
Br3 Ag1 Rb2 55.049(14) . 6_656 ?
Br3 Ag1 Br1 109.302(18) . 1_565 ?
Br3 Ag1 Br1 109.302(18) . . ?
Ag1 Rb1 Ag1 93.636(14) 5_666 . ?
Ag1 Rb1 Ag1 66.943(12) 1_545 . ?
Ag1 Rb1 Ag1 93.636(14) 5_666 1_545 ?
Ag1 Rb1 Rb1 56.529(6) . 1_565 ?
Ag1 Rb1 Rb1 123.472(6) . 1_545 ?
Ag1 Rb1 Rb1 123.472(6) 1_545 1_565 ?
Ag1 Rb1 Rb1 56.529(6) 1_545 1_545 ?
Ag1 Rb1 Rb1 90.0 5_666 1_565 ?
Ag1 Rb1 Rb1 90.0 5_666 1_545 ?
Rb1 Rb1 Rb1 180.00(3) 1_545 1_565 ?
Br1 Rb1 Ag1 39.680(9) . 1_545 ?
Br1 Rb1 Ag1 113.46(2) 5_656 . ?
Br1 Rb1 Ag1 39.679(9) . . ?
Br1 Rb1 Ag1 71.675(16) . 5_666 ?
Br1 Rb1 Ag1 41.488(9) 5_656 5_666 ?
Br1 Rb1 Ag1 70.590(14) 5_656 1_545 ?
Br1 Rb1 Ag1 113.46(2) 5_666 1_545 ?
Br1 Rb1 Ag1 41.488(9) 5_666 5_666 ?
Br1 Rb1 Ag1 70.591(14) 5_666 . ?
Br1 Rb1 Rb1 131.470(9) 5_666 1_545 ?
Br1 Rb1 Rb1 48.530(9) 5_656 1_545 ?
Br1 Rb1 Rb1 48.530(9) 5_666 1_565 ?
Br1 Rb1 Rb1 131.470(9) 5_656 1_565 ?
Br1 Rb1 Rb1 90.0 . 1_545 ?
Br1 Rb1 Rb1 90.0 . 1_565 ?
Br1 Rb1 Br1 75.393(19) 5_666 . ?
Br1 Rb1 Br1 82.940(18) 5_666 5_656 ?
Br1 Rb1 Br1 75.393(18) 5_656 . ?
Br1 Rb1 Br2 129.285(15) 5_666 5_566 ?
Br1 Rb1 Br2 129.285(15) 5_656 5_566 ?
Br2 Rb1 Ag1 39.459(13) 1_545 1_545 ?
Br2 Rb1 Ag1 114.100(16) 5_566 . ?
Br2 Rb1 Ag1 89.214(16) . 1_545 ?
Br2 Rb1 Ag1 89.214(16) 1_545 . ?
Br2 Rb1 Ag1 125.938(15) 1_545 5_666 ?
Br2 Rb1 Ag1 146.33(2) 5_566 5_666 ?
Br2 Rb1 Ag1 125.938(15) . 5_666 ?
Br2 Rb1 Ag1 114.100(16) 5_566 1_545 ?
Br2 Rb1 Ag1 39.459(13) . . ?
Br2 Rb1 Rb1 90.0 5_566 1_545 ?
Br2 Rb1 Rb1 90.0 5_566 1_565 ?
Br2 Rb1 Rb1 46.566(10) . 1_565 ?
Br2 Rb1 Rb1 46.567(10) 1_545 1_545 ?
Br2 Rb1 Rb1 133.434(10) . 1_545 ?
Br2 Rb1 Rb1 133.434(10) 1_545 1_565 ?
Br2 Rb1 Br1 77.208(16) . . ?
Br2 Rb1 Br1 88.674(12) . 5_666 ?
Br2 Rb1 Br1 77.208(16) 1_545 . ?
Br2 Rb1 Br1 152.55(3) 1_545 5_666 ?
Br2 Rb1 Br1 141.99(2) 5_566 . ?
Br2 Rb1 Br1 88.674(12) 1_545 5_656 ?
Br2 Rb1 Br1 152.55(3) . 5_656 ?
Br2 Rb1 Br2 75.440(17) . 5_566 ?
Br2 Rb1 Br2 75.440(17) 1_545 5_566 ?
Br2 Rb1 Br2 86.868(19) . 1_545 ?
Br2 Rb1 Br3 124.743(16) 1_545 2_565 ?
Br2 Rb1 Br3 124.743(16) . 2_565 ?
Br3 Rb1 Ag1 74.375(16) 2_565 5_666 ?
Br3 Rb1 Ag1 144.894(8) 2_565 1_545 ?
Br3 Rb1 Ag1 144.894(8) 2_565 . ?
Br3 Rb1 Rb1 90.0 2_565 1_545 ?
Br3 Rb1 Rb1 90.0 2_565 1_565 ?
Br3 Rb1 Br1 79.347(17) 2_565 5_666 ?
Br3 Rb1 Br1 146.05(2) 2_565 . ?
Br3 Rb1 Br1 79.347(17) 2_565 5_656 ?
Br3 Rb1 Br2 71.957(17) 2_565 5_566 ?
Ag1 Rb2 Ag1 105.329(8) 1_545 6_546 ?
Ag1 Rb2 Ag1 67.400(12) 6_546 6_556 ?
Ag1 Rb2 Ag1 156.631(18) . 6_546 ?
Ag1 Rb2 Ag1 105.328(8) . 6_556 ?
Ag1 Rb2 Ag1 156.632(18) 1_545 6_556 ?
Ag1 Rb2 Ag1 72.174(13) . 1_545 ?
Ag1 Rb2 Rb2 56.300(6) 6_556 1_565 ?
Ag1 Rb2 Rb2 126.087(7) 1_545 1_565 ?
Ag1 Rb2 Rb2 53.913(7) . 1_565 ?
Ag1 Rb2 Rb2 123.700(6) 6_546 1_565 ?
Br1 Rb2 Ag1 39.956(9) 6_556 6_546 ?
Br1 Rb2 Ag1 39.956(9) 6_556 6_556 ?
Br1 Rb2 Ag1 120.338(15) 6_556 . ?
Br1 Rb2 Ag1 120.339(15) 6_556 1_545 ?
Br1 Rb2 Rb2 90.0 6_556 1_565 ?
Br2 Rb2 Ag1 41.595(12) 1_545 1_545 ?
Br2 Rb2 Ag1 101.490(9) 1_545 6_546 ?
Br2 Rb2 Ag1 41.596(12) . . ?
Br2 Rb2 Ag1 158.645(19) 1_545 6_556 ?
Br2 Rb2 Ag1 158.64(2) . 6_546 ?
Br2 Rb2 Ag1 91.683(16) . 1_545 ?
Br2 Rb2 Ag1 91.684(16) 1_545 . ?
Br2 Rb2 Ag1 101.490(10) . 6_556 ?
Br2 Rb2 Rb2 48.718(9) . 1_565 ?
Br2 Rb2 Rb2 131.283(9) 1_545 1_565 ?
Br2 Rb2 Br1 138.659(9) 1_545 6_556 ?
Br2 Rb2 Br1 138.660(9) . 6_556 ?
Br2 Rb2 Br2 82.565(18) 1_545 . ?
Br3 Rb2 Ag1 42.168(13) 1_545 1_545 ?
Br3 Rb2 Ag1 72.413(13) 1_545 6_546 ?
Br3 Rb2 Ag1 39.942(12) 6_546 6_546 ?
Br3 Rb2 Ag1 39.942(12) 6_556 6_556 ?
Br3 Rb2 Ag1 116.522(19) . 6_546 ?
Br3 Rb2 Ag1 93.073(17) . 1_545 ?
Br3 Rb2 Ag1 42.167(13) . . ?
Br3 Rb2 Ag1 162.01(2) 6_546 . ?
Br3 Rb2 Ag1 99.013(9) 6_556 . ?
Br3 Rb2 Ag1 99.013(9) 6_546 1_545 ?
Br3 Rb2 Ag1 72.413(13) . 6_556 ?
Br3 Rb2 Ag1 116.522(19) 1_545 6_556 ?
Br3 Rb2 Ag1 93.073(17) 1_545 . ?
Br3 Rb2 Ag1 162.01(2) 6_556 1_545 ?
Br3 Rb2 Ag1 88.949(15) 6_546 6_556 ?
Br3 Rb2 Ag1 88.949(15) 6_556 6_546 ?
Br3 Rb2 Rb2 132.430(10) 1_545 1_565 ?
Br3 Rb2 Rb2 47.570(9) . 1_565 ?
Br3 Rb2 Rb2 132.406(10) 6_546 1_565 ?
Br3 Rb2 Rb2 47.594(10) 6_556 1_565 ?
Br3 Rb2 Br1 77.646(15) 6_556 6_556 ?
Br3 Rb2 Br1 77.646(15) 6_546 6_556 ?
Br3 Rb2 Br1 78.174(16) . 6_556 ?
Br3 Rb2 Br1 78.174(16) 1_545 6_556 ?
Br3 Rb2 Br2 74.407(13) . . ?
Br3 Rb2 Br2 128.42(2) . 1_545 ?
Br3 Rb2 Br2 125.67(2) 6_556 1_545 ?
Br3 Rb2 Br2 72.140(13) 6_556 . ?
Br3 Rb2 Br2 125.67(2) 6_546 . ?
Br3 Rb2 Br2 72.139(13) 6_546 1_545 ?
Br3 Rb2 Br2 74.407(13) 1_545 1_545 ?
Br3 Rb2 Br2 128.42(2) 1_545 . ?
Br3 Rb2 Br3 90.130(6) 1_545 6_546 ?
Br3 Rb2 Br3 84.860(19) 1_545 . ?
Br3 Rb2 Br3 155.82(2) . 6_546 ?
Br3 Rb2 Br3 84.812(19) 6_546 6_556 ?
Br3 Rb2 Br3 90.130(6) . 6_556 ?
Br3 Rb2 Br3 155.82(2) 1_545 6_556 ?
Ag1 Br1 Ag1 117.54(3) 1_545 . ?
Ag1 Br1 Rb1 79.706(12) 1_545 5_656 ?
Ag1 Br1 Rb1 81.875(18) . . ?
Ag1 Br1 Rb1 79.707(12) . 5_666 ?
Ag1 Br1 Rb1 162.53(2) . 5_656 ?
Ag1 Br1 Rb1 162.53(2) 1_545 5_666 ?
Ag1 Br1 Rb1 81.874(18) 1_545 . ?
Ag1 Br1 Rb2 81.783(18) . 6_656 ?
Ag1 Br1 Rb2 81.784(18) 1_545 6_656 ?
Rb1 Br1 Rb1 104.607(18) 5_666 . ?
Rb1 Br1 Rb1 104.607(18) 5_656 . ?
Rb1 Br1 Rb1 82.941(18) 5_666 5_656 ?
Rb1 Br1 Rb2 99.077(18) 5_666 6_656 ?
Rb1 Br1 Rb2 99.077(18) 5_656 6_656 ?
Rb2 Br1 Rb1 148.18(2) 6_656 . ?
Ag1 Br2 Rb1 87.288(18) . . ?
Ag1 Br2 Rb1 87.288(18) . 1_565 ?
Ag1 Br2 Rb1 163.48(3) . 5_566 ?
Ag1 Br2 Rb2 77.687(17) . . ?
Ag1 Br2 Rb2 77.687(17) . 1_565 ?
Rb1 Br2 Rb1 104.561(17) . 5_566 ?
Rb1 Br2 Rb1 104.560(17) 1_565 5_566 ?
Rb1 Br2 Rb1 86.868(19) . 1_565 ?
Rb1 Br2 Rb2 164.94(2) 1_565 . ?
Rb1 Br2 Rb2 164.94(2) . 1_565 ?
Rb1 Br2 Rb2 93.352(11) 1_565 1_565 ?
Rb1 Br2 Rb2 93.351(10) . . ?
Rb2 Br2 Rb1 89.975(16) . 5_566 ?
Rb2 Br2 Rb1 89.975(16) 1_565 5_566 ?
Rb2 Br2 Rb2 82.565(19) . 1_565 ?
Ag1 Br3 Rb1 176.88(3) . 2_564 ?
Ag1 Br3 Rb2 85.010(18) . 6_656 ?
Ag1 Br3 Rb2 85.010(18) . 6_666 ?
Ag1 Br3 Rb2 78.890(17) . 1_565 ?
Ag1 Br3 Rb2 78.890(17) . . ?
Rb2 Br3 Rb1 103.364(18) . 2_564 ?
Rb2 Br3 Rb1 92.694(17) 6_666 2_564 ?
Rb2 Br3 Rb1 92.694(17) 6_656 2_564 ?
Rb2 Br3 Rb1 103.364(18) 1_565 2_564 ?
Rb2 Br3 Rb2 84.813(19) 6_666 6_656 ?
Rb2 Br3 Rb2 92.905(6) . 6_656 ?
Rb2 Br3 Rb2 163.88(2) . 6_666 ?
Rb2 Br3 Rb2 163.88(2) 1_565 6_656 ?
Rb2 Br3 Rb2 92.905(6) 1_565 6_666 ?
Rb2 Br3 Rb2 84.859(19) . 1_565 ?

_olex2_exptl_crystal_mounting_method 
;
The crystal was coated in Fomblin-YR1800 and mounted on a 35 um MiTeGen loop
and collected at 293 K.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.763
_oxdiff_exptl_absorpt_empirical_full_min 0.696
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2024ncs0941_00
_database_code_depnum_ccdc_archive 'CCDC 2498637'
loop_
_audit_author_name
_audit_author_address
'Alexandra Longcake'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_audit_creation_date             2025-04-09
_audit_creation_method           
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         '0.5(Ag2 Cl6 Rb4)'
_chemical_formula_sum            'Ag Cl3 Rb2'
_chemical_formula_weight         385.16
_chemical_melting_point          .
_chemical_oxdiff_formula         Rb2AgCl3
_chemical_oxdiff_usercomment     'colourless block, cut, reference model 293K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.1863(5)
_cell_length_b                   4.4731(3)
_cell_length_c                   17.8170(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     732.12(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2887
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.7610
_cell_measurement_theta_min      3.1790
_shelx_estimated_absorpt_T_max   0.430
_shelx_estimated_absorpt_T_min   0.133
_exptl_absorpt_coefficient_mu    16.934
_exptl_absorpt_correction_T_max  0.578
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.104a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.494
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             688
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 0 0.0808
-1 -2 1 0.0889
-2 0 1 0.0351
1 0 2 0.0281
-1 0 -2 0.0317
1 0 -2 0.0393
-1 0 2 0.0451
0 0 -1 0.0313

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 1.9998 -0.0014 0.0337 0.1027 0.3080
-0.9996 -1.9998 1.0010 0.0011 0.0519 -0.3247
-1.9996 0.0000 0.9996 0.0348 0.1546 -0.0166
0.9998 0.0000 2.0001 -0.1060 -0.0323 0.0030
-0.9998 -0.0000 -2.0001 0.1060 0.0323 -0.0030
0.9998 -0.0001 -1.9998 0.0358 -0.1043 0.0115
-0.9998 0.0001 1.9998 -0.0358 0.1043 -0.0115
-0.0000 -0.0000 -1.0000 0.0355 -0.0180 0.0021

_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7552
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.041
_diffrn_reflns_theta_min         2.286
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  32.00   0.50    1.00    --    8.65 -77.00 -90.00  106
  2  ω    -73.00 -35.00   0.50    1.00    --    8.65 -19.00-120.00   76
  3  ω    -23.00  39.00   0.50    1.00    --   -7.71  57.00 -30.00  124
  4  ω     -3.00  36.00   0.50    1.00    --    8.65  57.00   0.00   78
  5  ω     -7.00  39.00   0.50    1.00    --    8.65  57.00  30.00   92
  6  ω    -62.00 -35.00   0.50    1.00    --    8.65 -19.00 -90.00   54
  7  ω      1.00  30.00   0.50    1.00    --    8.65 -99.00-150.00   58
  8  ω     12.00  60.00   0.50    1.00    --    8.65-123.00  22.00   96
  9  ω     15.00  63.00   0.50    1.00    --    8.65-128.00 116.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0351320000
_diffrn_orient_matrix_UB_12      -0.0007580000
_diffrn_orient_matrix_UB_13      -0.0354581000
_diffrn_orient_matrix_UB_21      -0.0683418000
_diffrn_orient_matrix_UB_22      0.0172097000
_diffrn_orient_matrix_UB_23      0.0179903000
_diffrn_orient_matrix_UB_31      0.0072573000
_diffrn_orient_matrix_UB_32      0.1576602000
_diffrn_orient_matrix_UB_33      -0.0021315000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                819
_reflns_number_total             1066
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.902
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1066
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+0.1178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0612
_refine_special_details          
;
All atoms were refined using anisotopic displacement parameters. A global 
rigid bond restraint was applied to the model.
;
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.62128(5) 0.750000 0.36909(2) 0.03863(15) Uani 1 2 d S T P . .
Rb1 Rb 0.76098(6) 0.250000 0.54384(3) 0.03189(16) Uani 1 2 d S T P . .
Rb2 Rb 0.42165(6) 0.250000 0.21276(3) 0.03103(15) Uani 1 2 d S T P . .
Cl1 Cl 0.87826(14) 0.750000 0.42717(7) 0.0314(3) Uani 1 2 d S T P . .
Cl2 Cl 0.49283(16) 0.250000 0.40259(7) 0.0342(3) Uani 1 2 d S T P . .
Cl3 Cl 0.68454(14) 0.750000 0.22680(7) 0.0312(3) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Rb1 3.8390(7) 5_666 ?
Ag1 Rb1 4.0427(6) 1_565 ?
Ag1 Rb1 4.0427(6) . ?
Ag1 Rb2 4.0153(6) . ?
Ag1 Rb2 3.8395(6) 6_656 ?
Ag1 Rb2 3.8395(6) 6_666 ?
Ag1 Rb2 4.0154(6) 1_565 ?
Ag1 Cl1 2.5775(14) . ?
Ag1 Cl2 2.5983(8) . ?
Ag1 Cl2 2.5982(8) 1_565 ?
Ag1 Cl3 2.6009(14) . ?
Rb1 Rb1 4.4731(3) 1_565 ?
Rb1 Rb1 4.4731(3) 1_545 ?
Rb1 Cl1 3.2379(10) 1_545 ?
Rb1 Cl1 3.3540(14) 5_766 ?
Rb1 Cl1 3.2379(10) . ?
Rb1 Cl2 3.3689(12) 5_666 ?
Rb1 Cl2 3.3689(12) 5_656 ?
Rb1 Cl2 3.5216(15) . ?
Rb1 Cl3 3.2980(13) 2_665 ?
Rb2 Rb2 4.4731(3) 1_565 ?
Rb2 Cl1 3.3730(10) 6_556 ?
Rb2 Cl1 3.3730(10) 6_546 ?
Rb2 Cl2 3.4448(14) . ?
Rb2 Cl3 3.3024(10) 6_556 ?
Rb2 Cl3 3.3024(10) 6_546 ?
Rb2 Cl3 3.3011(11) 1_545 ?
Rb2 Cl3 3.3011(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rb1 Ag1 Rb1 88.804(13) 5_666 . ?
Rb1 Ag1 Rb1 88.804(13) 5_666 1_565 ?
Rb1 Ag1 Rb1 67.179(11) . 1_565 ?
Rb1 Ag1 Rb2 82.099(13) 5_666 1_565 ?
Rb1 Ag1 Rb2 144.177(6) 5_666 6_666 ?
Rb1 Ag1 Rb2 144.177(6) 5_666 6_656 ?
Rb1 Ag1 Rb2 82.099(13) 5_666 . ?
Rb2 Ag1 Rb1 112.747(15) 6_656 1_565 ?
Rb2 Ag1 Rb1 112.747(15) 6_666 . ?
Rb2 Ag1 Rb1 75.057(12) 6_656 . ?
Rb2 Ag1 Rb1 170.882(16) . 1_565 ?
Rb2 Ag1 Rb1 111.781(7) . . ?
Rb2 Ag1 Rb1 75.057(12) 6_666 1_565 ?
Rb2 Ag1 Rb1 170.882(16) 1_565 . ?
Rb2 Ag1 Rb1 111.781(7) 1_565 1_565 ?
Rb2 Ag1 Rb2 71.254(13) 6_666 6_656 ?
Rb2 Ag1 Rb2 67.697(11) . 1_565 ?
Rb2 Ag1 Rb2 74.948(7) 6_656 . ?
Rb2 Ag1 Rb2 112.906(12) 6_656 1_565 ?
Rb2 Ag1 Rb2 74.948(7) 6_666 1_565 ?
Rb2 Ag1 Rb2 112.906(12) 6_666 . ?
Cl1 Ag1 Rb1 53.13(2) . . ?
Cl1 Ag1 Rb1 53.13(2) . 1_565 ?
Cl1 Ag1 Rb1 132.49(3) . 5_666 ?
Cl1 Ag1 Rb2 134.17(2) . . ?
Cl1 Ag1 Rb2 59.62(2) . 6_666 ?
Cl1 Ag1 Rb2 134.17(2) . 1_565 ?
Cl1 Ag1 Rb2 59.62(2) . 6_656 ?
Cl1 Ag1 Cl2 108.89(3) . 1_565 ?
Cl1 Ag1 Cl2 108.89(3) . . ?
Cl1 Ag1 Cl3 100.76(4) . . ?
Cl2 Ag1 Rb1 116.32(3) 1_565 . ?
Cl2 Ag1 Rb1 116.32(3) . 1_565 ?
Cl2 Ag1 Rb1 59.45(3) . 5_666 ?
Cl2 Ag1 Rb1 59.40(3) 1_565 1_565 ?
Cl2 Ag1 Rb1 59.45(3) 1_565 5_666 ?
Cl2 Ag1 Rb1 59.40(3) . . ?
Cl2 Ag1 Rb2 84.96(3) . 6_656 ?
Cl2 Ag1 Rb2 84.96(3) 1_565 6_666 ?
Cl2 Ag1 Rb2 58.16(3) . . ?
Cl2 Ag1 Rb2 156.21(3) 1_565 6_656 ?
Cl2 Ag1 Rb2 115.55(3) . 1_565 ?
Cl2 Ag1 Rb2 156.21(3) . 6_666 ?
Cl2 Ag1 Rb2 58.16(3) 1_565 1_565 ?
Cl2 Ag1 Rb2 115.56(3) 1_565 . ?
Cl2 Ag1 Cl2 118.81(6) 1_565 . ?
Cl2 Ag1 Cl3 108.99(3) . . ?
Cl2 Ag1 Cl3 108.99(3) 1_565 . ?
Cl3 Ag1 Rb1 132.83(2) . . ?
Cl3 Ag1 Rb1 132.83(2) . 1_565 ?
Cl3 Ag1 Rb1 126.75(3) . 5_666 ?
Cl3 Ag1 Rb2 54.97(2) . . ?
Cl3 Ag1 Rb2 57.94(2) . 6_656 ?
Cl3 Ag1 Rb2 54.97(2) . 1_565 ?
Cl3 Ag1 Rb2 57.94(2) . 6_666 ?
Ag1 Rb1 Ag1 91.196(13) 5_666 . ?
Ag1 Rb1 Ag1 91.196(13) 5_666 1_545 ?
Ag1 Rb1 Ag1 67.179(12) 1_545 . ?
Ag1 Rb1 Rb1 56.411(6) 1_545 1_545 ?
Ag1 Rb1 Rb1 90.0 5_666 1_545 ?
Ag1 Rb1 Rb1 123.590(6) . 1_545 ?
Ag1 Rb1 Rb1 56.411(6) . 1_565 ?
Ag1 Rb1 Rb1 90.0 5_666 1_565 ?
Ag1 Rb1 Rb1 123.590(6) 1_545 1_565 ?
Rb1 Rb1 Rb1 180.00(3) 1_565 1_545 ?
Cl1 Rb1 Ag1 89.62(2) 1_545 . ?
Cl1 Rb1 Ag1 147.30(3) 5_766 5_666 ?
Cl1 Rb1 Ag1 39.56(2) . . ?
Cl1 Rb1 Ag1 89.62(2) . 1_545 ?
Cl1 Rb1 Ag1 39.56(2) 1_545 1_545 ?
Cl1 Rb1 Ag1 124.32(2) 1_545 5_666 ?
Cl1 Rb1 Ag1 115.61(2) 5_766 1_545 ?
Cl1 Rb1 Ag1 124.32(2) . 5_666 ?
Cl1 Rb1 Ag1 115.61(2) 5_766 . ?
Cl1 Rb1 Rb1 90.0 5_766 1_545 ?
Cl1 Rb1 Rb1 46.311(17) . 1_565 ?
Cl1 Rb1 Rb1 46.311(17) 1_545 1_545 ?
Cl1 Rb1 Rb1 133.689(17) . 1_545 ?
Cl1 Rb1 Rb1 90.0 5_766 1_565 ?
Cl1 Rb1 Rb1 133.689(17) 1_545 1_565 ?
Cl1 Rb1 Cl1 87.38(3) 1_545 . ?
Cl1 Rb1 Cl1 76.71(3) 1_545 5_766 ?
Cl1 Rb1 Cl1 76.71(3) . 5_766 ?
Cl1 Rb1 Cl2 129.81(3) 5_766 5_656 ?
Cl1 Rb1 Cl2 143.25(4) 5_766 . ?
Cl1 Rb1 Cl2 76.94(3) . . ?
Cl1 Rb1 Cl2 129.81(3) 5_766 5_666 ?
Cl1 Rb1 Cl2 150.55(4) . 5_656 ?
Cl1 Rb1 Cl2 76.94(3) 1_545 . ?
Cl1 Rb1 Cl2 87.34(3) . 5_666 ?
Cl1 Rb1 Cl2 87.34(3) 1_545 5_656 ?
Cl1 Rb1 Cl2 150.55(4) 1_545 5_666 ?
Cl1 Rb1 Cl3 125.74(3) 1_545 2_665 ?
Cl1 Rb1 Cl3 125.74(3) . 2_665 ?
Cl2 Rb1 Ag1 39.427(13) . 1_545 ?
Cl2 Rb1 Ag1 68.36(2) 5_656 1_545 ?
Cl2 Rb1 Ag1 68.36(2) 5_666 . ?
Cl2 Rb1 Ag1 111.46(3) 5_656 . ?
Cl2 Rb1 Ag1 41.621(17) 5_656 5_666 ?
Cl2 Rb1 Ag1 41.621(18) 5_666 5_666 ?
Cl2 Rb1 Ag1 69.45(3) . 5_666 ?
Cl2 Rb1 Ag1 111.46(3) 5_666 1_545 ?
Cl2 Rb1 Ag1 39.427(13) . . ?
Cl2 Rb1 Rb1 48.403(17) 5_656 1_545 ?
Cl2 Rb1 Rb1 131.597(18) 5_666 1_545 ?
Cl2 Rb1 Rb1 131.597(17) 5_656 1_565 ?
Cl2 Rb1 Rb1 48.403(18) 5_666 1_565 ?
Cl2 Rb1 Rb1 90.0 . 1_565 ?
Cl2 Rb1 Rb1 90.0 . 1_545 ?
Cl2 Rb1 Cl2 73.64(3) 5_656 . ?
Cl2 Rb1 Cl2 73.64(3) 5_666 . ?
Cl2 Rb1 Cl2 83.19(4) 5_656 5_666 ?
Cl3 Rb1 Ag1 74.89(3) 2_665 5_666 ?
Cl3 Rb1 Ag1 144.039(11) 2_665 . ?
Cl3 Rb1 Ag1 144.039(11) 2_665 1_545 ?
Cl3 Rb1 Rb1 90.0 2_665 1_565 ?
Cl3 Rb1 Rb1 90.0 2_665 1_545 ?
Cl3 Rb1 Cl1 72.41(3) 2_665 5_766 ?
Cl3 Rb1 Cl2 79.92(3) 2_665 5_656 ?
Cl3 Rb1 Cl2 79.92(3) 2_665 5_666 ?
Cl3 Rb1 Cl2 144.34(4) 2_665 . ?
Ag1 Rb2 Ag1 71.254(13) 6_546 6_556 ?
Ag1 Rb2 Ag1 67.697(11) . 1_545 ?
Ag1 Rb2 Ag1 156.367(17) 6_546 . ?
Ag1 Rb2 Ag1 105.499(8) 6_546 1_545 ?
Ag1 Rb2 Ag1 105.499(8) 6_556 . ?
Ag1 Rb2 Ag1 156.367(17) 6_556 1_545 ?
Ag1 Rb2 Rb2 56.152(6) . 1_565 ?
Ag1 Rb2 Rb2 125.627(6) 6_546 1_565 ?
Ag1 Rb2 Rb2 123.849(6) 1_545 1_565 ?
Ag1 Rb2 Rb2 54.373(6) 6_556 1_565 ?
Cl1 Rb2 Ag1 91.18(2) 6_546 6_556 ?
Cl1 Rb2 Ag1 159.39(3) 6_546 . ?
Cl1 Rb2 Ag1 101.382(17) 6_546 1_545 ?
Cl1 Rb2 Ag1 101.382(17) 6_556 . ?
Cl1 Rb2 Ag1 41.24(2) 6_556 6_556 ?
Cl1 Rb2 Ag1 159.39(3) 6_556 1_545 ?
Cl1 Rb2 Ag1 41.24(2) 6_546 6_546 ?
Cl1 Rb2 Ag1 91.18(2) 6_556 6_546 ?
Cl1 Rb2 Rb2 48.464(15) 6_556 1_565 ?
Cl1 Rb2 Rb2 131.535(15) 6_546 1_565 ?
Cl1 Rb2 Cl1 83.07(3) 6_546 6_556 ?
Cl1 Rb2 Cl2 138.431(15) 6_546 . ?
Cl1 Rb2 Cl2 138.431(15) 6_556 . ?
Cl2 Rb2 Ag1 39.849(14) . . ?
Cl2 Rb2 Ag1 39.849(14) . 1_545 ?
Cl2 Rb2 Ag1 120.62(2) . 6_546 ?
Cl2 Rb2 Ag1 120.62(2) . 6_556 ?
Cl2 Rb2 Rb2 90.0 . 1_565 ?
Cl3 Rb2 Ag1 40.18(2) 1_545 1_545 ?
Cl3 Rb2 Ag1 99.199(17) 1_545 6_546 ?
Cl3 Rb2 Ag1 92.54(2) 6_556 6_546 ?
Cl3 Rb2 Ag1 72.41(2) 6_546 1_545 ?
Cl3 Rb2 Ag1 92.54(2) 6_546 6_556 ?
Cl3 Rb2 Ag1 41.87(2) 6_546 6_546 ?
Cl3 Rb2 Ag1 41.87(2) 6_556 6_556 ?
Cl3 Rb2 Ag1 161.65(3) 1_545 6_556 ?
Cl3 Rb2 Ag1 89.47(2) . 1_545 ?
Cl3 Rb2 Ag1 116.89(3) 6_546 . ?
Cl3 Rb2 Ag1 99.199(17) . 6_556 ?
Cl3 Rb2 Ag1 40.18(2) . . ?
Cl3 Rb2 Ag1 161.66(3) . 6_546 ?
Cl3 Rb2 Ag1 116.89(3) 6_556 1_545 ?
Cl3 Rb2 Ag1 89.47(2) 1_545 . ?
Cl3 Rb2 Ag1 72.41(2) 6_556 . ?
Cl3 Rb2 Rb2 132.651(17) 1_545 1_565 ?
Cl3 Rb2 Rb2 47.350(17) . 1_565 ?
Cl3 Rb2 Rb2 47.371(17) 6_556 1_565 ?
Cl3 Rb2 Rb2 132.629(17) 6_546 1_565 ?
Cl3 Rb2 Cl1 72.13(3) . 6_556 ?
Cl3 Rb2 Cl1 73.38(3) 6_546 6_546 ?
Cl3 Rb2 Cl1 126.28(3) 1_545 6_556 ?
Cl3 Rb2 Cl1 127.75(3) 6_546 6_556 ?
Cl3 Rb2 Cl1 126.28(3) . 6_546 ?
Cl3 Rb2 Cl1 73.38(3) 6_556 6_556 ?
Cl3 Rb2 Cl1 127.75(3) 6_556 6_546 ?
Cl3 Rb2 Cl1 72.13(3) 1_545 6_546 ?
Cl3 Rb2 Cl2 78.76(3) 6_556 . ?
Cl3 Rb2 Cl2 77.69(3) 1_545 . ?
Cl3 Rb2 Cl2 78.76(3) 6_546 . ?
Cl3 Rb2 Cl2 77.69(3) . . ?
Cl3 Rb2 Cl3 89.941(8) . 6_556 ?
Cl3 Rb2 Cl3 85.26(3) 6_546 6_556 ?
Cl3 Rb2 Cl3 156.444(19) . 6_546 ?
Cl3 Rb2 Cl3 156.444(19) 1_545 6_556 ?
Cl3 Rb2 Cl3 89.941(8) 1_545 6_546 ?
Cl3 Rb2 Cl3 85.30(3) 1_545 . ?
Ag1 Cl1 Rb1 87.31(3) . . ?
Ag1 Cl1 Rb1 165.19(5) . 5_766 ?
Ag1 Cl1 Rb1 87.31(3) . 1_565 ?
Ag1 Cl1 Rb2 79.13(3) . 6_656 ?
Ag1 Cl1 Rb2 79.13(3) . 6_666 ?
Rb1 Cl1 Rb1 103.29(3) 1_565 5_766 ?
Rb1 Cl1 Rb1 103.29(3) . 5_766 ?
Rb1 Cl1 Rb1 87.38(3) . 1_565 ?
Rb1 Cl1 Rb2 166.38(5) 1_565 6_656 ?
Rb1 Cl1 Rb2 89.83(3) 5_766 6_656 ?
Rb1 Cl1 Rb2 166.38(5) . 6_666 ?
Rb1 Cl1 Rb2 93.201(11) 1_565 6_666 ?
Rb1 Cl1 Rb2 93.200(11) . 6_656 ?
Rb1 Cl1 Rb2 89.83(3) 5_766 6_666 ?
Rb2 Cl1 Rb2 83.07(3) 6_656 6_666 ?
Ag1 Cl2 Ag1 118.81(6) . 1_545 ?
Ag1 Cl2 Rb1 78.927(16) . 5_666 ?
Ag1 Cl2 Rb1 78.927(16) 1_545 5_656 ?
Ag1 Cl2 Rb1 81.17(3) . . ?
Ag1 Cl2 Rb1 161.97(5) 1_545 5_666 ?
Ag1 Cl2 Rb1 81.17(3) 1_545 . ?
Ag1 Cl2 Rb1 161.97(5) . 5_656 ?
Ag1 Cl2 Rb2 81.99(3) 1_545 . ?
Ag1 Cl2 Rb2 81.99(3) . . ?
Rb1 Cl2 Rb1 106.36(3) 5_666 . ?
Rb1 Cl2 Rb1 106.36(3) 5_656 . ?
Rb1 Cl2 Rb1 83.19(3) 5_656 5_666 ?
Rb1 Cl2 Rb2 98.44(3) 5_656 . ?
Rb1 Cl2 Rb2 98.44(3) 5_666 . ?
Rb2 Cl2 Rb1 146.55(5) . . ?
Ag1 Cl3 Rb1 175.82(5) . 2_664 ?
Ag1 Cl3 Rb2 84.86(3) . . ?
Ag1 Cl3 Rb2 84.86(3) . 1_565 ?
Ag1 Cl3 Rb2 80.18(3) . 6_666 ?
Ag1 Cl3 Rb2 80.18(3) . 6_656 ?
Rb1 Cl3 Rb2 102.84(3) 2_664 6_666 ?
Rb1 Cl3 Rb2 92.07(3) 2_664 . ?
Rb1 Cl3 Rb2 102.84(3) 2_664 6_656 ?
Rb1 Cl3 Rb2 92.07(3) 2_664 1_565 ?
Rb2 Cl3 Rb2 165.03(4) . 6_666 ?
Rb2 Cl3 Rb2 92.773(8) . 6_656 ?
Rb2 Cl3 Rb2 85.26(3) 6_666 6_656 ?
Rb2 Cl3 Rb2 165.03(4) 1_565 6_656 ?
Rb2 Cl3 Rb2 85.30(3) . 1_565 ?
Rb2 Cl3 Rb2 92.773(8) 1_565 6_666 ?

loop_
_axis.id
_axis.system
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source abstract . source . . . 0.99999981 0.00000000 -0.00060842
omega abstract rotation goniometer -1 . -0.21212000 0.00000000 0.00000000
1.00000000
kappa abstract rotation goniometer -1 omega 0.71076000 -0.76528844 0.00000000
0.64368750
phi abstract rotation goniometer -1 kappa . -0.00001047 0.00000000 1.00000000
theta abstract rotation goniometer -1 . -0.01314000 0.00000000 0.00000000
1.00000000
matrixX abstract general general . phi . 1.00000000 0.00000000 0.00000000
matrixY abstract general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ abstract general general . phi . 0.00000000 0.00000000 1.00000000
dacX abstract translation general . phi . 0.00000000 1.00000000 0.00000000
dacY abstract translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ abstract translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_exptl_crystal_mounting_method 
'Crystal was mounted on a 35 um MiTeGen loop and collected at 293(2) K.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.335
_oxdiff_exptl_absorpt_empirical_full_min 0.730
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2024ncs0941_05
_database_code_depnum_ccdc_archive 'CCDC 2498644'
loop_
_audit_author_name
_audit_author_address
'Alexandra Longcake'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_PLAT029_2024ncs0941_05      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.547 Why?  
RESPONSE: This collection was conducted inside a Diamond Anvil Cell (DAC) at
3.56(5) GPa. The completeness of the dataset is limited by the opening angle of
the DAC (~40 degrees). The data were truncated to 0.82 angstroms during 
reduction.
;
_vrf_PLAT911_2024ncs0941_05      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        227 Report
RESPONSE: This collection was conducted inside a Diamond Anvil Cell (DAC) at
3.56(5) GPa. The completeness of the dataset is limited by the opening angle of
the DAC (~40 degrees). The data were truncated to 0.82 angstroms during 
reduction.
;
# end Validation Reply Form
#==============================================================================
_audit_creation_date             2025-04-09
_audit_creation_method           
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         '0.5(Ag2 Cl6 Rb4)'
_chemical_formula_sum            'Ag Cl3 Rb2'
_chemical_formula_weight         385.16
_chemical_melting_point          .
_chemical_oxdiff_formula         Rb2AgCl3
_chemical_oxdiff_usercomment     'colourless block, Daphne-7575, ruby=695.51nm'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.6577(5)
_cell_length_b                   4.32749(10)
_cell_length_c                   17.0338(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     638.19(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4050
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       3560000
_cell_measurement_theta_max      25.6100
_cell_measurement_theta_min      2.6310
_shelx_estimated_absorpt_T_max   0.389
_shelx_estimated_absorpt_T_min   0.112
_exptl_absorpt_coefficient_mu    19.426
_exptl_absorpt_correction_T_max  0.00985
_exptl_absorpt_correction_T_min  0.00174
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.104a (Rigaku Oxford Diffraction, 2025)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.009
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 0.547
_diffrn_reflns_Laue_measured_fraction_max 0.543
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7029
_diffrn_reflns_point_group_measured_fraction_full 0.547
_diffrn_reflns_point_group_measured_fraction_max 0.543
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.704
_diffrn_reflns_theta_min         2.639
_diffrn_ambient_environment      Daphne-7575
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         3560000
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.547
_diffrn_measured_fraction_theta_max 0.543
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  50.00   0.50    3.00    --  -17.77-114.00  45.00   90
  2  ω    -39.00  39.00   0.50    3.00    --  -17.77   0.00-180.00  156
  3  ω    -32.00  47.00   0.50    3.00    --  -17.77 -26.00   8.00  158
  4  ω    -55.00  22.00   0.50    3.00    --  -17.77  53.00 -17.00  154
  5  ω    -16.00  26.00   0.50    3.00    --  -17.77 -67.00-157.00   84
  6  ω    -84.00 -26.00   0.50    3.00    --  -17.77 114.00 135.00  116
  7  ω    -27.00  26.00   0.50    3.00    --   18.55  40.00 167.00  106
  8  ω    -14.00  62.00   0.50    3.00    --   18.55 -67.00  23.00  152
  9  ω    -32.00  10.00   0.50    3.00    --   18.55  82.00 151.00   84
 10  ω     -4.00  49.00   0.50    3.00    --   18.55 -57.00-150.00  106
 11  ω    -27.00  26.00   0.50    3.00    --   18.55  40.00 -12.00  106
 12  ω    -38.00  -9.00   0.50    3.00    --  -17.77  77.00 150.00   58
 13  ω    -56.00 -34.00   0.50    3.00    --  -17.77  57.00-150.00   44
 14  ω    -84.00 -26.00   0.50    3.00    --  -17.77 114.00 -45.00  116
 15  ω    -36.00 -16.00   0.50    3.00    --  -17.77  38.00   0.00   40
 16  ω      9.00  30.00   0.50    3.00    --  -17.77 -77.00-180.00   42
 17  ω     30.00  63.00   0.50    3.00    --   18.55 -99.00  60.00   66
 18  ω    -27.00  10.00   0.50    3.00    --   18.55 -19.00-180.00   74
 19  ω    -20.00   4.00   0.50    3.00    --   18.55  57.00-180.00   48
 20  ω     -4.00  18.00   0.50    3.00    --   18.55 -57.00  60.00   44
 21  ω    -56.00   4.00   0.50    3.00    --  -17.77  57.00-180.00  120
 22  ω   -112.00 -68.00   0.50    3.00    --  -17.77-178.00  90.00   88
 23  ω    -22.00  19.00   0.50    3.00    --  -17.77 -53.00  17.00   82
 24  ω    -19.00  22.00   0.50    3.00    --   18.55  53.00 162.00   82
 25  ω     30.00  71.00   0.50    3.00    --   18.55 -99.00-150.00   82
 26  ω    -39.00  39.00   0.50    3.00    --   18.55   0.00   0.00  156
 27  ω    -43.00  -3.00   0.50    3.00    --   18.55  19.00-150.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0543721000
_diffrn_orient_matrix_UB_12      -0.0026026000
_diffrn_orient_matrix_UB_13      -0.0311451000
_diffrn_orient_matrix_UB_21      -0.0476903000
_diffrn_orient_matrix_UB_22      0.1047087000
_diffrn_orient_matrix_UB_23      0.0209626000
_diffrn_orient_matrix_UB_31      0.0384664000
_diffrn_orient_matrix_UB_32      0.1260871000
_diffrn_orient_matrix_UB_33      -0.0180192000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          
;
Because this is a high pressure dataset, the resolution of the 
data were limited to 0.82 angstroms during reduction. The opening 
angle of the DAC was defined to be 37 degrees during reduction. During 
refinalisation, an Rint frame filter of 0.4 was applied.
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                368
_reflns_number_total             378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.471
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         378
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.231
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1101P)²+1.9793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1664
_refine_special_details          
;
The structure was solved by importing a reference model that was collected
inside of the DAC at the previous pressure point. All atoms were refined 
using anisotropic displacement parameters. A global rigid bond restraint was
applied to the model.
;
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.6231(2) 0.750000 0.36454(11) 0.0547(7) Uani 1 2 d S T P . .
Rb1 Rb 0.7538(2) 0.250000 0.53968(13) 0.0474(8) Uani 1 2 d S T P . .
Rb2 Rb 0.4440(2) 0.250000 0.20764(13) 0.0479(7) Uani 1 2 d S T P . .
Cl1 Cl 0.8904(6) 0.750000 0.4281(3) 0.0500(14) Uani 1 2 d S T P . .
Cl2 Cl 0.4903(6) 0.250000 0.4025(3) 0.0505(14) Uani 1 2 d S T P . .
Cl3 Cl 0.7130(6) 0.750000 0.2217(3) 0.0495(13) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Rb1 3.648(3) 5_666 ?
Ag1 Rb1 3.855(2) . ?
Ag1 Rb1 3.855(2) 1_565 ?
Ag1 Rb2 3.772(2) 1_565 ?
Ag1 Rb2 3.730(2) 6_656 ?
Ag1 Rb2 3.730(2) 6_666 ?
Ag1 Rb2 3.772(2) . ?
Ag1 Cl1 2.555(6) . ?
Ag1 Cl2 2.534(3) 1_565 ?
Ag1 Cl2 2.534(3) . ?
Ag1 Cl3 2.555(6) . ?
Rb1 Rb1 4.32749(10) 1_545 ?
Rb1 Rb1 4.32749(10) 1_565 ?
Rb1 Cl1 3.114(4) . ?
Rb1 Cl1 3.129(5) 5_766 ?
Rb1 Cl1 3.114(4) 1_545 ?
Rb1 Cl2 3.181(5) 5_666 ?
Rb1 Cl2 3.181(5) 5_656 ?
Rb1 Cl2 3.265(6) . ?
Rb1 Cl3 3.114(6) 2_665 ?
Rb2 Rb2 4.32749(10) 1_565 ?
Rb2 Cl1 3.200(5) 6_556 ?
Rb2 Cl1 3.200(5) 6_546 ?
Rb2 Cl2 3.344(6) . ?
Rb2 Cl3 3.188(4) 1_545 ?
Rb2 Cl3 3.188(4) . ?
Rb2 Cl3 3.183(4) 6_546 ?
Rb2 Cl3 3.183(4) 6_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rb1 Ag1 Rb1 68.28(5) 1_565 . ?
Rb1 Ag1 Rb1 85.21(5) 5_666 . ?
Rb1 Ag1 Rb1 85.21(5) 5_666 1_565 ?
Rb1 Ag1 Rb2 87.08(5) 5_666 . ?
Rb1 Ag1 Rb2 144.45(2) 5_666 6_666 ?
Rb1 Ag1 Rb2 144.45(2) 5_666 6_656 ?
Rb1 Ag1 Rb2 87.08(5) 5_666 1_565 ?
Rb2 Ag1 Rb1 110.30(3) 1_565 1_565 ?
Rb2 Ag1 Rb1 73.20(4) 6_666 1_565 ?
Rb2 Ag1 Rb1 110.30(3) . . ?
Rb2 Ag1 Rb1 172.25(7) 1_565 . ?
Rb2 Ag1 Rb1 111.23(5) 6_656 1_565 ?
Rb2 Ag1 Rb1 73.20(4) 6_656 . ?
Rb2 Ag1 Rb1 111.23(5) 6_666 . ?
Rb2 Ag1 Rb1 172.25(7) . 1_565 ?
Rb2 Ag1 Rb2 113.92(5) 6_666 . ?
Rb2 Ag1 Rb2 74.92(3) 6_656 . ?
Rb2 Ag1 Rb2 70.00(5) 1_565 . ?
Rb2 Ag1 Rb2 70.92(5) 6_666 6_656 ?
Rb2 Ag1 Rb2 74.92(3) 6_666 1_565 ?
Rb2 Ag1 Rb2 113.92(5) 6_656 1_565 ?
Cl1 Ag1 Rb1 128.37(16) . 5_666 ?
Cl1 Ag1 Rb1 53.58(10) . 1_565 ?
Cl1 Ag1 Rb1 53.58(10) . . ?
Cl1 Ag1 Rb2 57.66(11) . 6_656 ?
Cl1 Ag1 Rb2 57.66(11) . 6_666 ?
Cl1 Ag1 Rb2 132.27(10) . 1_565 ?
Cl1 Ag1 Rb2 132.27(10) . . ?
Cl1 Ag1 Cl3 97.33(19) . . ?
Cl2 Ag1 Rb1 58.67(12) 1_565 5_666 ?
Cl2 Ag1 Rb1 57.07(13) . . ?
Cl2 Ag1 Rb1 114.51(15) 1_565 . ?
Cl2 Ag1 Rb1 114.51(15) . 1_565 ?
Cl2 Ag1 Rb1 57.07(13) 1_565 1_565 ?
Cl2 Ag1 Rb1 58.67(12) . 5_666 ?
Cl2 Ag1 Rb2 60.30(14) 1_565 1_565 ?
Cl2 Ag1 Rb2 156.55(12) 1_565 6_656 ?
Cl2 Ag1 Rb2 156.55(12) . 6_666 ?
Cl2 Ag1 Rb2 118.95(14) 1_565 . ?
Cl2 Ag1 Rb2 85.80(11) 1_565 6_666 ?
Cl2 Ag1 Rb2 85.80(11) . 6_656 ?
Cl2 Ag1 Rb2 118.95(14) . 1_565 ?
Cl2 Ag1 Rb2 60.30(14) . . ?
Cl2 Ag1 Cl1 107.63(14) . . ?
Cl2 Ag1 Cl1 107.63(14) 1_565 . ?
Cl2 Ag1 Cl2 117.3(2) 1_565 . ?
Cl2 Ag1 Cl3 112.42(15) 1_565 . ?
Cl2 Ag1 Cl3 112.42(15) . . ?
Cl3 Ag1 Rb1 134.30(15) . 5_666 ?
Cl3 Ag1 Rb1 130.36(10) . . ?
Cl3 Ag1 Rb1 130.36(10) . 1_565 ?
Cl3 Ag1 Rb2 56.66(10) . . ?
Cl3 Ag1 Rb2 57.25(10) . 6_656 ?
Cl3 Ag1 Rb2 56.66(10) . 1_565 ?
Cl3 Ag1 Rb2 57.25(10) . 6_666 ?
Ag1 Rb1 Ag1 94.79(5) 5_666 . ?
Ag1 Rb1 Ag1 68.28(5) . 1_545 ?
Ag1 Rb1 Ag1 94.79(5) 5_666 1_545 ?
Ag1 Rb1 Rb1 124.14(2) 1_545 1_565 ?
Ag1 Rb1 Rb1 90.0 5_666 1_545 ?
Ag1 Rb1 Rb1 124.14(2) . 1_545 ?
Ag1 Rb1 Rb1 55.86(2) 1_545 1_545 ?
Ag1 Rb1 Rb1 55.86(2) . 1_565 ?
Ag1 Rb1 Rb1 90.0 5_666 1_565 ?
Rb1 Rb1 Rb1 180.00(16) 1_545 1_565 ?
Cl1 Rb1 Ag1 41.32(10) 1_545 1_545 ?
Cl1 Rb1 Ag1 143.33(13) 5_766 5_666 ?
Cl1 Rb1 Ag1 127.79(9) . 5_666 ?
Cl1 Rb1 Ag1 115.13(10) 5_766 . ?
Cl1 Rb1 Ag1 91.66(10) 1_545 . ?
Cl1 Rb1 Ag1 41.32(10) . . ?
Cl1 Rb1 Ag1 91.66(10) . 1_545 ?
Cl1 Rb1 Ag1 127.79(9) 1_545 5_666 ?
Cl1 Rb1 Ag1 115.14(10) 5_766 1_545 ?
Cl1 Rb1 Rb1 134.02(8) . 1_545 ?
Cl1 Rb1 Rb1 90.0 5_766 1_545 ?
Cl1 Rb1 Rb1 45.98(8) . 1_565 ?
Cl1 Rb1 Rb1 90.0 5_766 1_565 ?
Cl1 Rb1 Rb1 134.02(8) 1_545 1_565 ?
Cl1 Rb1 Rb1 45.98(8) 1_545 1_545 ?
Cl1 Rb1 Cl1 74.53(14) 1_545 5_766 ?
Cl1 Rb1 Cl1 74.53(14) . 5_766 ?
Cl1 Rb1 Cl1 88.05(16) . 1_545 ?
Cl1 Rb1 Cl2 144.42(16) 5_766 . ?
Cl1 Rb1 Cl2 88.20(11) 1_545 5_656 ?
Cl1 Rb1 Cl2 156.07(17) . 5_656 ?
Cl1 Rb1 Cl2 80.13(12) . . ?
Cl1 Rb1 Cl2 156.07(17) 1_545 5_666 ?
Cl1 Rb1 Cl2 80.13(12) 1_545 . ?
Cl1 Rb1 Cl2 126.86(11) 5_766 5_656 ?
Cl1 Rb1 Cl2 88.20(10) . 5_666 ?
Cl1 Rb1 Cl2 126.86(11) 5_766 5_666 ?
Cl2 Rb1 Ag1 70.29(11) 5_656 1_545 ?
Cl2 Rb1 Ag1 72.24(11) . 5_666 ?
Cl2 Rb1 Ag1 42.88(8) 5_656 5_666 ?
Cl2 Rb1 Ag1 42.88(8) 5_666 5_666 ?
Cl2 Rb1 Ag1 40.65(6) . 1_545 ?
Cl2 Rb1 Ag1 115.23(11) 5_656 . ?
Cl2 Rb1 Ag1 40.65(6) . . ?
Cl2 Rb1 Ag1 115.23(11) 5_666 1_545 ?
Cl2 Rb1 Ag1 70.29(11) 5_666 . ?
Cl2 Rb1 Rb1 47.14(8) 5_656 1_545 ?
Cl2 Rb1 Rb1 90.0 . 1_565 ?
Cl2 Rb1 Rb1 90.0 . 1_545 ?
Cl2 Rb1 Rb1 132.86(8) 5_656 1_565 ?
Cl2 Rb1 Rb1 47.14(8) 5_666 1_565 ?
Cl2 Rb1 Rb1 132.86(8) 5_666 1_545 ?
Cl2 Rb1 Cl2 75.95(14) 5_666 . ?
Cl2 Rb1 Cl2 75.95(14) 5_656 . ?
Cl2 Rb1 Cl2 85.72(15) 5_656 5_666 ?
Cl3 Rb1 Ag1 68.73(11) 2_665 5_666 ?
Cl3 Rb1 Ag1 142.90(5) 2_665 1_545 ?
Cl3 Rb1 Ag1 142.90(5) 2_665 . ?
Cl3 Rb1 Rb1 90.0 2_665 1_545 ?
Cl3 Rb1 Rb1 90.0 2_665 1_565 ?
Cl3 Rb1 Cl1 124.95(11) 2_665 1_545 ?
Cl3 Rb1 Cl1 124.95(11) 2_665 . ?
Cl3 Rb1 Cl1 74.60(15) 2_665 5_766 ?
Cl3 Rb1 Cl2 75.71(13) 2_665 5_666 ?
Cl3 Rb1 Cl2 75.71(13) 2_665 5_656 ?
Cl3 Rb1 Cl2 140.97(15) 2_665 . ?
Ag1 Rb2 Ag1 150.76(7) 6_556 1_545 ?
Ag1 Rb2 Ag1 101.95(3) 6_546 1_545 ?
Ag1 Rb2 Ag1 70.00(5) 1_545 . ?
Ag1 Rb2 Ag1 150.76(7) 6_546 . ?
Ag1 Rb2 Ag1 70.92(5) 6_546 6_556 ?
Ag1 Rb2 Ag1 101.95(3) 6_556 . ?
Ag1 Rb2 Rb2 125.00(3) 1_545 1_565 ?
Ag1 Rb2 Rb2 55.00(3) . 1_565 ?
Ag1 Rb2 Rb2 125.46(2) 6_546 1_565 ?
Ag1 Rb2 Rb2 54.54(2) 6_556 1_565 ?
Cl1 Rb2 Ag1 100.58(7) 6_546 1_545 ?
Cl1 Rb2 Ag1 42.41(10) 6_546 6_546 ?
Cl1 Rb2 Ag1 92.65(10) 6_556 6_546 ?
Cl1 Rb2 Ag1 42.41(10) 6_556 6_556 ?
Cl1 Rb2 Ag1 163.58(11) 6_546 . ?
Cl1 Rb2 Ag1 163.58(11) 6_556 1_545 ?
Cl1 Rb2 Ag1 92.65(10) 6_546 6_556 ?
Cl1 Rb2 Ag1 100.58(7) 6_556 . ?
Cl1 Rb2 Rb2 132.54(8) 6_546 1_565 ?
Cl1 Rb2 Rb2 47.46(8) 6_556 1_565 ?
Cl1 Rb2 Cl1 85.08(16) 6_546 6_556 ?
Cl1 Rb2 Cl2 137.27(8) 6_546 . ?
Cl1 Rb2 Cl2 137.27(8) 6_556 . ?
Cl2 Rb2 Ag1 114.62(9) . 6_556 ?
Cl2 Rb2 Ag1 41.18(5) . . ?
Cl2 Rb2 Ag1 114.62(9) . 6_546 ?
Cl2 Rb2 Ag1 41.18(5) . 1_545 ?
Cl2 Rb2 Rb2 90.0 . 1_565 ?
Cl3 Rb2 Ag1 100.09(7) 1_545 6_546 ?
Cl3 Rb2 Ag1 92.05(10) 1_545 . ?
Cl3 Rb2 Ag1 92.93(10) 6_556 6_546 ?
Cl3 Rb2 Ag1 66.45(11) 6_556 . ?
Cl3 Rb2 Ag1 92.93(10) 6_546 6_556 ?
Cl3 Rb2 Ag1 42.02(11) 1_545 1_545 ?
Cl3 Rb2 Ag1 42.46(11) 6_556 6_556 ?
Cl3 Rb2 Ag1 42.46(11) 6_546 6_546 ?
Cl3 Rb2 Ag1 112.36(13) 6_546 . ?
Cl3 Rb2 Ag1 112.36(13) 6_556 1_545 ?
Cl3 Rb2 Ag1 42.03(11) . . ?
Cl3 Rb2 Ag1 66.45(11) 6_546 1_545 ?
Cl3 Rb2 Ag1 100.09(7) . 6_556 ?
Cl3 Rb2 Ag1 164.29(12) . 6_546 ?
Cl3 Rb2 Ag1 164.29(12) 1_545 6_556 ?
Cl3 Rb2 Ag1 92.05(10) . 1_545 ?
Cl3 Rb2 Rb2 132.83(7) 6_546 1_565 ?
Cl3 Rb2 Rb2 47.26(7) . 1_565 ?
Cl3 Rb2 Rb2 132.74(7) 1_545 1_565 ?
Cl3 Rb2 Rb2 47.17(7) 6_556 1_565 ?
Cl3 Rb2 Cl1 72.62(12) 1_545 6_546 ?
Cl3 Rb2 Cl1 72.62(12) . 6_556 ?
Cl3 Rb2 Cl1 129.93(15) 6_546 6_556 ?
Cl3 Rb2 Cl1 128.24(15) 1_545 6_556 ?
Cl3 Rb2 Cl1 73.89(13) 6_556 6_556 ?
Cl3 Rb2 Cl1 128.24(15) . 6_546 ?
Cl3 Rb2 Cl1 129.93(15) 6_556 6_546 ?
Cl3 Rb2 Cl1 73.89(13) 6_546 6_546 ?
Cl3 Rb2 Cl2 72.54(14) 6_556 . ?
Cl3 Rb2 Cl2 80.67(13) . . ?
Cl3 Rb2 Cl2 80.67(13) 1_545 . ?
Cl3 Rb2 Cl2 72.54(14) 6_546 . ?
Cl3 Rb2 Cl3 88.24(4) 6_546 1_545 ?
Cl3 Rb2 Cl3 85.48(14) . 1_545 ?
Cl3 Rb2 Cl3 153.13(9) 6_546 . ?
Cl3 Rb2 Cl3 153.13(9) 6_556 1_545 ?
Cl3 Rb2 Cl3 85.67(15) 6_546 6_556 ?
Cl3 Rb2 Cl3 88.24(4) 6_556 . ?
Ag1 Cl1 Rb1 85.10(13) . 1_565 ?
Ag1 Cl1 Rb1 85.10(13) . . ?
Ag1 Cl1 Rb1 165.0(2) . 5_766 ?
Ag1 Cl1 Rb2 79.93(15) . 6_666 ?
Ag1 Cl1 Rb2 79.93(15) . 6_656 ?
Rb1 Cl1 Rb1 105.48(14) . 5_766 ?
Rb1 Cl1 Rb1 88.05(16) 1_565 . ?
Rb1 Cl1 Rb1 105.48(14) 1_565 5_766 ?
Rb1 Cl1 Rb2 91.51(5) . 6_656 ?
Rb1 Cl1 Rb2 91.51(5) 1_565 6_666 ?
Rb1 Cl1 Rb2 89.09(13) 5_766 6_656 ?
Rb1 Cl1 Rb2 89.09(13) 5_766 6_666 ?
Rb1 Cl1 Rb2 165.0(2) . 6_666 ?
Rb1 Cl1 Rb2 165.0(2) 1_565 6_656 ?
Rb2 Cl1 Rb2 85.08(16) 6_656 6_666 ?
Ag1 Cl2 Ag1 117.3(2) 1_545 . ?
Ag1 Cl2 Rb1 78.45(6) . 5_666 ?
Ag1 Cl2 Rb1 164.00(18) 1_545 5_666 ?
Ag1 Cl2 Rb1 164.00(18) . 5_656 ?
Ag1 Cl2 Rb1 78.45(6) 1_545 5_656 ?
Ag1 Cl2 Rb1 82.28(14) 1_545 . ?
Ag1 Cl2 Rb1 82.28(14) . . ?
Ag1 Cl2 Rb2 78.52(15) 1_545 . ?
Ag1 Cl2 Rb2 78.52(15) . . ?
Rb1 Cl2 Rb1 104.05(14) 5_666 . ?
Rb1 Cl2 Rb1 85.72(15) 5_656 5_666 ?
Rb1 Cl2 Rb1 104.05(14) 5_656 . ?
Rb1 Cl2 Rb2 103.15(14) 5_656 . ?
Rb1 Cl2 Rb2 142.57(19) . . ?
Rb1 Cl2 Rb2 103.15(14) 5_666 . ?
Ag1 Cl3 Rb1 167.6(2) . 2_664 ?
Ag1 Cl3 Rb2 80.28(14) . 6_656 ?
Ag1 Cl3 Rb2 80.28(14) . 6_666 ?
Ag1 Cl3 Rb2 81.31(13) . 1_565 ?
Ag1 Cl3 Rb2 81.31(13) . . ?
Rb1 Cl3 Rb2 89.58(14) 2_664 1_565 ?
Rb1 Cl3 Rb2 108.58(14) 2_664 6_666 ?
Rb1 Cl3 Rb2 89.58(14) 2_664 . ?
Rb1 Cl3 Rb2 108.58(14) 2_664 6_656 ?
Rb2 Cl3 Rb2 91.49(4) 6_666 1_565 ?
Rb2 Cl3 Rb2 161.6(2) 6_666 . ?
Rb2 Cl3 Rb2 85.48(14) 1_565 . ?
Rb2 Cl3 Rb2 91.49(4) 6_656 . ?
Rb2 Cl3 Rb2 85.67(15) 6_666 6_656 ?
Rb2 Cl3 Rb2 161.6(2) 6_656 1_565 ?

loop_
_axis.id
_axis.system
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source abstract . source . . . 0.99999981 0.00000000 -0.00060842
omega abstract rotation goniometer -1 . -0.21212000 0.00000000 0.00000000
1.00000000
kappa abstract rotation goniometer -1 omega 0.71076000 -0.76528844 0.00000000
0.64368750
phi abstract rotation goniometer -1 kappa . -0.00001047 0.00000000 1.00000000
theta abstract rotation goniometer -1 . 0.00250000 0.00000000 0.00000000
1.00000000
matrixX abstract general general . phi . 1.00000000 0.00000000 0.00000000
matrixY abstract general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ abstract general general . phi . 0.00000000 0.00000000 1.00000000
dacX abstract translation general . phi . 0.00000000 1.00000000 0.00000000
dacY abstract translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ abstract translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_exptl_crystal_mounting_method 
;
The crystal was loaded into a diamond anvil cell alongside a ruby sphere, using
Daphne-7575 as the pressure transmitting medium. The collection was conducted 
at 293 K at 3.56 GPa.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.149
_oxdiff_exptl_absorpt_empirical_full_min 0.757
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2025ncs0217_05
_database_code_depnum_ccdc_archive 'CCDC 2498648'
loop_
_audit_author_name
_audit_author_address
'Alexandra Longcake'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_PLAT029_2025ncs0217_05      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.616 Why?  
RESPONSE: The collection was conducted inside a Diamond Anvil Cell (DAC) at 
2.46(5) GPa. The DAC has an opening angle of ca. 40 degrees, which limits the 
access to reciprocal space. The data were truncated to 0.85 during reduction
due to the limited resolution obtained for the sample inside the DAC.
;
_vrf_PLAT082_2025ncs0217_05      
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: The collection was conducted inside a Diamond Anvil Cell (DAC) at 
2.46(5) GPa. The DAC has an opening angle of ca. 40 degrees, which limits the 
access to reciprocal space. The data were truncated to 0.85 during reduction
due to the limited resolution obtained for the sample inside the DAC. Due to 
a combination of the fourier ripples caused by the truncation of the data and
placement of the sample in a DAC (which complicates reliable sample centring 
on the diffractometer, thereby impacting dataset scaling during reduction), 
the R factors are elevated, relative to a standard crystallographic 
collection.
;
_vrf_PLAT911_2025ncs0217_05      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.589        126 Report
RESPONSE: The collection was conducted inside a Diamond Anvil Cell (DAC) at 
2.46(5) GPa. The DAC has an opening angle of ca. 40 degrees, which limits the 
access to reciprocal space. The data were truncated to 0.85 during reduction
due to the limited resolution obtained for the sample inside the DAC.
;
_vrf_PLAT972_2025ncs0217_05      
;
PROBLEM: Check Calcd Resid. Dens.  2.39Ang From Rb1            -2.60 eA-3  
RESPONSE: This crystal is compromised of exclusively heavy atoms (Rb, Ag and 
Br), and given that the data was truncated to 0.85 angstroms due to the 
diffraction limit inside the DAC, which can cause termination ripples, 
residuals of this magnitude close to such heavy atoms is not unexpected.
;
# end Validation Reply Form
#==============================================================================
_audit_creation_date             2025-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         '0.5(Ag2 Br6 Rb4)'
_chemical_formula_sum            'Ag Br3 Rb2'
_chemical_formula_weight         518.54
_chemical_melting_point          .
_chemical_oxdiff_formula         Rb2AgBr3
_chemical_oxdiff_usercomment     'clear block, Daphne-7575, ruby = 695.08nm'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.161(3)
_cell_length_b                   4.5052(3)
_cell_length_c                   17.9833(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     742.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3564
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       2460000
_cell_measurement_theta_max      24.6590
_cell_measurement_theta_min      2.2560
_shelx_estimated_absorpt_T_max   0.449
_shelx_estimated_absorpt_T_min   0.104
_exptl_absorpt_coefficient_mu    31.777
_exptl_absorpt_correction_T_max  0.00709
_exptl_absorpt_correction_T_min  0.00097
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.104a (Rigaku Oxford Diffraction, 2025)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.641
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.616
_diffrn_reflns_Laue_measured_fraction_max 0.617
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6656
_diffrn_reflns_point_group_measured_fraction_full 0.616
_diffrn_reflns_point_group_measured_fraction_max 0.617
_diffrn_reflns_theta_full        24.756
_diffrn_reflns_theta_max         24.756
_diffrn_reflns_theta_min         2.265
_diffrn_ambient_environment      Daphne-7575
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         2460000
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.616
_diffrn_measured_fraction_theta_max 0.617
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  37.00   0.50   15.00    --   17.46  54.00 137.00  114
  2  ω     -1.00  45.00   0.50   15.00    --   17.46 -54.00  -5.00   92
  3  ω     -1.00  19.00   0.50   15.00    --  -18.48 -54.00  -5.00   40
  4  ω    -36.00  37.00   0.50   15.00    --  -18.48  54.00 137.00  146
  5  ω    -35.00  44.00   0.50   15.00    --   17.46 -13.00   3.00  158
  6  ω    -28.00  26.00   0.50   15.00    --   17.46  40.00 -12.00  108
  7  ω    -39.00  39.00   0.50   15.00    --   17.46   0.00-180.00  156
  8  ω      9.00  65.00   0.50   15.00    --   17.46 -77.00-150.00  112
  9  ω    -26.00  28.00   0.50   15.00    --  -18.48 -40.00-167.00  108
 10  ω   -118.00 -68.00   0.50   15.00    --  -18.48 178.00 -90.00  100
 11  ω      5.00  49.00   0.50   15.00    --  -18.48-114.00  45.00   88
 12  ω    -53.00  26.00   0.50   15.00    --  -18.48  40.00 -12.00  158
 13  ω    -69.00  10.00   0.50   15.00    --  -18.48  82.00 151.00  158
 14  ω    -26.00  28.00   0.50   15.00    --  -18.48 -40.00  12.00  108
 15  ω      5.00  49.00   0.50   15.00    --  -18.48-114.00-135.00   88
 16  ω    -31.00  -9.00   0.50   15.00    --   17.46  77.00-180.00   44
 17  ω    -31.00  -9.00   0.50   15.00    --   17.46  77.00 150.00   44
 18  ω     54.00 104.00   0.50   15.00    --   17.46-178.00 -90.00  100
 19  ω      9.00  38.00   0.50   15.00    --   17.46 -77.00  30.00   58
 20  ω     68.00 104.00   0.50   15.00    --   17.46 178.00  90.00   72
 21  ω    -28.00  26.00   0.50   15.00    --   17.46  40.00 167.00  108
 22  ω    -60.00 -15.00   0.50   15.00    --  -18.48  38.00-180.00   90
 23  ω    -57.00 -34.00   0.50   15.00    --  -18.48  57.00-150.00   46
 24  ω    -16.00  25.00   0.50   15.00    --  -18.48 -67.00-157.00   82
 25  ω   -112.00 -68.00   0.50   15.00    --  -18.48 178.00  90.00   88
 26  ω    -27.00  10.00   0.50   15.00    --  -18.48 -19.00-180.00   74
 27  ω    -57.00   4.00   0.50   15.00    --  -18.48  57.00-180.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0707601000
_diffrn_orient_matrix_UB_12      -0.0497539000
_diffrn_orient_matrix_UB_13      -0.0101775000
_diffrn_orient_matrix_UB_21      0.0315884000
_diffrn_orient_matrix_UB_22      -0.1081203000
_diffrn_orient_matrix_UB_23      -0.0237063000
_diffrn_orient_matrix_UB_31      0.0009256000
_diffrn_orient_matrix_UB_32      -0.1029967000
_diffrn_orient_matrix_UB_33      0.0298044000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          
;
Because this is a high pressure dataset, the resolution of the 
data were limited to 0.85 angstroms during reduction. The opening 
angle of the DAC was defined to be 37 degrees during reduction. During 
refinalisation, an Rint frame filter of 0.4 was applied.
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                425
_reflns_number_total             444
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.104a 64-bit (release 03-04-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.737
_refine_diff_density_rms         0.458
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.368
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         444
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.1611
_refine_ls_restrained_S_all      1.308
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0828P)²+192.2276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3441
_refine_ls_wR_factor_ref         0.3453
_refine_special_details          
;
The structure was solved by importing a reference model that was collected
at the previous pressure point inside the DAC at 293 K. All atoms were 
refined using anisotropic displacement parameters. A global rigid bond 
restraint was applied to the model.
;
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.3713(14) 0.750000 0.3639(4) 0.067(4) Uani 1 2 d S T P . .
Rb1 Rb 0.2513(16) 0.250000 0.5400(4) 0.055(4) Uani 1 2 d S T P . .
Rb2 Rb 0.0615(15) 0.250000 0.2914(4) 0.054(4) Uani 1 2 d S T P . .
Br1 Br 0.5067(15) 0.250000 0.4010(5) 0.054(4) Uani 1 2 d S T P . .
Br2 Br 0.1084(16) 0.750000 0.4288(4) 0.055(4) Uani 1 2 d S T P . .
Br3 Br 0.2931(16) 0.750000 0.2215(4) 0.053(4) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Rb1 4.039(10) 1_565 ?
Ag1 Rb1 4.039(10) . ?
Ag1 Rb1 3.865(17) 5_666 ?
Ag1 Rb2 3.851(14) . ?
Ag1 Rb2 3.989(11) 6_656 ?
Ag1 Rb2 3.851(14) 1_565 ?
Ag1 Rb2 3.989(11) 6_666 ?
Ag1 Br1 2.657(9) 1_565 ?
Ag1 Br1 2.657(9) . ?
Ag1 Br2 2.676(18) . ?
Ag1 Br3 2.660(11) . ?
Rb1 Rb1 4.5052(3) 1_565 ?
Rb1 Rb1 4.5052(3) 1_545 ?
Rb1 Br1 3.333(14) 5_666 ?
Rb1 Br1 3.423(16) . ?
Rb1 Br1 3.333(14) 5_656 ?
Rb1 Br2 3.34(2) 5_566 ?
Rb1 Br2 3.285(10) 1_545 ?
Rb1 Br2 3.285(10) . ?
Rb1 Br3 3.288(11) 2_565 ?
Rb2 Rb2 4.5052(3) 1_565 ?
Rb2 Br1 3.498(12) 6_556 ?
Rb2 Br2 3.370(8) . ?
Rb2 Br2 3.370(8) 1_545 ?
Rb2 Br3 3.343(15) 6_556 ?
Rb2 Br3 3.341(14) . ?
Rb2 Br3 3.341(14) 1_545 ?
Rb2 Br3 3.343(15) 6_546 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rb1 Ag1 Rb1 67.80(19) . 1_565 ?
Rb1 Ag1 Rb1 83.8(3) 5_666 1_565 ?
Rb1 Ag1 Rb1 83.8(3) 5_666 . ?
Rb1 Ag1 Rb2 85.6(3) 5_666 6_656 ?
Rb1 Ag1 Rb2 85.6(3) 5_666 6_666 ?
Rb2 Ag1 Rb1 169.4(4) 6_656 1_565 ?
Rb2 Ag1 Rb1 74.8(2) 1_565 1_565 ?
Rb2 Ag1 Rb1 113.0(4) . 1_565 ?
Rb2 Ag1 Rb1 74.8(2) . . ?
Rb2 Ag1 Rb1 144.15(15) 1_565 5_666 ?
Rb2 Ag1 Rb1 113.0(4) 1_565 . ?
Rb2 Ag1 Rb1 144.15(15) . 5_666 ?
Rb2 Ag1 Rb1 110.67(12) 6_666 1_565 ?
Rb2 Ag1 Rb1 110.67(12) 6_656 . ?
Rb2 Ag1 Rb1 169.4(4) 6_666 . ?
Rb2 Ag1 Rb2 75.79(11) . 6_656 ?
Rb2 Ag1 Rb2 75.79(11) 1_565 6_666 ?
Rb2 Ag1 Rb2 68.8(2) 6_656 6_666 ?
Rb2 Ag1 Rb2 114.5(2) . 6_666 ?
Rb2 Ag1 Rb2 114.5(2) 1_565 6_656 ?
Rb2 Ag1 Rb2 71.6(3) . 1_565 ?
Br1 Ag1 Rb1 58.0(3) . 5_666 ?
Br1 Ag1 Rb1 113.8(3) 1_565 . ?
Br1 Ag1 Rb1 113.8(3) . 1_565 ?
Br1 Ag1 Rb1 57.1(3) . . ?
Br1 Ag1 Rb1 58.0(3) 1_565 5_666 ?
Br1 Ag1 Rb1 57.1(3) 1_565 1_565 ?
Br1 Ag1 Rb2 116.8(5) . 6_666 ?
Br1 Ag1 Rb2 157.7(4) 1_565 . ?
Br1 Ag1 Rb2 59.6(3) 1_565 6_666 ?
Br1 Ag1 Rb2 86.2(3) 1_565 1_565 ?
Br1 Ag1 Rb2 157.7(4) . 1_565 ?
Br1 Ag1 Rb2 116.8(5) 1_565 6_656 ?
Br1 Ag1 Rb2 86.2(3) . . ?
Br1 Ag1 Rb2 59.6(3) . 6_656 ?
Br1 Ag1 Br1 116.0(6) . 1_565 ?
Br1 Ag1 Br2 108.1(4) 1_565 . ?
Br1 Ag1 Br2 108.1(4) . . ?
Br1 Ag1 Br3 111.6(3) 1_565 . ?
Br1 Ag1 Br3 111.6(3) . . ?
Br2 Ag1 Rb1 54.1(3) . 1_565 ?
Br2 Ag1 Rb1 54.1(3) . . ?
Br2 Ag1 Rb1 127.6(3) . 5_666 ?
Br2 Ag1 Rb2 59.0(3) . 1_565 ?
Br2 Ag1 Rb2 134.3(3) . 6_656 ?
Br2 Ag1 Rb2 59.0(3) . . ?
Br2 Ag1 Rb2 134.3(3) . 6_666 ?
Br3 Ag1 Rb1 133.0(4) . 1_565 ?
Br3 Ag1 Rb1 132.2(5) . 5_666 ?
Br3 Ag1 Rb1 133.0(4) . . ?
Br3 Ag1 Rb2 56.2(3) . 6_666 ?
Br3 Ag1 Rb2 58.4(3) . 1_565 ?
Br3 Ag1 Rb2 58.4(3) . . ?
Br3 Ag1 Rb2 56.2(3) . 6_656 ?
Br3 Ag1 Br2 100.2(5) . . ?
Ag1 Rb1 Ag1 96.2(3) 5_666 1_545 ?
Ag1 Rb1 Ag1 67.80(19) . 1_545 ?
Ag1 Rb1 Ag1 96.2(3) 5_666 . ?
Ag1 Rb1 Rb1 123.90(9) 1_545 1_565 ?
Ag1 Rb1 Rb1 56.10(9) 1_545 1_545 ?
Ag1 Rb1 Rb1 56.10(9) . 1_565 ?
Ag1 Rb1 Rb1 123.90(9) . 1_545 ?
Ag1 Rb1 Rb1 90.000(1) 5_666 1_565 ?
Ag1 Rb1 Rb1 90.0 5_666 1_545 ?
Rb1 Rb1 Rb1 180.0 1_545 1_565 ?
Br1 Rb1 Ag1 40.67(19) . . ?
Br1 Rb1 Ag1 72.0(2) 5_656 1_545 ?
Br1 Rb1 Ag1 40.67(19) . 1_545 ?
Br1 Rb1 Ag1 73.5(4) . 5_666 ?
Br1 Rb1 Ag1 42.5(2) 5_656 5_666 ?
Br1 Rb1 Ag1 116.4(4) 5_656 . ?
Br1 Rb1 Ag1 72.0(2) 5_666 . ?
Br1 Rb1 Ag1 42.5(2) 5_666 5_666 ?
Br1 Rb1 Ag1 116.4(4) 5_666 1_545 ?
Br1 Rb1 Rb1 132.5(2) 5_666 1_545 ?
Br1 Rb1 Rb1 47.5(2) 5_656 1_545 ?
Br1 Rb1 Rb1 47.5(2) 5_666 1_565 ?
Br1 Rb1 Rb1 132.5(2) 5_656 1_565 ?
Br1 Rb1 Rb1 90.001(1) . 1_545 ?
Br1 Rb1 Rb1 90.001(1) . 1_565 ?
Br1 Rb1 Br1 77.2(3) 5_666 . ?
Br1 Rb1 Br1 85.0(4) 5_666 5_656 ?
Br1 Rb1 Br1 77.2(3) 5_656 . ?
Br1 Rb1 Br2 127.0(3) 5_666 5_566 ?
Br1 Rb1 Br2 127.0(3) 5_656 5_566 ?
Br2 Rb1 Ag1 41.3(3) . . ?
Br2 Rb1 Ag1 113.6(3) 5_566 1_545 ?
Br2 Rb1 Ag1 90.8(2) 1_545 . ?
Br2 Rb1 Ag1 90.8(2) . 1_545 ?
Br2 Rb1 Ag1 129.0(3) . 5_666 ?
Br2 Rb1 Ag1 143.8(3) 5_566 5_666 ?
Br2 Rb1 Ag1 129.0(3) 1_545 5_666 ?
Br2 Rb1 Ag1 113.6(3) 5_566 . ?
Br2 Rb1 Ag1 41.3(3) 1_545 1_545 ?
Br2 Rb1 Rb1 90.000(2) 5_566 1_545 ?
Br2 Rb1 Rb1 90.000(2) 5_566 1_565 ?
Br2 Rb1 Rb1 133.30(17) 1_545 1_565 ?
Br2 Rb1 Rb1 133.30(17) . 1_545 ?
Br2 Rb1 Rb1 46.70(17) 1_545 1_545 ?
Br2 Rb1 Rb1 46.70(17) . 1_565 ?
Br2 Rb1 Br1 80.1(3) 1_545 . ?
Br2 Rb1 Br1 157.2(5) 1_545 5_666 ?
Br2 Rb1 Br1 80.1(3) . . ?
Br2 Rb1 Br1 89.7(2) . 5_666 ?
Br2 Rb1 Br1 142.8(4) 5_566 . ?
Br2 Rb1 Br1 157.2(5) . 5_656 ?
Br2 Rb1 Br1 89.7(2) 1_545 5_656 ?
Br2 Rb1 Br2 73.1(3) 1_545 5_566 ?
Br2 Rb1 Br2 73.1(3) . 5_566 ?
Br2 Rb1 Br2 86.6(3) 1_545 . ?
Br2 Rb1 Br3 123.7(3) . 2_565 ?
Br2 Rb1 Br3 123.7(3) 1_545 2_565 ?
Br3 Rb1 Ag1 70.6(3) 2_565 5_666 ?
Br3 Rb1 Ag1 144.27(16) 2_565 . ?
Br3 Rb1 Ag1 144.27(16) 2_565 1_545 ?
Br3 Rb1 Rb1 90.000(2) 2_565 1_545 ?
Br3 Rb1 Rb1 90.000(1) 2_565 1_565 ?
Br3 Rb1 Br1 76.5(3) 2_565 5_666 ?
Br3 Rb1 Br1 144.0(5) 2_565 . ?
Br3 Rb1 Br1 76.5(3) 2_565 5_656 ?
Br3 Rb1 Br2 73.2(4) 2_565 5_566 ?
Ag1 Rb2 Ag1 152.8(4) . 6_546 ?
Ag1 Rb2 Ag1 68.8(2) 6_546 6_556 ?
Ag1 Rb2 Ag1 103.21(15) 1_545 6_546 ?
Ag1 Rb2 Ag1 152.8(4) 1_545 6_556 ?
Ag1 Rb2 Ag1 103.21(15) . 6_556 ?
Ag1 Rb2 Ag1 71.6(3) 1_545 . ?
Ag1 Rb2 Rb2 55.62(11) 6_556 1_565 ?
Ag1 Rb2 Rb2 54.20(15) . 1_565 ?
Ag1 Rb2 Rb2 125.80(15) 1_545 1_565 ?
Ag1 Rb2 Rb2 124.38(11) 6_546 1_565 ?
Br1 Rb2 Ag1 40.91(16) 6_556 6_546 ?
Br1 Rb2 Ag1 40.91(16) 6_556 6_556 ?
Br1 Rb2 Ag1 116.1(3) 6_556 1_545 ?
Br1 Rb2 Ag1 116.1(3) 6_556 . ?
Br1 Rb2 Rb2 90.000(1) 6_556 1_565 ?
Br2 Rb2 Ag1 42.9(3) . . ?
Br2 Rb2 Ag1 161.1(5) . 6_546 ?
Br2 Rb2 Ag1 42.9(3) 1_545 1_545 ?
Br2 Rb2 Ag1 101.04(17) . 6_556 ?
Br2 Rb2 Ag1 101.04(17) 1_545 6_546 ?
Br2 Rb2 Ag1 92.8(3) 1_545 . ?
Br2 Rb2 Ag1 92.8(3) . 1_545 ?
Br2 Rb2 Ag1 161.1(5) 1_545 6_556 ?
Br2 Rb2 Rb2 131.94(13) 1_545 1_565 ?
Br2 Rb2 Rb2 48.06(13) . 1_565 ?
Br2 Rb2 Br1 138.03(13) . 6_556 ?
Br2 Rb2 Br1 138.03(13) 1_545 6_556 ?
Br2 Rb2 Br2 83.9(3) . 1_545 ?
Br3 Rb2 Ag1 42.7(2) . . ?
Br3 Rb2 Ag1 113.2(3) . 6_546 ?
Br3 Rb2 Ag1 41.4(2) 6_546 6_546 ?
Br3 Rb2 Ag1 41.4(2) 6_556 6_556 ?
Br3 Rb2 Ag1 68.5(3) 1_545 6_546 ?
Br3 Rb2 Ag1 93.1(4) 1_545 . ?
Br3 Rb2 Ag1 42.7(2) 1_545 1_545 ?
Br3 Rb2 Ag1 99.9(2) 6_546 1_545 ?
Br3 Rb2 Ag1 163.7(3) 6_556 1_545 ?
Br3 Rb2 Ag1 163.7(3) 6_546 . ?
Br3 Rb2 Ag1 113.2(3) 1_545 6_556 ?
Br3 Rb2 Ag1 68.5(3) . 6_556 ?
Br3 Rb2 Ag1 93.1(4) . 1_545 ?
Br3 Rb2 Ag1 99.9(2) 6_556 . ?
Br3 Rb2 Ag1 90.6(3) 6_546 6_556 ?
Br3 Rb2 Ag1 90.6(3) 6_556 6_546 ?
Br3 Rb2 Rb2 47.6(2) . 1_565 ?
Br3 Rb2 Rb2 132.4(2) 1_545 1_565 ?
Br3 Rb2 Rb2 132.4(2) 6_546 1_565 ?
Br3 Rb2 Rb2 47.6(2) 6_556 1_565 ?
Br3 Rb2 Br1 80.0(3) 6_556 6_556 ?
Br3 Rb2 Br1 80.0(3) 6_546 6_556 ?
Br3 Rb2 Br1 73.6(3) 1_545 6_556 ?
Br3 Rb2 Br1 73.6(3) . 6_556 ?
Br3 Rb2 Br2 75.2(2) 1_545 1_545 ?
Br3 Rb2 Br2 130.2(5) 1_545 . ?
Br3 Rb2 Br2 72.2(3) 6_556 . ?
Br3 Rb2 Br2 126.5(4) 6_556 1_545 ?
Br3 Rb2 Br2 72.2(3) 6_546 1_545 ?
Br3 Rb2 Br2 126.5(4) 6_546 . ?
Br3 Rb2 Br2 75.2(2) . . ?
Br3 Rb2 Br2 130.2(5) . 1_545 ?
Br3 Rb2 Br3 153.6(3) . 6_546 ?
Br3 Rb2 Br3 84.8(4) . 1_545 ?
Br3 Rb2 Br3 89.23(8) 1_545 6_546 ?
Br3 Rb2 Br3 84.7(5) 6_546 6_556 ?
Br3 Rb2 Br3 153.6(3) 1_545 6_556 ?
Br3 Rb2 Br3 89.23(8) . 6_556 ?
Ag1 Br1 Ag1 116.0(6) . 1_545 ?
Ag1 Br1 Rb1 82.2(4) 1_545 . ?
Ag1 Br1 Rb1 82.2(4) . . ?
Ag1 Br1 Rb1 164.4(5) 1_545 5_666 ?
Ag1 Br1 Rb1 79.5(3) 1_545 5_656 ?
Ag1 Br1 Rb1 79.5(3) . 5_666 ?
Ag1 Br1 Rb1 164.4(5) . 5_656 ?
Ag1 Br1 Rb2 79.5(3) 1_545 6_656 ?
Ag1 Br1 Rb2 79.5(3) . 6_656 ?
Rb1 Br1 Rb1 102.8(3) 5_656 . ?
Rb1 Br1 Rb1 102.8(3) 5_666 . ?
Rb1 Br1 Rb1 85.0(4) 5_666 5_656 ?
Rb1 Br1 Rb2 102.7(3) 5_666 6_656 ?
Rb1 Br1 Rb2 145.1(5) . 6_656 ?
Rb1 Br1 Rb2 102.7(3) 5_656 6_656 ?
Ag1 Br2 Rb1 163.8(4) . 5_566 ?
Ag1 Br2 Rb1 84.7(4) . 1_565 ?
Ag1 Br2 Rb1 84.7(4) . . ?
Ag1 Br2 Rb2 78.2(3) . 1_565 ?
Ag1 Br2 Rb2 78.2(3) . . ?
Rb1 Br2 Rb1 106.9(4) 1_565 5_566 ?
Rb1 Br2 Rb1 86.6(3) . 1_565 ?
Rb1 Br2 Rb1 106.9(4) . 5_566 ?
Rb1 Br2 Rb2 162.8(6) . 1_565 ?
Rb1 Br2 Rb2 162.8(6) 1_565 . ?
Rb1 Br2 Rb2 89.8(4) 5_566 . ?
Rb1 Br2 Rb2 92.22(17) . . ?
Rb1 Br2 Rb2 92.22(18) 1_565 1_565 ?
Rb1 Br2 Rb2 89.8(4) 5_566 1_565 ?
Rb2 Br2 Rb2 83.9(3) 1_565 . ?
Ag1 Br3 Rb1 171.5(6) . 2_564 ?
Ag1 Br3 Rb2 78.9(3) . 1_565 ?
Ag1 Br3 Rb2 82.5(4) . 6_656 ?
Ag1 Br3 Rb2 82.5(4) . 6_666 ?
Ag1 Br3 Rb2 78.9(3) . . ?
Rb1 Br3 Rb2 107.2(4) 2_564 . ?
Rb1 Br3 Rb2 91.3(3) 2_564 6_666 ?
Rb1 Br3 Rb2 91.3(3) 2_564 6_656 ?
Rb1 Br3 Rb2 107.2(4) 2_564 1_565 ?
Rb2 Br3 Rb2 84.8(4) . 1_565 ?
Rb2 Br3 Rb2 92.23(8) . 6_656 ?
Rb2 Br3 Rb2 84.7(5) 6_666 6_656 ?
Rb2 Br3 Rb2 161.4(3) . 6_666 ?
Rb2 Br3 Rb2 92.23(8) 1_565 6_666 ?
Rb2 Br3 Rb2 161.4(3) 1_565 6_656 ?

loop_
_axis.id
_axis.system
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source abstract . source . . . 0.99999988 0.00000000 -0.00048363
omega abstract rotation goniometer -1 . -0.74306000 0.00000000 0.00000000
1.00000000
kappa abstract rotation goniometer -1 omega 0.79936000 -0.76523103 0.00000000
0.64375575
phi abstract rotation goniometer -1 kappa . 0.00006510 0.00000000 1.00000000
theta abstract rotation goniometer -1 . 0.87542000 0.00000000 0.00000000
1.00000000
matrixX abstract general general . phi . 1.00000000 0.00000000 0.00000000
matrixY abstract general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ abstract general general . phi . 0.00000000 0.00000000 1.00000000
dacX abstract translation general . phi . 0.00000000 1.00000000 0.00000000
dacY abstract translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ abstract translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_exptl_crystal_mounting_method 
;
The crystal was loaded into a diamond anvil cell alongside a ruby sphere, using
Daphne-7575 as the pressure transmitting medium. The collection was conducted 
at 293 K at 2.46 GPa.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.932
_oxdiff_exptl_absorpt_empirical_full_min 0.429
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2025ncs0217_06
_database_code_depnum_ccdc_archive 'CCDC 2498649'
loop_
_audit_author_name
_audit_author_address
'Alexandra Longcake'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_PLAT029_2025ncs0217_06      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.614 Why?  
RESPONSE: The collection was conducted inside a Diamond Anvil Cell (DAC) at 
3.23(5) GPa. The DAC has an opening angle of ca. 40 degrees, which limits the 
access to reciprocal space. The data were truncated to 0.85 during reduction
due to the limited resolution obtained for the sample inside the DAC.
;
_vrf_PLAT911_2025ncs0217_06      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.589        128 Report
RESPONSE: The collection was conducted inside a Diamond Anvil Cell (DAC) at 
3.23(5) GPa. The DAC has an opening angle of ca. 40 degrees, which limits the 
access to reciprocal space. The data were truncated to 0.85 during reduction
due to the limited resolution obtained for the sample inside the DAC.
;
_vrf_PLAT082_2025ncs0217_06      
;
PROBLEM: High R1 Value ..................................       0.15 Report
RESPONSE: The collection was conducted inside a Diamond Anvil Cell (DAC) at 
3.23(5) GPa. The DAC has an opening angle of ca. 40 degrees, which limits the 
access to reciprocal space. The data were truncated to 0.85 during reduction
due to the limited resolution obtained for the sample inside the DAC. Due to 
a combination of the fourier ripples caused by the truncation of the data and
placement of the sample in a DAC (which complicates reliable sample centring 
on the diffractometer, thereby impacting dataset scaling during reduction), 
the R factors are elevated, relative to a standard crystallographic 
collection.
;
# end Validation Reply Form
#==============================================================================
_audit_creation_date             2025-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         '0.5(Ag2 Br6 Rb4)'
_chemical_formula_sum            'Ag Br3 Rb2'
_chemical_formula_weight         518.54
_chemical_melting_point          .
_chemical_oxdiff_formula         Rb2AgBr3
_chemical_oxdiff_usercomment     'clear block, ruby 695.36nm, Daphne-7575'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.077(2)
_cell_length_b                   4.4804(3)
_cell_length_c                   17.8528(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     726.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3541
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       3230000
_cell_measurement_theta_max      24.6620
_cell_measurement_theta_min      2.2750
_shelx_estimated_absorpt_T_max   0.442
_shelx_estimated_absorpt_T_min   0.101
_exptl_absorpt_coefficient_mu    32.484
_exptl_absorpt_correction_T_max  0.00678
_exptl_absorpt_correction_T_min  0.00088
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.104a (Rigaku Oxford Diffraction, 2025)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.744
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.614
_diffrn_reflns_Laue_measured_fraction_max 0.615
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6522
_diffrn_reflns_point_group_measured_fraction_full 0.614
_diffrn_reflns_point_group_measured_fraction_max 0.615
_diffrn_reflns_theta_full        24.748
_diffrn_reflns_theta_max         24.748
_diffrn_reflns_theta_min         2.282
_diffrn_ambient_environment      Daphne-7575
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         3230000
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.614
_diffrn_measured_fraction_theta_max 0.615
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  52.00   0.50   15.00    --   17.62 -59.00  -2.00  102
  2  ω    -20.00  33.00   0.50   15.00    --   17.62  59.00 137.00  106
  3  ω    -41.00  33.00   0.50   15.00    --  -18.63  59.00 137.00  148
  4  ω      0.00  21.00   0.50   15.00    --  -18.63 -59.00  -2.00   42
  5  ω    -28.00  26.00   0.50   15.00    --   17.62  40.00 167.00  108
  6  ω     10.00  38.00   0.50   15.00    --   17.62 -77.00  30.00   56
  7  ω    -28.00  26.00   0.50   15.00    --   17.62  40.00 -12.00  108
  8  ω    -16.00  61.00   0.50   15.00    --   17.62 -67.00-157.00  154
  9  ω    -43.00  -3.00   0.50   15.00    --   17.62  19.00-150.00   80
 10  ω    -27.00  10.00   0.50   15.00    --  -18.63 -19.00-150.00   74
 11  ω      5.00  49.00   0.50   15.00    --  -18.63-114.00  45.00   88
 12  ω    -36.00 -16.00   0.50   15.00    --  -18.63  38.00 150.00   40
 13  ω    -84.00 -26.00   0.50   15.00    --  -18.63 114.00 -45.00  116
 14  ω    -32.00  47.00   0.50   15.00    --  -18.63 -26.00   8.00  158
 15  ω    -84.00 -26.00   0.50   15.00    --  -18.63 114.00 135.00  116
 16  ω     -3.00  40.00   0.50   15.00    --  -18.63 -97.00-143.00   86
 17  ω    -38.00  -9.00   0.50   15.00    --  -18.63  77.00 150.00   58
 18  ω    -36.00 -16.00   0.50   15.00    --  -18.63  38.00   0.00   40
 19  ω     60.00 104.00   0.50   15.00    --   17.62 178.00-120.00   88
 20  ω     68.00 104.00   0.50   15.00    --   17.62-178.00  90.00   72
 21  ω    -30.00  -9.00   0.50   15.00    --   17.62  77.00-180.00   42
 22  ω    -39.00   9.00   0.50   15.00    --   17.62   0.00-150.00   96
 23  ω     55.00 104.00   0.50   15.00    --   17.62-178.00 -90.00   98
 24  ω    -39.00  39.00   0.50   15.00    --   17.62   0.00   0.00  156
 25  ω    -41.00   3.00   0.50   15.00    --   17.62  97.00 -35.00   88
 26  ω     30.00  71.00   0.50   15.00    --   17.62 -99.00-150.00   82
 27  ω    -56.00  22.00   0.50   15.00    --  -18.63  53.00 -17.00  156
 28  ω    -22.00  19.00   0.50   15.00    --  -18.63 -53.00-162.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0714108000
_diffrn_orient_matrix_UB_12      -0.0495778000
_diffrn_orient_matrix_UB_13      -0.0103800000
_diffrn_orient_matrix_UB_21      0.0318142000
_diffrn_orient_matrix_UB_22      -0.1028852000
_diffrn_orient_matrix_UB_23      -0.0254794000
_diffrn_orient_matrix_UB_31      0.0024065000
_diffrn_orient_matrix_UB_32      -0.1095727000
_diffrn_orient_matrix_UB_33      0.0286291000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          
;
Because this is a high pressure dataset, the resolution of the 
data were limited to 0.85 angstroms during reduction. The opening 
angle of the DAC was defined to be 37 degrees during reduction. During 
refinalisation, an Rint frame filter of 0.4 was applied.
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                421
_reflns_number_total             436
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.104a 64-bit (release 03-04-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.957
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.447
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.350
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         436
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.1477
_refine_ls_restrained_S_all      1.289
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0989P)²+142.2692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3311
_refine_ls_wR_factor_ref         0.3324
_refine_special_details          
;
The structure was solved by importing a reference model that was collected
at the previous pressure point inside the DAC at 293 K. All atoms were 
refined using anisotropic displacement parameters. A global rigid bond 
restraint was applied to the model.
;
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.3707(12) 0.750000 0.3629(3) 0.063(3) Uani 1 2 d S T P . .
Rb1 Rb 0.2511(14) 0.250000 0.5392(4) 0.055(4) Uani 1 2 d S T P . .
Rb2 Rb 0.0574(14) 0.250000 0.2922(4) 0.051(3) Uani 1 2 d S T P . .
Br1 Br 0.5071(14) 0.250000 0.4011(4) 0.055(3) Uani 1 2 d S T P . .
Br2 Br 0.1070(14) 0.750000 0.4290(4) 0.054(4) Uani 1 2 d S T P . .
Br3 Br 0.2895(15) 0.750000 0.2207(4) 0.054(4) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Rb1 4.013(9) 1_565 ?
Ag1 Rb1 4.013(9) . ?
Ag1 Rb1 3.852(16) 5_666 ?
Ag1 Rb2 3.833(13) 1_565 ?
Ag1 Rb2 3.945(9) 6_656 ?
Ag1 Rb2 3.833(13) . ?
Ag1 Rb2 3.945(9) 6_666 ?
Ag1 Br1 2.649(8) 1_565 ?
Ag1 Br1 2.649(8) . ?
Ag1 Br2 2.668(15) . ?
Ag1 Br3 2.643(10) . ?
Rb1 Rb1 4.4804(3) 1_565 ?
Rb1 Rb1 4.4804(3) 1_545 ?
Rb1 Br1 3.312(13) 5_666 ?
Rb1 Br1 3.389(14) . ?
Rb1 Br1 3.312(13) 5_656 ?
Rb1 Br2 3.256(9) . ?
Rb1 Br2 3.299(18) 5_566 ?
Rb1 Br2 3.256(9) 1_545 ?
Rb1 Br3 3.262(10) 2_565 ?
Rb2 Rb2 4.4804(3) 1_565 ?
Rb2 Br1 3.481(10) 6_556 ?
Rb2 Br2 3.344(7) . ?
Rb2 Br2 3.344(7) 1_545 ?
Rb2 Br3 3.329(13) . ?
Rb2 Br3 3.314(14) 6_546 ?
Rb2 Br3 3.314(14) 6_556 ?
Rb2 Br3 3.329(13) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rb1 Ag1 Rb1 67.87(16) . 1_565 ?
Rb1 Ag1 Rb1 83.4(3) 5_666 . ?
Rb1 Ag1 Rb1 83.4(3) 5_666 1_565 ?
Rb1 Ag1 Rb2 86.3(3) 5_666 6_666 ?
Rb1 Ag1 Rb2 86.3(3) 5_666 6_656 ?
Rb2 Ag1 Rb1 169.7(4) 6_656 1_565 ?
Rb2 Ag1 Rb1 110.48(11) 6_666 1_565 ?
Rb2 Ag1 Rb1 144.13(13) 1_565 5_666 ?
Rb2 Ag1 Rb1 169.7(4) 6_666 . ?
Rb2 Ag1 Rb1 112.6(3) 1_565 . ?
Rb2 Ag1 Rb1 110.48(11) 6_656 . ?
Rb2 Ag1 Rb1 74.4(2) 1_565 1_565 ?
Rb2 Ag1 Rb1 74.4(2) . . ?
Rb2 Ag1 Rb1 144.13(13) . 5_666 ?
Rb2 Ag1 Rb1 112.6(3) . 1_565 ?
Rb2 Ag1 Rb2 114.80(18) 1_565 6_656 ?
Rb2 Ag1 Rb2 69.20(19) 6_656 6_666 ?
Rb2 Ag1 Rb2 75.86(10) 1_565 6_666 ?
Rb2 Ag1 Rb2 114.80(18) . 6_666 ?
Rb2 Ag1 Rb2 75.86(10) . 6_656 ?
Rb2 Ag1 Rb2 71.5(3) 1_565 . ?
Br1 Ag1 Rb1 56.8(3) . . ?
Br1 Ag1 Rb1 57.8(3) 1_565 5_666 ?
Br1 Ag1 Rb1 57.8(3) . 5_666 ?
Br1 Ag1 Rb1 56.8(3) 1_565 1_565 ?
Br1 Ag1 Rb1 113.4(3) . 1_565 ?
Br1 Ag1 Rb1 113.4(3) 1_565 . ?
Br1 Ag1 Rb2 157.8(4) 1_565 . ?
Br1 Ag1 Rb2 60.0(2) 1_565 6_666 ?
Br1 Ag1 Rb2 117.4(4) 1_565 6_656 ?
Br1 Ag1 Rb2 86.4(3) 1_565 1_565 ?
Br1 Ag1 Rb2 117.4(4) . 6_666 ?
Br1 Ag1 Rb2 60.0(2) . 6_656 ?
Br1 Ag1 Rb2 157.8(4) . 1_565 ?
Br1 Ag1 Rb2 86.4(3) . . ?
Br1 Ag1 Br1 115.5(6) 1_565 . ?
Br1 Ag1 Br2 107.8(3) . . ?
Br1 Ag1 Br2 107.8(3) 1_565 . ?
Br2 Ag1 Rb1 126.8(3) . 5_666 ?
Br2 Ag1 Rb1 53.9(2) . . ?
Br2 Ag1 Rb1 53.9(2) . 1_565 ?
Br2 Ag1 Rb2 58.7(3) . 1_565 ?
Br2 Ag1 Rb2 134.1(3) . 6_666 ?
Br2 Ag1 Rb2 58.7(3) . . ?
Br2 Ag1 Rb2 134.1(3) . 6_656 ?
Br3 Ag1 Rb1 132.7(3) . . ?
Br3 Ag1 Rb1 133.2(5) . 5_666 ?
Br3 Ag1 Rb1 132.7(3) . 1_565 ?
Br3 Ag1 Rb2 58.5(3) . . ?
Br3 Ag1 Rb2 56.3(3) . 6_666 ?
Br3 Ag1 Rb2 58.5(3) . 1_565 ?
Br3 Ag1 Rb2 56.3(3) . 6_656 ?
Br3 Ag1 Br1 112.2(3) . 1_565 ?
Br3 Ag1 Br1 112.2(3) . . ?
Br3 Ag1 Br2 100.1(5) . . ?
Ag1 Rb1 Ag1 96.6(3) 5_666 . ?
Ag1 Rb1 Ag1 67.87(16) 1_545 . ?
Ag1 Rb1 Ag1 96.6(3) 5_666 1_545 ?
Ag1 Rb1 Rb1 56.07(8) . 1_565 ?
Ag1 Rb1 Rb1 123.93(8) . 1_545 ?
Ag1 Rb1 Rb1 56.07(8) 1_545 1_545 ?
Ag1 Rb1 Rb1 123.93(8) 1_545 1_565 ?
Ag1 Rb1 Rb1 90.0 5_666 1_545 ?
Ag1 Rb1 Rb1 90.000(1) 5_666 1_565 ?
Rb1 Rb1 Rb1 180.0 1_545 1_565 ?
Br1 Rb1 Ag1 116.8(4) 5_656 . ?
Br1 Rb1 Ag1 72.3(2) 5_666 . ?
Br1 Rb1 Ag1 72.3(2) 5_656 1_545 ?
Br1 Rb1 Ag1 42.6(2) 5_666 5_666 ?
Br1 Rb1 Ag1 116.8(4) 5_666 1_545 ?
Br1 Rb1 Ag1 42.6(2) 5_656 5_666 ?
Br1 Rb1 Ag1 73.7(3) . 5_666 ?
Br1 Rb1 Ag1 40.86(17) . . ?
Br1 Rb1 Ag1 40.86(17) . 1_545 ?
Br1 Rb1 Rb1 47.4(2) 5_666 1_565 ?
Br1 Rb1 Rb1 90.000(1) . 1_565 ?
Br1 Rb1 Rb1 90.000(1) . 1_545 ?
Br1 Rb1 Rb1 132.6(2) 5_656 1_565 ?
Br1 Rb1 Rb1 47.4(2) 5_656 1_545 ?
Br1 Rb1 Rb1 132.6(2) 5_666 1_545 ?
Br1 Rb1 Br1 77.3(3) 5_656 . ?
Br1 Rb1 Br1 77.3(3) 5_666 . ?
Br1 Rb1 Br1 85.1(4) 5_666 5_656 ?
Br2 Rb1 Ag1 129.2(3) . 5_666 ?
Br2 Rb1 Ag1 113.7(3) 5_566 . ?
Br2 Rb1 Ag1 91.1(2) . 1_545 ?
Br2 Rb1 Ag1 41.5(3) . . ?
Br2 Rb1 Ag1 143.1(3) 5_566 5_666 ?
Br2 Rb1 Ag1 91.1(2) 1_545 . ?
Br2 Rb1 Ag1 41.5(3) 1_545 1_545 ?
Br2 Rb1 Ag1 129.2(3) 1_545 5_666 ?
Br2 Rb1 Ag1 113.7(3) 5_566 1_545 ?
Br2 Rb1 Rb1 46.53(16) . 1_565 ?
Br2 Rb1 Rb1 133.47(15) . 1_545 ?
Br2 Rb1 Rb1 133.47(15) 1_545 1_565 ?
Br2 Rb1 Rb1 90.000(2) 5_566 1_545 ?
Br2 Rb1 Rb1 46.53(15) 1_545 1_545 ?
Br2 Rb1 Rb1 90.000(1) 5_566 1_565 ?
Br2 Rb1 Br1 80.5(3) 1_545 . ?
Br2 Rb1 Br1 126.7(3) 5_566 5_666 ?
Br2 Rb1 Br1 89.7(2) . 5_666 ?
Br2 Rb1 Br1 143.2(3) 5_566 . ?
Br2 Rb1 Br1 80.5(3) . . ?
Br2 Rb1 Br1 126.7(3) 5_566 5_656 ?
Br2 Rb1 Br1 89.7(2) 1_545 5_656 ?
Br2 Rb1 Br1 157.8(4) . 5_656 ?
Br2 Rb1 Br1 157.8(4) 1_545 5_666 ?
Br2 Rb1 Br2 86.9(3) . 1_545 ?
Br2 Rb1 Br2 73.0(3) 1_545 5_566 ?
Br2 Rb1 Br2 73.0(3) . 5_566 ?
Br2 Rb1 Br3 123.7(3) . 2_565 ?
Br2 Rb1 Br3 123.7(3) 1_545 2_565 ?
Br3 Rb1 Ag1 144.09(15) 2_565 . ?
Br3 Rb1 Ag1 69.5(3) 2_565 5_666 ?
Br3 Rb1 Ag1 144.09(15) 2_565 1_545 ?
Br3 Rb1 Rb1 90.000(1) 2_565 1_545 ?
Br3 Rb1 Rb1 90.000(1) 2_565 1_565 ?
Br3 Rb1 Br1 75.8(3) 2_565 5_656 ?
Br3 Rb1 Br1 75.8(3) 2_565 5_666 ?
Br3 Rb1 Br1 143.2(5) 2_565 . ?
Br3 Rb1 Br2 73.6(3) 2_565 5_566 ?
Ag1 Rb2 Ag1 71.5(3) . 1_545 ?
Ag1 Rb2 Ag1 151.8(3) 1_545 6_556 ?
Ag1 Rb2 Ag1 151.8(3) . 6_546 ?
Ag1 Rb2 Ag1 102.59(13) . 6_556 ?
Ag1 Rb2 Ag1 69.20(19) 6_546 6_556 ?
Ag1 Rb2 Ag1 102.59(13) 1_545 6_546 ?
Ag1 Rb2 Rb2 125.76(13) 1_545 1_565 ?
Ag1 Rb2 Rb2 54.24(13) . 1_565 ?
Ag1 Rb2 Rb2 124.60(9) 6_546 1_565 ?
Ag1 Rb2 Rb2 55.40(9) 6_556 1_565 ?
Br1 Rb2 Ag1 115.1(3) 6_556 1_545 ?
Br1 Rb2 Ag1 41.20(15) 6_556 6_556 ?
Br1 Rb2 Ag1 115.1(3) 6_556 . ?
Br1 Rb2 Ag1 41.20(15) 6_556 6_546 ?
Br1 Rb2 Rb2 90.000(1) 6_556 1_565 ?
Br2 Rb2 Ag1 43.0(3) 1_545 1_545 ?
Br2 Rb2 Ag1 100.95(15) 1_545 6_546 ?
Br2 Rb2 Ag1 43.0(3) . . ?
Br2 Rb2 Ag1 162.0(5) 1_545 6_556 ?
Br2 Rb2 Ag1 162.0(5) . 6_546 ?
Br2 Rb2 Ag1 92.9(3) . 1_545 ?
Br2 Rb2 Ag1 92.9(3) 1_545 . ?
Br2 Rb2 Ag1 100.95(15) . 6_556 ?
Br2 Rb2 Rb2 47.94(11) . 1_565 ?
Br2 Rb2 Rb2 132.06(11) 1_545 1_565 ?
Br2 Rb2 Br1 137.86(11) 1_545 6_556 ?
Br2 Rb2 Br1 137.86(11) . 6_556 ?
Br2 Rb2 Br2 84.1(2) 1_545 . ?
Br3 Rb2 Ag1 99.91(19) 6_546 1_545 ?
Br3 Rb2 Ag1 41.57(18) 6_546 6_546 ?
Br3 Rb2 Ag1 67.7(2) 1_545 6_546 ?
Br3 Rb2 Ag1 67.7(2) . 6_556 ?
Br3 Rb2 Ag1 91.1(3) 6_556 6_546 ?
Br3 Rb2 Ag1 164.2(3) 6_556 1_545 ?
Br3 Rb2 Ag1 99.91(19) 6_556 . ?
Br3 Rb2 Ag1 92.9(4) 1_545 . ?
Br3 Rb2 Ag1 42.6(2) . . ?
Br3 Rb2 Ag1 42.6(2) 1_545 1_545 ?
Br3 Rb2 Ag1 41.57(18) 6_556 6_556 ?
Br3 Rb2 Ag1 91.1(3) 6_546 6_556 ?
Br3 Rb2 Ag1 164.2(2) 6_546 . ?
Br3 Rb2 Ag1 92.9(4) . 1_545 ?
Br3 Rb2 Ag1 112.6(2) 1_545 6_556 ?
Br3 Rb2 Ag1 112.6(2) . 6_546 ?
Br3 Rb2 Rb2 132.5(2) 6_546 1_565 ?
Br3 Rb2 Rb2 47.5(2) 6_556 1_565 ?
Br3 Rb2 Rb2 132.3(2) 1_545 1_565 ?
Br3 Rb2 Rb2 47.7(2) . 1_565 ?
Br3 Rb2 Br1 72.7(2) . 6_556 ?
Br3 Rb2 Br1 72.7(2) 1_545 6_556 ?
Br3 Rb2 Br1 80.5(3) 6_556 6_556 ?
Br3 Rb2 Br1 80.5(3) 6_546 6_556 ?
Br3 Rb2 Br2 72.4(2) 6_556 . ?
Br3 Rb2 Br2 127.0(4) 6_556 1_545 ?
Br3 Rb2 Br2 130.2(5) . 1_545 ?
Br3 Rb2 Br2 75.2(2) . . ?
Br3 Rb2 Br2 130.2(5) 1_545 . ?
Br3 Rb2 Br2 75.2(2) 1_545 1_545 ?
Br3 Rb2 Br2 72.4(2) 6_546 1_545 ?
Br3 Rb2 Br2 127.0(4) 6_546 . ?
Br3 Rb2 Br3 89.01(7) 6_546 1_545 ?
Br3 Rb2 Br3 85.1(4) 6_546 6_556 ?
Br3 Rb2 Br3 153.2(3) 6_556 1_545 ?
Br3 Rb2 Br3 84.6(4) 1_545 . ?
Br3 Rb2 Br3 89.01(7) 6_556 . ?
Br3 Rb2 Br3 153.2(3) 6_546 . ?
Ag1 Br1 Ag1 115.5(6) 1_545 . ?
Ag1 Br1 Rb1 82.3(3) . . ?
Ag1 Br1 Rb1 82.3(3) 1_545 . ?
Ag1 Br1 Rb1 79.7(2) . 5_666 ?
Ag1 Br1 Rb1 164.7(5) . 5_656 ?
Ag1 Br1 Rb1 164.7(5) 1_545 5_666 ?
Ag1 Br1 Rb1 79.7(2) 1_545 5_656 ?
Ag1 Br1 Rb2 78.8(2) . 6_656 ?
Ag1 Br1 Rb2 78.8(2) 1_545 6_656 ?
Rb1 Br1 Rb1 102.7(3) 5_656 . ?
Rb1 Br1 Rb1 102.7(3) 5_666 . ?
Rb1 Br1 Rb1 85.1(4) 5_666 5_656 ?
Rb1 Br1 Rb2 103.4(3) 5_666 6_656 ?
Rb1 Br1 Rb2 144.2(5) . 6_656 ?
Rb1 Br1 Rb2 103.4(3) 5_656 6_656 ?
Ag1 Br2 Rb1 163.7(4) . 5_566 ?
Ag1 Br2 Rb1 84.7(4) . 1_565 ?
Ag1 Br2 Rb1 84.7(4) . . ?
Ag1 Br2 Rb2 78.3(3) . . ?
Ag1 Br2 Rb2 78.3(3) . 1_565 ?
Rb1 Br2 Rb1 107.0(3) 1_565 5_566 ?
Rb1 Br2 Rb1 86.9(3) . 1_565 ?
Rb1 Br2 Rb1 107.0(3) . 5_566 ?
Rb1 Br2 Rb2 91.97(15) . . ?
Rb1 Br2 Rb2 91.97(15) 1_565 1_565 ?
Rb1 Br2 Rb2 89.6(3) 5_566 1_565 ?
Rb1 Br2 Rb2 163.0(5) . 1_565 ?
Rb1 Br2 Rb2 163.0(5) 1_565 . ?
Rb1 Br2 Rb2 89.6(3) 5_566 . ?
Rb2 Br2 Rb2 84.1(2) . 1_565 ?
Ag1 Br3 Rb1 170.3(6) . 2_564 ?
Ag1 Br3 Rb2 82.1(3) . 6_656 ?
Ag1 Br3 Rb2 78.9(3) . . ?
Ag1 Br3 Rb2 78.9(3) . 1_565 ?
Ag1 Br3 Rb2 82.1(3) . 6_666 ?
Rb1 Br3 Rb2 90.8(3) 2_564 6_666 ?
Rb1 Br3 Rb2 108.0(3) 2_564 1_565 ?
Rb1 Br3 Rb2 108.0(3) 2_564 . ?
Rb1 Br3 Rb2 90.8(3) 2_564 6_656 ?
Rb2 Br3 Rb2 85.1(4) 6_666 6_656 ?
Rb2 Br3 Rb2 161.1(3) 6_666 . ?
Rb2 Br3 Rb2 84.6(4) 1_565 . ?
Rb2 Br3 Rb2 92.08(7) 6_666 1_565 ?
Rb2 Br3 Rb2 161.1(3) 6_656 1_565 ?
Rb2 Br3 Rb2 92.08(7) 6_656 . ?

loop_
_axis.id
_axis.system
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source abstract . source . . . 0.99999988 0.00000000 -0.00048363
omega abstract rotation goniometer -1 . -0.74306000 0.00000000 0.00000000
1.00000000
kappa abstract rotation goniometer -1 omega 0.79936000 -0.76523103 0.00000000
0.64375575
phi abstract rotation goniometer -1 kappa . 0.00006510 0.00000000 1.00000000
theta abstract rotation goniometer -1 . 0.87542000 0.00000000 0.00000000
1.00000000
matrixX abstract general general . phi . 1.00000000 0.00000000 0.00000000
matrixY abstract general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ abstract general general . phi . 0.00000000 0.00000000 1.00000000
dacX abstract translation general . phi . 0.00000000 1.00000000 0.00000000
dacY abstract translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ abstract translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_exptl_crystal_mounting_method 
;
The crystal was loaded into a diamond anvil cell alongside a ruby sphere, using
Daphne-7575 as the pressure transmitting medium. The collection was conducted 
at 293 K at 3.23 GPa.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.038
_oxdiff_exptl_absorpt_empirical_full_min 0.472
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2025ncs0217_04
_database_code_depnum_ccdc_archive 'CCDC 2498647'
loop_
_audit_author_name
_audit_author_address
'Alexandra Longcake'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_PLAT029_2025ncs0217_04      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.619 Why?  
RESPONSE: The collection was conducted inside a Diamond Anvil Cell (DAC) at 
1.86(7) GPa. The DAC has an opening angle of ca. 40 degrees, which limits the 
access to reciprocal space. The data were truncated to 0.85 during reduction
due to the limited resolution obtained for the sample inside the DAC.
;
_vrf_PLAT082_2025ncs0217_04      
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: The collection was conducted inside a Diamond Anvil Cell (DAC) at 
1.86(7) GPa. The DAC has an opening angle of ca. 40 degrees, which limits the 
access to reciprocal space. The data were truncated to 0.85 during reduction
due to the limited resolution obtained for the sample inside the DAC. Due to 
a combination of the fourier ripples caused by the truncation of the data and
placement of the sample in a DAC (which complicates reliable sample centring 
on the diffractometer, thereby impacting dataset scaling during reduction), 
the R factors are elevated, relative to a standard crystallographic 
collection.
;
_vrf_PLAT084_2025ncs0217_04      
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: The collection was conducted inside a Diamond Anvil Cell (DAC) at 
1.86(7) GPa. The DAC has an opening angle of ca. 40 degrees, which limits the 
access to reciprocal space. The data were truncated to 0.85 during reduction
due to the limited resolution obtained for the sample inside the DAC. Due to 
a combination of the fourier ripples caused by the truncation of the data and
placement of the sample in a DAC (which complicates reliable sample centring 
on the diffractometer, thereby impacting dataset scaling during reduction), 
the R factors are elevated, relative to a standard crystallographic 
collection.
;
_vrf_PLAT911_2025ncs0217_04      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.587        124 Report
RESPONSE: The collection was conducted inside a Diamond Anvil Cell (DAC) at 
1.86(7) GPa. The DAC has an opening angle of ca. 40 degrees, which limits the 
access to reciprocal space. The data were truncated to 0.85 during reduction
due to the limited resolution obtained for the sample inside the DAC.
;
# end Validation Reply Form
#==============================================================================
_audit_creation_date             2025-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         '0.5(Ag2 Br6 Rb4)'
_chemical_formula_sum            'Ag Br3 Rb2'
_chemical_formula_weight         518.54
_chemical_melting_point          .
_chemical_oxdiff_formula         Rb2AgBr3
_chemical_oxdiff_usercomment     'clear block, Daphne-7575, ruby = 694.89nm'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.2376(15)
_cell_length_b                   4.53473(19)
_cell_length_c                   18.1222(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     759.13(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3978
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       1860000
_cell_measurement_theta_max      24.6440
_cell_measurement_theta_min      2.2500
_shelx_estimated_absorpt_T_max   0.456
_shelx_estimated_absorpt_T_min   0.107
_exptl_absorpt_coefficient_mu    31.067
_exptl_absorpt_correction_T_max  0.00657
_exptl_absorpt_correction_T_min  0.00084
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.104a (Rigaku Oxford Diffraction, 2025)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.537
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.619
_diffrn_reflns_Laue_measured_fraction_max 0.619
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7231
_diffrn_reflns_point_group_measured_fraction_full 0.619
_diffrn_reflns_point_group_measured_fraction_max 0.619
_diffrn_reflns_theta_full        24.642
_diffrn_reflns_theta_max         24.642
_diffrn_reflns_theta_min         2.248
_diffrn_ambient_environment      Daphne-7575
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         1860000
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.619
_diffrn_measured_fraction_theta_max 0.619
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  32.00   0.50   15.00    --   17.62  60.00 137.00  108
  2  ω      0.00  53.00   0.50   15.00    --   17.62 -60.00  -1.00  106
  3  ω     -1.00  21.00   0.50   15.00    --  -18.63 -60.00  -1.00   44
  4  ω    -42.00  32.00   0.50   15.00    --  -18.63  60.00 137.00  148
  5  ω     30.00  63.00   0.50   15.00    --   17.62 -99.00  30.00   66
  6  ω    -16.00  61.00   0.50   15.00    --   17.62 -67.00-157.00  154
  7  ω    -28.00  26.00   0.50   15.00    --   17.62  40.00 -12.00  108
  8  ω      9.00  38.00   0.50   15.00    --   17.62 -77.00  30.00   58
  9  ω    -28.00  26.00   0.50   15.00    --   17.62  40.00 167.00  108
 10  ω    -39.00  39.00   0.50   15.00    --  -18.63   0.00-180.00  156
 11  ω    -84.00 -26.00   0.50   15.00    --  -18.63 114.00 135.00  116
 12  ω    -35.00  44.00   0.50   15.00    --  -18.63 -13.00   3.00  158
 13  ω    -35.00  44.00   0.50   15.00    --  -18.63 -13.00   3.00  158
 14  ω    -56.00  22.00   0.50   15.00    --  -18.63  53.00 -17.00  156
 15  ω      5.00  49.00   0.50   15.00    --  -18.63-114.00-135.00   88
 16  ω      5.00  49.00   0.50   15.00    --  -18.63-114.00  45.00   88
 17  ω    -36.00 -16.00   0.50   15.00    --  -18.63  38.00   0.00   40
 18  ω    -24.00  53.00   0.50   15.00    --   17.62 -40.00  12.00  154
 19  ω     12.00  66.00   0.50   15.00    --   17.62 -77.00-180.00  108
 20  ω    -25.00  10.00   0.50   15.00    --   17.62 -19.00-180.00   70
 21  ω     69.00 104.00   0.50   15.00    --   17.62 178.00  90.00   70
 22  ω    -84.00 -26.00   0.50   15.00    --  -18.63 114.00 -45.00  116
 23  ω    -36.00 -16.00   0.50   15.00    --  -18.63  38.00 -30.00   40
 24  ω    -57.00   4.00   0.50   15.00    --  -18.63  57.00-180.00  122
 25  ω    -26.00  28.00   0.50   15.00    --  -18.63 -40.00-167.00  108
 26  ω    -32.00  16.00   0.50   15.00    --  -18.63 -26.00   8.00   96
 27  ω    -43.00  -3.00   0.50   15.00    --  -18.63  19.00-150.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0699295000
_diffrn_orient_matrix_UB_12      0.0500041000
_diffrn_orient_matrix_UB_13      -0.0101697000
_diffrn_orient_matrix_UB_21      -0.0314503000
_diffrn_orient_matrix_UB_22      0.0986161000
_diffrn_orient_matrix_UB_23      -0.0258171000
_diffrn_orient_matrix_UB_31      -0.0036414000
_diffrn_orient_matrix_UB_32      0.1106678000
_diffrn_orient_matrix_UB_33      0.0276117000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          
;
Because this is a high pressure dataset, the resolution of the 
data were limited to 0.85 angstroms during reduction. The opening 
angle of the DAC was defined to be 37 degrees during reduction. During 
refinalisation, an Rint frame filter of 0.4 was applied.
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                441
_reflns_number_total             453
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.104a 64-bit (release 03-04-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.049
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.527
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         453
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.1587
_refine_ls_restrained_S_all      1.285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1115P)²+192.9331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3672
_refine_ls_wR_factor_ref         0.3682
_refine_special_details          
;
The structure was solved by importing a reference model that was collected
at the previous pressure point inside the DAC at 293 K. All atoms were 
refined using anisotropic displacement parameters. A global rigid bond 
restraint was applied to the model.
;
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.3700(13) 0.750000 0.3648(4) 0.059(3) Uani 1 2 d S T P . .
Rb1 Rb 0.2497(15) 0.250000 0.5409(4) 0.054(4) Uani 1 2 d S T P . .
Rb2 Rb 0.0634(15) 0.250000 0.2907(4) 0.048(3) Uani 1 2 d S T P . .
Br1 Br 0.5050(15) 0.250000 0.4013(5) 0.049(4) Uani 1 2 d S T P . .
Br2 Br 0.1101(15) 0.750000 0.4286(4) 0.052(4) Uani 1 2 d S T P . .
Br3 Br 0.2968(16) 0.750000 0.2224(4) 0.052(4) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Rb1 4.071(10) 1_565 ?
Ag1 Rb1 4.071(10) . ?
Ag1 Rb1 3.906(17) 5_666 ?
Ag1 Rb2 3.868(14) . ?
Ag1 Rb2 4.033(11) 6_656 ?
Ag1 Rb2 3.868(14) 1_565 ?
Ag1 Rb2 4.033(11) 6_666 ?
Ag1 Br1 2.671(9) . ?
Ag1 Br1 2.671(9) 1_565 ?
Ag1 Br2 2.666(17) . ?
Ag1 Br3 2.667(11) . ?
Rb1 Rb1 4.5347(2) 1_565 ?
Rb1 Rb1 4.5347(2) 1_545 ?
Rb1 Br1 3.372(14) 5_666 ?
Rb1 Br1 3.458(16) . ?
Rb1 Br1 3.372(14) 5_656 ?
Rb1 Br2 3.309(10) . ?
Rb1 Br2 3.37(2) 5_566 ?
Rb1 Br2 3.309(10) 1_545 ?
Rb1 Br3 3.316(11) 2_565 ?
Rb2 Rb2 4.53473(19) 1_565 ?
Rb2 Br1 3.521(12) 6_556 ?
Rb2 Br2 3.402(8) . ?
Rb2 Br2 3.402(8) 1_545 ?
Rb2 Br3 3.365(14) . ?
Rb2 Br3 3.356(15) 6_546 ?
Rb2 Br3 3.356(15) 6_556 ?
Rb2 Br3 3.365(14) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rb1 Ag1 Rb1 67.70(18) . 1_565 ?
Rb1 Ag1 Rb1 84.4(3) 5_666 . ?
Rb1 Ag1 Rb1 84.4(3) 5_666 1_565 ?
Rb1 Ag1 Rb2 84.7(3) 5_666 6_666 ?
Rb1 Ag1 Rb2 84.7(3) 5_666 6_656 ?
Rb2 Ag1 Rb1 169.1(4) 6_666 . ?
Rb2 Ag1 Rb1 144.11(15) . 5_666 ?
Rb2 Ag1 Rb1 113.5(4) 1_565 . ?
Rb2 Ag1 Rb1 110.83(12) 6_666 1_565 ?
Rb2 Ag1 Rb1 113.5(4) . 1_565 ?
Rb2 Ag1 Rb1 75.3(2) 1_565 1_565 ?
Rb2 Ag1 Rb1 110.83(12) 6_656 . ?
Rb2 Ag1 Rb1 169.1(4) 6_656 1_565 ?
Rb2 Ag1 Rb1 75.3(2) . . ?
Rb2 Ag1 Rb1 144.11(15) 1_565 5_666 ?
Rb2 Ag1 Rb2 114.3(2) . 6_666 ?
Rb2 Ag1 Rb2 75.66(11) 1_565 6_666 ?
Rb2 Ag1 Rb2 68.4(2) 6_656 6_666 ?
Rb2 Ag1 Rb2 71.8(3) . 1_565 ?
Rb2 Ag1 Rb2 114.3(2) 1_565 6_656 ?
Rb2 Ag1 Rb2 75.66(11) . 6_656 ?
Br1 Ag1 Rb1 58.1(3) . 5_666 ?
Br1 Ag1 Rb1 57.3(3) . . ?
Br1 Ag1 Rb1 58.1(3) 1_565 5_666 ?
Br1 Ag1 Rb1 113.9(3) . 1_565 ?
Br1 Ag1 Rb1 57.3(3) 1_565 1_565 ?
Br1 Ag1 Rb1 113.9(3) 1_565 . ?
Br1 Ag1 Rb2 59.3(3) . 6_656 ?
Br1 Ag1 Rb2 157.7(4) . 1_565 ?
Br1 Ag1 Rb2 157.7(4) 1_565 . ?
Br1 Ag1 Rb2 86.0(3) 1_565 1_565 ?
Br1 Ag1 Rb2 59.3(3) 1_565 6_666 ?
Br1 Ag1 Rb2 116.3(5) 1_565 6_656 ?
Br1 Ag1 Rb2 116.3(5) . 6_666 ?
Br1 Ag1 Rb2 86.0(3) . . ?
Br1 Ag1 Br1 116.2(6) . 1_565 ?
Br2 Ag1 Rb1 54.1(3) . . ?
Br2 Ag1 Rb1 128.3(3) . 5_666 ?
Br2 Ag1 Rb1 54.1(3) . 1_565 ?
Br2 Ag1 Rb2 59.4(3) . 1_565 ?
Br2 Ag1 Rb2 134.6(3) . 6_666 ?
Br2 Ag1 Rb2 59.4(3) . . ?
Br2 Ag1 Rb2 134.6(3) . 6_656 ?
Br2 Ag1 Br1 108.2(4) . 1_565 ?
Br2 Ag1 Br1 108.2(4) . . ?
Br2 Ag1 Br3 101.0(5) . . ?
Br3 Ag1 Rb1 133.6(4) . . ?
Br3 Ag1 Rb1 133.6(4) . 1_565 ?
Br3 Ag1 Rb1 130.6(5) . 5_666 ?
Br3 Ag1 Rb2 58.6(3) . 1_565 ?
Br3 Ag1 Rb2 58.6(3) . . ?
Br3 Ag1 Rb2 55.7(3) . 6_666 ?
Br3 Ag1 Rb2 55.7(3) . 6_656 ?
Br3 Ag1 Br1 111.0(3) . . ?
Br3 Ag1 Br1 111.0(3) . 1_565 ?
Ag1 Rb1 Ag1 95.6(3) 5_666 . ?
Ag1 Rb1 Ag1 67.70(18) 1_545 . ?
Ag1 Rb1 Ag1 95.6(3) 5_666 1_545 ?
Ag1 Rb1 Rb1 56.15(9) . 1_565 ?
Ag1 Rb1 Rb1 123.85(9) . 1_545 ?
Ag1 Rb1 Rb1 56.15(9) 1_545 1_545 ?
Ag1 Rb1 Rb1 123.85(9) 1_545 1_565 ?
Ag1 Rb1 Rb1 90.000(1) 5_666 1_545 ?
Ag1 Rb1 Rb1 90.000(2) 5_666 1_565 ?
Rb1 Rb1 Rb1 180.0 1_545 1_565 ?
Br1 Rb1 Ag1 115.8(4) 5_656 . ?
Br1 Rb1 Ag1 71.7(2) 5_666 . ?
Br1 Rb1 Ag1 71.7(2) 5_656 1_545 ?
Br1 Rb1 Ag1 42.3(2) 5_666 5_666 ?
Br1 Rb1 Ag1 115.8(4) 5_666 1_545 ?
Br1 Rb1 Ag1 42.3(2) 5_656 5_666 ?
Br1 Rb1 Ag1 73.0(3) . 5_666 ?
Br1 Rb1 Ag1 40.54(19) . . ?
Br1 Rb1 Ag1 40.54(19) . 1_545 ?
Br1 Rb1 Rb1 47.7(2) 5_666 1_565 ?
Br1 Rb1 Rb1 90.000(1) . 1_565 ?
Br1 Rb1 Rb1 90.0 . 1_545 ?
Br1 Rb1 Rb1 132.3(2) 5_656 1_565 ?
Br1 Rb1 Rb1 47.7(2) 5_656 1_545 ?
Br1 Rb1 Rb1 132.3(2) 5_666 1_545 ?
Br1 Rb1 Br1 76.6(3) 5_656 . ?
Br1 Rb1 Br1 76.6(3) 5_666 . ?
Br1 Rb1 Br1 84.5(4) 5_666 5_656 ?
Br2 Rb1 Ag1 128.3(3) . 5_666 ?
Br2 Rb1 Ag1 113.4(3) 5_566 . ?
Br2 Rb1 Ag1 90.3(2) . 1_545 ?
Br2 Rb1 Ag1 40.7(3) . . ?
Br2 Rb1 Ag1 144.6(3) 5_566 5_666 ?
Br2 Rb1 Ag1 90.3(2) 1_545 . ?
Br2 Rb1 Ag1 40.7(3) 1_545 1_545 ?
Br2 Rb1 Ag1 128.3(3) 1_545 5_666 ?
Br2 Rb1 Ag1 113.4(3) 5_566 1_545 ?
Br2 Rb1 Rb1 46.75(17) . 1_565 ?
Br2 Rb1 Rb1 133.25(17) . 1_545 ?
Br2 Rb1 Rb1 133.25(17) 1_545 1_565 ?
Br2 Rb1 Rb1 90.000(2) 5_566 1_545 ?
Br2 Rb1 Rb1 46.75(17) 1_545 1_545 ?
Br2 Rb1 Rb1 90.000(1) 5_566 1_565 ?
Br2 Rb1 Br1 79.4(3) 1_545 . ?
Br2 Rb1 Br1 127.7(3) 5_566 5_666 ?
Br2 Rb1 Br1 89.6(2) . 5_666 ?
Br2 Rb1 Br1 142.4(4) 5_566 . ?
Br2 Rb1 Br1 79.4(3) . . ?
Br2 Rb1 Br1 127.7(3) 5_566 5_656 ?
Br2 Rb1 Br1 89.6(2) 1_545 5_656 ?
Br2 Rb1 Br1 156.0(5) . 5_656 ?
Br2 Rb1 Br1 156.0(5) 1_545 5_666 ?
Br2 Rb1 Br2 86.5(3) . 1_545 ?
Br2 Rb1 Br2 73.5(4) 1_545 5_566 ?
Br2 Rb1 Br2 73.5(4) . 5_566 ?
Br2 Rb1 Br3 124.0(3) . 2_565 ?
Br2 Rb1 Br3 124.0(3) 1_545 2_565 ?
Br3 Rb1 Ag1 144.41(16) 2_565 . ?
Br3 Rb1 Ag1 71.5(3) 2_565 5_666 ?
Br3 Rb1 Ag1 144.41(16) 2_565 1_545 ?
Br3 Rb1 Rb1 90.000(1) 2_565 1_545 ?
Br3 Rb1 Rb1 90.000(1) 2_565 1_565 ?
Br3 Rb1 Br1 77.3(3) 2_565 5_656 ?
Br3 Rb1 Br1 77.3(3) 2_565 5_666 ?
Br3 Rb1 Br1 144.5(5) 2_565 . ?
Br3 Rb1 Br2 73.1(4) 2_565 5_566 ?
Ag1 Rb2 Ag1 71.8(3) . 1_545 ?
Ag1 Rb2 Ag1 153.7(4) 1_545 6_556 ?
Ag1 Rb2 Ag1 153.7(4) . 6_546 ?
Ag1 Rb2 Ag1 103.72(14) . 6_556 ?
Ag1 Rb2 Ag1 68.4(2) 6_546 6_556 ?
Ag1 Rb2 Ag1 103.72(14) 1_545 6_546 ?
Ag1 Rb2 Rb2 125.88(15) 1_545 1_565 ?
Ag1 Rb2 Rb2 54.12(15) . 1_565 ?
Ag1 Rb2 Rb2 124.21(10) 6_546 1_565 ?
Ag1 Rb2 Rb2 55.79(10) 6_556 1_565 ?
Br1 Rb2 Ag1 117.1(3) 6_556 1_545 ?
Br1 Rb2 Ag1 40.71(16) 6_556 6_556 ?
Br1 Rb2 Ag1 117.1(3) 6_556 . ?
Br1 Rb2 Ag1 40.71(16) 6_556 6_546 ?
Br1 Rb2 Rb2 90.0 6_556 1_565 ?
Br2 Rb2 Ag1 42.4(3) 1_545 1_545 ?
Br2 Rb2 Ag1 101.22(17) 1_545 6_546 ?
Br2 Rb2 Ag1 42.4(3) . . ?
Br2 Rb2 Ag1 160.7(5) 1_545 6_556 ?
Br2 Rb2 Ag1 160.7(5) . 6_546 ?
Br2 Rb2 Ag1 92.5(3) . 1_545 ?
Br2 Rb2 Ag1 92.5(3) 1_545 . ?
Br2 Rb2 Ag1 101.22(17) . 6_556 ?
Br2 Rb2 Rb2 48.21(13) . 1_565 ?
Br2 Rb2 Rb2 131.79(13) 1_545 1_565 ?
Br2 Rb2 Br1 138.20(13) 1_545 6_556 ?
Br2 Rb2 Br1 138.20(13) . 6_556 ?
Br2 Rb2 Br2 83.6(3) 1_545 . ?
Br3 Rb2 Ag1 99.5(2) 6_546 1_545 ?
Br3 Rb2 Ag1 41.1(2) 6_546 6_546 ?
Br3 Rb2 Ag1 69.4(3) 1_545 6_546 ?
Br3 Rb2 Ag1 69.4(3) . 6_556 ?
Br3 Rb2 Ag1 90.3(3) 6_556 6_546 ?
Br3 Rb2 Ag1 163.3(3) 6_556 1_545 ?
Br3 Rb2 Ag1 99.5(2) 6_556 . ?
Br3 Rb2 Ag1 93.1(4) 1_545 . ?
Br3 Rb2 Ag1 42.6(2) . . ?
Br3 Rb2 Ag1 42.6(2) 1_545 1_545 ?
Br3 Rb2 Ag1 41.1(2) 6_556 6_556 ?
Br3 Rb2 Ag1 90.3(3) 6_546 6_556 ?
Br3 Rb2 Ag1 163.3(3) 6_546 . ?
Br3 Rb2 Ag1 93.1(4) . 1_545 ?
Br3 Rb2 Ag1 113.9(3) 1_545 6_556 ?
Br3 Rb2 Ag1 113.9(3) . 6_546 ?
Br3 Rb2 Rb2 132.5(2) 6_546 1_565 ?
Br3 Rb2 Rb2 47.5(2) 6_556 1_565 ?
Br3 Rb2 Rb2 132.4(2) 1_545 1_565 ?
Br3 Rb2 Rb2 47.6(2) . 1_565 ?
Br3 Rb2 Br1 74.6(3) . 6_556 ?
Br3 Rb2 Br1 74.6(3) 1_545 6_556 ?
Br3 Rb2 Br1 79.5(3) 6_556 6_556 ?
Br3 Rb2 Br1 79.5(3) 6_546 6_556 ?
Br3 Rb2 Br2 72.2(3) 6_556 . ?
Br3 Rb2 Br2 126.5(4) 6_556 1_545 ?
Br3 Rb2 Br2 129.7(5) . 1_545 ?
Br3 Rb2 Br2 74.9(2) . . ?
Br3 Rb2 Br2 129.7(5) 1_545 . ?
Br3 Rb2 Br2 74.9(2) 1_545 1_545 ?
Br3 Rb2 Br2 72.2(3) 6_546 1_545 ?
Br3 Rb2 Br2 126.5(4) 6_546 . ?
Br3 Rb2 Br3 89.37(8) 6_546 1_545 ?
Br3 Rb2 Br3 85.0(5) 6_546 6_556 ?
Br3 Rb2 Br3 154.1(3) 6_556 1_545 ?
Br3 Rb2 Br3 84.7(4) 1_545 . ?
Br3 Rb2 Br3 89.37(8) 6_556 . ?
Br3 Rb2 Br3 154.1(3) 6_546 . ?
Ag1 Br1 Ag1 116.2(6) 1_545 . ?
Ag1 Br1 Rb1 82.1(4) . . ?
Ag1 Br1 Rb1 82.1(4) 1_545 . ?
Ag1 Br1 Rb1 79.6(3) . 5_666 ?
Ag1 Br1 Rb1 164.0(5) . 5_656 ?
Ag1 Br1 Rb1 164.0(5) 1_545 5_666 ?
Ag1 Br1 Rb1 79.6(3) 1_545 5_656 ?
Ag1 Br1 Rb2 80.0(3) . 6_656 ?
Ag1 Br1 Rb2 80.0(3) 1_545 6_656 ?
Rb1 Br1 Rb1 103.4(3) 5_656 . ?
Rb1 Br1 Rb1 103.4(3) 5_666 . ?
Rb1 Br1 Rb1 84.5(4) 5_666 5_656 ?
Rb1 Br1 Rb2 101.7(3) 5_666 6_656 ?
Rb1 Br1 Rb2 145.8(5) . 6_656 ?
Rb1 Br1 Rb2 101.7(3) 5_656 6_656 ?
Ag1 Br2 Rb1 163.7(4) . 5_566 ?
Ag1 Br2 Rb1 85.2(4) . 1_565 ?
Ag1 Br2 Rb1 85.2(4) . . ?
Ag1 Br2 Rb2 78.2(3) . 1_565 ?
Ag1 Br2 Rb2 78.2(3) . . ?
Rb1 Br2 Rb1 106.5(4) 1_565 5_566 ?
Rb1 Br2 Rb1 86.5(3) . 1_565 ?
Rb1 Br2 Rb1 106.5(4) . 5_566 ?
Rb1 Br2 Rb2 163.3(5) . 1_565 ?
Rb1 Br2 Rb2 163.3(6) 1_565 . ?
Rb1 Br2 Rb2 89.7(4) 5_566 . ?
Rb1 Br2 Rb2 92.57(17) . . ?
Rb1 Br2 Rb2 92.57(17) 1_565 1_565 ?
Rb1 Br2 Rb2 89.7(4) 5_566 1_565 ?
Rb2 Br2 Rb2 83.6(3) 1_565 . ?
Ag1 Br3 Rb1 172.8(6) . 2_564 ?
Ag1 Br3 Rb2 83.2(4) . 6_656 ?
Ag1 Br3 Rb2 78.9(3) . 1_565 ?
Ag1 Br3 Rb2 78.9(3) . . ?
Ag1 Br3 Rb2 83.2(4) . 6_666 ?
Rb1 Br3 Rb2 91.5(3) 2_564 6_666 ?
Rb1 Br3 Rb2 106.4(4) 2_564 . ?
Rb1 Br3 Rb2 106.4(4) 2_564 1_565 ?
Rb1 Br3 Rb2 91.5(3) 2_564 6_656 ?
Rb2 Br3 Rb2 85.0(5) 6_666 6_656 ?
Rb2 Br3 Rb2 92.34(8) 6_666 1_565 ?
Rb2 Br3 Rb2 84.7(4) . 1_565 ?
Rb2 Br3 Rb2 162.1(3) 6_666 . ?
Rb2 Br3 Rb2 92.34(8) 6_656 . ?
Rb2 Br3 Rb2 162.1(3) 6_656 1_565 ?

loop_
_axis.id
_axis.system
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source abstract . source . . . 0.99999988 0.00000000 -0.00048363
omega abstract rotation goniometer -1 . -0.74306000 0.00000000 0.00000000
1.00000000
kappa abstract rotation goniometer -1 omega 0.79936000 -0.76523103 0.00000000
0.64375575
phi abstract rotation goniometer -1 kappa . 0.00006510 0.00000000 1.00000000
theta abstract rotation goniometer -1 . 0.87542000 0.00000000 0.00000000
1.00000000
matrixX abstract general general . phi . 1.00000000 0.00000000 0.00000000
matrixY abstract general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ abstract general general . phi . 0.00000000 0.00000000 1.00000000
dacX abstract translation general . phi . 0.00000000 1.00000000 0.00000000
dacY abstract translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ abstract translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_exptl_crystal_mounting_method 
;
The crystal was loaded into a diamond anvil cell alongside a ruby sphere, using
Daphne-7575 as the pressure transmitting medium. The collection was conducted 
at 293 K at 1.86 GPa.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.802
_oxdiff_exptl_absorpt_empirical_full_min 0.530
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2025ncs0217_03
_database_code_depnum_ccdc_archive 'CCDC 2498639'
loop_
_audit_author_name
_audit_author_address
'Alexandra Longcake'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_PLAT029_2025ncs0217_03      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.617 Why?  
RESPONSE: The collection was conducted inside a Diamond Anvil Cell (DAC) at 
1.25(9) GPa. The DAC has an opening angle of ca. 40 degrees, which limits the 
access to reciprocal space. The data were truncated to 0.85 during reduction
due to the limited resolution obtained for the sample inside the DAC.
;
_vrf_PLAT911_2025ncs0217_03      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.588        123 Report
RESPONSE: The collection was conducted inside a Diamond Anvil Cell (DAC) at 
1.25(9) GPa. The DAC has an opening angle of ca. 40 degrees, which limits the 
access to reciprocal space. The data were truncated to 0.85 during reduction
due to the limited resolution obtained for the sample inside the DAC.
;
# end Validation Reply Form
#==============================================================================
_audit_creation_date             2025-04-24
_audit_creation_method           
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         '0.5(Ag2 Br6 Rb4)'
_chemical_formula_sum            'Ag Br3 Rb2'
_chemical_formula_weight         518.54
_chemical_melting_point          .
_chemical_oxdiff_formula         Rb2AgBr3
_chemical_oxdiff_usercomment     'clear block, Daphne-7575, ruby = 694.65 nm'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.3393(15)
_cell_length_b                   4.56405(19)
_cell_length_c                   18.2677(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     778.66(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3222
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       1250000
_cell_measurement_theta_max      24.6760
_cell_measurement_theta_min      2.2330
_shelx_estimated_absorpt_T_max   0.464
_shelx_estimated_absorpt_T_min   0.110
_exptl_absorpt_coefficient_mu    30.288
_exptl_absorpt_correction_T_max  0.00659
_exptl_absorpt_correction_T_min  0.00083
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.104a (Rigaku Oxford Diffraction, 2025)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.423
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.617
_diffrn_reflns_Laue_measured_fraction_max 0.617
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6039
_diffrn_reflns_point_group_measured_fraction_full 0.617
_diffrn_reflns_point_group_measured_fraction_max 0.617
_diffrn_reflns_theta_full        24.709
_diffrn_reflns_theta_max         24.709
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_environment      Daphne-7575
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         1250000
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.617
_diffrn_measured_fraction_theta_max 0.617
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  33.00   0.50   15.00    --   17.46  59.00 137.00  108
  2  ω      1.00  52.00   0.50   15.00    --   17.46 -59.00  -2.00  102
  3  ω     -1.00  21.00   0.50   15.00    --  -18.48 -59.00  -2.00   44
  4  ω    -41.00  33.00   0.50   15.00    --  -18.48  59.00 137.00  148
  5  ω    -16.00  61.00   0.50   15.00    --   17.46 -67.00  23.00  154
  6  ω     10.00  65.00   0.50   15.00    --   17.46 -77.00-150.00  110
  7  ω    -28.00  26.00   0.50   15.00    --   17.46  40.00 -12.00  108
  8  ω    -28.00  26.00   0.50   15.00    --   17.46  40.00 167.00  108
  9  ω    -32.00  47.00   0.50   15.00    --  -18.48 -26.00   8.00  158
 10  ω    -32.00  47.00   0.50   15.00    --  -18.48 -26.00-171.00  158
 11  ω      5.00  49.00   0.50   15.00    --  -18.48-114.00  45.00   88
 12  ω    -69.00  10.00   0.50   15.00    --  -18.48  82.00 -29.00  158
 13  ω    -84.00 -26.00   0.50   15.00    --  -18.48 114.00 135.00  116
 14  ω    -32.00  47.00   0.50   15.00    --  -18.48 -26.00-171.00  158
 15  ω    -43.00  27.00   0.50   15.00    --  -18.48  19.00-180.00  140
 16  ω    -22.00  19.00   0.50   15.00    --  -18.48 -53.00-162.00   82
 17  ω    -36.00 -16.00   0.50   15.00    --  -18.48  38.00 -30.00   40
 18  ω     -4.00  18.00   0.50   15.00    --   17.46 -57.00-120.00   44
 19  ω    -33.00  -8.00   0.50   15.00    --   17.46  82.00 151.00   50
 20  ω    -36.00 -16.00   0.50   15.00    --  -18.48  38.00 150.00   40
 21  ω    -36.00 -16.00   0.50   15.00    --  -18.48  38.00   0.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0693946000
_diffrn_orient_matrix_UB_12      0.0483501000
_diffrn_orient_matrix_UB_13      0.0101633000
_diffrn_orient_matrix_UB_21      0.0308120000
_diffrn_orient_matrix_UB_22      0.1008155000
_diffrn_orient_matrix_UB_23      0.0250006000
_diffrn_orient_matrix_UB_31      0.0023336000
_diffrn_orient_matrix_UB_32      0.1079110000
_diffrn_orient_matrix_UB_33      -0.0279116000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          
;
Because this is a high pressure dataset, the resolution of the 
data were limited to 0.85 angstroms during reduction. The opening 
angle of the DAC was defined to be 37 degrees during reduction. During 
refinalisation, an Rint frame filter of 0.4 was applied.
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                454
_reflns_number_total             468
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.104a 64-bit (release 03-04-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.842
_refine_diff_density_min         -1.720
_refine_diff_density_rms         0.485
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         468
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.1286
_refine_ls_restrained_S_all      1.232
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1216P)²+111.2540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3212
_refine_ls_wR_factor_ref         0.3228
_refine_special_details          
;
The structure was solved by importing a reference model that was collected
at the previous pressure point inside the DAC at 293 K. All atoms were 
refined using anisotropic displacement parameters. A global rigid bond 
restraint was applied to the model.
;
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.3711(10) 0.750000 0.3654(3) 0.058(3) Uani 1 2 d S T P . .
Rb1 Rb 0.2484(12) 0.250000 0.5416(3) 0.053(3) Uani 1 2 d S T P . .
Rb2 Rb 0.0676(11) 0.250000 0.2899(3) 0.049(3) Uani 1 2 d S T P . .
Br1 Br 0.5056(11) 0.250000 0.4011(3) 0.049(3) Uani 1 2 d S T P . .
Br2 Br 0.1130(11) 0.750000 0.4284(3) 0.050(3) Uani 1 2 d S T P . .
Br3 Br 0.3022(12) 0.750000 0.2232(3) 0.051(3) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Rb1 4.109(7) 1_565 ?
Ag1 Rb1 4.109(7) . ?
Ag1 Rb1 3.939(13) 5_666 ?
Ag1 Rb2 4.077(8) 6_666 ?
Ag1 Rb2 3.892(11) 1_565 ?
Ag1 Rb2 3.892(11) . ?
Ag1 Rb2 4.077(8) 6_656 ?
Ag1 Br1 2.685(7) 1_565 ?
Ag1 Br1 2.685(7) . ?
Ag1 Br2 2.671(13) . ?
Ag1 Br3 2.675(8) . ?
Rb1 Rb1 4.56405(19) 1_545 ?
Rb1 Rb1 4.56405(19) 1_565 ?
Rb1 Br1 3.404(10) 5_656 ?
Rb1 Br1 3.404(11) 5_666 ?
Rb1 Br1 3.515(12) . ?
Rb1 Br2 3.420(15) 5_566 ?
Rb1 Br2 3.328(8) 1_545 ?
Rb1 Br2 3.328(8) . ?
Rb1 Br3 3.352(8) 2_565 ?
Rb2 Rb2 4.56405(19) 1_565 ?
Rb2 Br1 3.538(9) 6_556 ?
Rb2 Br2 3.434(6) . ?
Rb2 Br2 3.434(6) 1_545 ?
Rb2 Br3 3.390(10) 1_545 ?
Rb2 Br3 3.377(11) 6_546 ?
Rb2 Br3 3.390(10) . ?
Rb2 Br3 3.377(11) 6_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rb1 Ag1 Rb1 67.47(14) . 1_565 ?
Rb1 Ag1 Rb1 85.1(2) 5_666 1_565 ?
Rb1 Ag1 Rb1 85.1(2) 5_666 . ?
Rb1 Ag1 Rb2 83.9(2) 5_666 6_666 ?
Rb1 Ag1 Rb2 83.9(2) 5_666 6_656 ?
Rb2 Ag1 Rb1 111.09(9) 6_656 . ?
Rb2 Ag1 Rb1 113.6(3) 1_565 . ?
Rb2 Ag1 Rb1 75.44(18) 1_565 1_565 ?
Rb2 Ag1 Rb1 75.44(18) . . ?
Rb2 Ag1 Rb1 144.10(11) . 5_666 ?
Rb2 Ag1 Rb1 144.10(11) 1_565 5_666 ?
Rb2 Ag1 Rb1 169.0(3) 6_666 . ?
Rb2 Ag1 Rb1 113.6(3) . 1_565 ?
Rb2 Ag1 Rb1 111.09(9) 6_666 1_565 ?
Rb2 Ag1 Rb1 169.0(3) 6_656 1_565 ?
Rb2 Ag1 Rb2 75.71(8) 1_565 6_666 ?
Rb2 Ag1 Rb2 114.18(15) 1_565 6_656 ?
Rb2 Ag1 Rb2 71.8(2) 1_565 . ?
Rb2 Ag1 Rb2 75.71(8) . 6_656 ?
Rb2 Ag1 Rb2 68.07(16) 6_656 6_666 ?
Rb2 Ag1 Rb2 114.18(15) . 6_666 ?
Br1 Ag1 Rb1 58.2(2) . 5_666 ?
Br1 Ag1 Rb1 114.3(2) . 1_565 ?
Br1 Ag1 Rb1 57.9(2) 1_565 1_565 ?
Br1 Ag1 Rb1 58.2(2) 1_565 5_666 ?
Br1 Ag1 Rb1 57.9(2) . . ?
Br1 Ag1 Rb1 114.3(2) 1_565 . ?
Br1 Ag1 Rb2 115.7(3) . 6_666 ?
Br1 Ag1 Rb2 157.7(3) . 1_565 ?
Br1 Ag1 Rb2 157.7(3) 1_565 . ?
Br1 Ag1 Rb2 115.7(3) 1_565 6_656 ?
Br1 Ag1 Rb2 85.9(2) 1_565 1_565 ?
Br1 Ag1 Rb2 85.9(2) . . ?
Br1 Ag1 Rb2 58.88(19) 1_565 6_666 ?
Br1 Ag1 Rb2 58.87(19) . 6_656 ?
Br1 Ag1 Br1 116.4(5) . 1_565 ?
Br2 Ag1 Rb1 128.9(2) . 5_666 ?
Br2 Ag1 Rb1 53.88(19) . . ?
Br2 Ag1 Rb1 53.88(19) . 1_565 ?
Br2 Ag1 Rb2 134.9(2) . 6_656 ?
Br2 Ag1 Rb2 59.7(2) . . ?
Br2 Ag1 Rb2 59.7(2) . 1_565 ?
Br2 Ag1 Rb2 134.9(2) . 6_666 ?
Br2 Ag1 Br1 108.5(3) . 1_565 ?
Br2 Ag1 Br1 108.5(3) . . ?
Br2 Ag1 Br3 101.6(4) . . ?
Br3 Ag1 Rb1 133.9(3) . . ?
Br3 Ag1 Rb1 133.9(3) . 1_565 ?
Br3 Ag1 Rb1 129.5(4) . 5_666 ?
Br3 Ag1 Rb2 58.7(2) . . ?
Br3 Ag1 Rb2 55.4(2) . 6_666 ?
Br3 Ag1 Rb2 55.4(2) . 6_656 ?
Br3 Ag1 Rb2 58.7(2) . 1_565 ?
Br3 Ag1 Br1 110.4(2) . . ?
Br3 Ag1 Br1 110.4(2) . 1_565 ?
Ag1 Rb1 Ag1 94.9(2) 5_666 . ?
Ag1 Rb1 Ag1 67.47(14) 1_545 . ?
Ag1 Rb1 Ag1 94.9(2) 5_666 1_545 ?
Ag1 Rb1 Rb1 56.26(7) . 1_565 ?
Ag1 Rb1 Rb1 56.26(7) 1_545 1_545 ?
Ag1 Rb1 Rb1 90.0 5_666 1_545 ?
Ag1 Rb1 Rb1 123.74(7) 1_545 1_565 ?
Ag1 Rb1 Rb1 123.74(7) . 1_545 ?
Ag1 Rb1 Rb1 89.999(1) 5_666 1_565 ?
Rb1 Rb1 Rb1 180.0 1_545 1_565 ?
Br1 Rb1 Ag1 42.12(16) 5_666 5_666 ?
Br1 Rb1 Ag1 72.4(3) . 5_666 ?
Br1 Rb1 Ag1 71.34(18) 5_656 1_545 ?
Br1 Rb1 Ag1 71.34(18) 5_666 . ?
Br1 Rb1 Ag1 115.1(3) 5_666 1_545 ?
Br1 Rb1 Ag1 115.1(3) 5_656 . ?
Br1 Rb1 Ag1 42.12(16) 5_656 5_666 ?
Br1 Rb1 Ag1 40.31(14) . . ?
Br1 Rb1 Ag1 40.31(14) . 1_545 ?
Br1 Rb1 Rb1 132.10(16) 5_666 1_545 ?
Br1 Rb1 Rb1 90.000(1) . 1_565 ?
Br1 Rb1 Rb1 132.10(16) 5_656 1_565 ?
Br1 Rb1 Rb1 90.0 . 1_545 ?
Br1 Rb1 Rb1 47.90(16) 5_666 1_565 ?
Br1 Rb1 Rb1 47.90(16) 5_656 1_545 ?
Br1 Rb1 Br1 76.3(2) 5_666 . ?
Br1 Rb1 Br1 76.3(2) 5_656 . ?
Br1 Rb1 Br1 84.2(3) 5_666 5_656 ?
Br1 Rb1 Br2 128.1(2) 5_666 5_566 ?
Br1 Rb1 Br2 128.1(2) 5_656 5_566 ?
Br2 Rb1 Ag1 127.6(3) 1_545 5_666 ?
Br2 Rb1 Ag1 90.01(17) 1_545 . ?
Br2 Rb1 Ag1 113.6(2) 5_566 1_545 ?
Br2 Rb1 Ag1 127.6(3) . 5_666 ?
Br2 Rb1 Ag1 40.4(2) 1_545 1_545 ?
Br2 Rb1 Ag1 113.6(2) 5_566 . ?
Br2 Rb1 Ag1 90.00(17) . 1_545 ?
Br2 Rb1 Ag1 145.2(2) 5_566 5_666 ?
Br2 Rb1 Ag1 40.4(2) . . ?
Br2 Rb1 Rb1 90.000(1) 5_566 1_545 ?
Br2 Rb1 Rb1 133.28(12) . 1_545 ?
Br2 Rb1 Rb1 46.72(12) 1_545 1_545 ?
Br2 Rb1 Rb1 133.28(12) 1_545 1_565 ?
Br2 Rb1 Rb1 90.000(1) 5_566 1_565 ?
Br2 Rb1 Rb1 46.72(12) . 1_565 ?
Br2 Rb1 Br1 78.8(2) 1_545 . ?
Br2 Rb1 Br1 89.29(17) . 5_666 ?
Br2 Rb1 Br1 155.1(4) . 5_656 ?
Br2 Rb1 Br1 78.8(2) . . ?
Br2 Rb1 Br1 89.29(17) 1_545 5_656 ?
Br2 Rb1 Br1 155.1(4) 1_545 5_666 ?
Br2 Rb1 Br1 142.3(3) 5_566 . ?
Br2 Rb1 Br2 74.0(3) 1_545 5_566 ?
Br2 Rb1 Br2 86.6(2) 1_545 . ?
Br2 Rb1 Br2 74.0(3) . 5_566 ?
Br2 Rb1 Br3 124.2(2) . 2_565 ?
Br2 Rb1 Br3 124.2(2) 1_545 2_565 ?
Br3 Rb1 Ag1 72.6(3) 2_565 5_666 ?
Br3 Rb1 Ag1 144.58(12) 2_565 . ?
Br3 Rb1 Ag1 144.58(12) 2_565 1_545 ?
Br3 Rb1 Rb1 89.999(1) 2_565 1_565 ?
Br3 Rb1 Rb1 89.999(1) 2_565 1_545 ?
Br3 Rb1 Br1 77.9(2) 2_565 5_666 ?
Br3 Rb1 Br1 77.9(2) 2_565 5_656 ?
Br3 Rb1 Br1 145.0(4) 2_565 . ?
Br3 Rb1 Br2 72.7(3) 2_565 5_566 ?
Ag1 Rb2 Ag1 104.25(10) . 6_556 ?
Ag1 Rb2 Ag1 154.5(3) 1_545 6_556 ?
Ag1 Rb2 Ag1 68.07(16) 6_546 6_556 ?
Ag1 Rb2 Ag1 104.25(10) 1_545 6_546 ?
Ag1 Rb2 Ag1 71.8(2) 1_545 . ?
Ag1 Rb2 Ag1 154.5(3) . 6_546 ?
Ag1 Rb2 Rb2 55.97(8) 6_556 1_565 ?
Ag1 Rb2 Rb2 125.90(11) 1_545 1_565 ?
Ag1 Rb2 Rb2 54.10(11) . 1_565 ?
Ag1 Rb2 Rb2 124.03(8) 6_546 1_565 ?
Br1 Rb2 Ag1 40.52(12) 6_556 6_546 ?
Br1 Rb2 Ag1 117.9(2) 6_556 . ?
Br1 Rb2 Ag1 117.9(2) 6_556 1_545 ?
Br1 Rb2 Ag1 40.52(12) 6_556 6_556 ?
Br1 Rb2 Rb2 90.0 6_556 1_565 ?
Br2 Rb2 Ag1 42.2(2) 1_545 1_545 ?
Br2 Rb2 Ag1 101.33(13) 1_545 6_546 ?
Br2 Rb2 Ag1 92.2(2) . 1_545 ?
Br2 Rb2 Ag1 42.2(2) . . ?
Br2 Rb2 Ag1 101.33(13) . 6_556 ?
Br2 Rb2 Ag1 160.1(4) 1_545 6_556 ?
Br2 Rb2 Ag1 160.1(4) . 6_546 ?
Br2 Rb2 Ag1 92.2(2) 1_545 . ?
Br2 Rb2 Rb2 131.65(9) 1_545 1_565 ?
Br2 Rb2 Rb2 48.35(9) . 1_565 ?
Br2 Rb2 Br1 138.35(9) . 6_556 ?
Br2 Rb2 Br1 138.35(9) 1_545 6_556 ?
Br2 Rb2 Br2 83.31(19) . 1_545 ?
Br3 Rb2 Ag1 162.9(2) 6_546 . ?
Br3 Rb2 Ag1 70.4(2) . 6_556 ?
Br3 Rb2 Ag1 99.41(15) 6_556 . ?
Br3 Rb2 Ag1 42.41(17) 1_545 1_545 ?
Br3 Rb2 Ag1 92.9(3) 1_545 . ?
Br3 Rb2 Ag1 89.9(3) 6_546 6_556 ?
Br3 Rb2 Ag1 42.41(17) . . ?
Br3 Rb2 Ag1 114.7(2) 1_545 6_556 ?
Br3 Rb2 Ag1 40.72(15) 6_546 6_546 ?
Br3 Rb2 Ag1 92.9(3) . 1_545 ?
Br3 Rb2 Ag1 89.9(3) 6_556 6_546 ?
Br3 Rb2 Ag1 40.72(15) 6_556 6_556 ?
Br3 Rb2 Ag1 70.4(2) 1_545 6_546 ?
Br3 Rb2 Ag1 99.41(15) 6_546 1_545 ?
Br3 Rb2 Ag1 162.9(2) 6_556 1_545 ?
Br3 Rb2 Ag1 114.7(2) . 6_546 ?
Br3 Rb2 Rb2 132.51(18) 6_546 1_565 ?
Br3 Rb2 Rb2 132.31(16) 1_545 1_565 ?
Br3 Rb2 Rb2 47.49(18) 6_556 1_565 ?
Br3 Rb2 Rb2 47.69(16) . 1_565 ?
Br3 Rb2 Br1 75.6(2) . 6_556 ?
Br3 Rb2 Br1 79.0(2) 6_556 6_556 ?
Br3 Rb2 Br1 75.6(2) 1_545 6_556 ?
Br3 Rb2 Br1 79.0(2) 6_546 6_556 ?
Br3 Rb2 Br2 126.3(3) 6_556 1_545 ?
Br3 Rb2 Br2 72.2(2) 6_546 1_545 ?
Br3 Rb2 Br2 129.2(4) . 1_545 ?
Br3 Rb2 Br2 129.2(4) 1_545 . ?
Br3 Rb2 Br2 126.3(3) 6_546 . ?
Br3 Rb2 Br2 72.2(2) 6_556 . ?
Br3 Rb2 Br2 74.78(19) 1_545 1_545 ?
Br3 Rb2 Br2 74.78(19) . . ?
Br3 Rb2 Br3 89.65(6) 6_546 1_545 ?
Br3 Rb2 Br3 84.6(3) 1_545 . ?
Br3 Rb2 Br3 89.65(6) 6_556 . ?
Br3 Rb2 Br3 154.6(2) 6_556 1_545 ?
Br3 Rb2 Br3 85.0(4) 6_546 6_556 ?
Br3 Rb2 Br3 154.6(2) 6_546 . ?
Ag1 Br1 Ag1 116.4(5) . 1_545 ?
Ag1 Br1 Rb1 163.8(4) 1_545 5_666 ?
Ag1 Br1 Rb1 79.7(2) . 5_666 ?
Ag1 Br1 Rb1 81.8(3) . . ?
Ag1 Br1 Rb1 81.8(3) 1_545 . ?
Ag1 Br1 Rb1 79.7(2) 1_545 5_656 ?
Ag1 Br1 Rb1 163.8(4) . 5_656 ?
Ag1 Br1 Rb2 80.6(2) 1_545 6_656 ?
Ag1 Br1 Rb2 80.6(2) . 6_656 ?
Rb1 Br1 Rb1 103.7(2) 5_656 . ?
Rb1 Br1 Rb1 84.2(3) 5_666 5_656 ?
Rb1 Br1 Rb1 103.7(2) 5_666 . ?
Rb1 Br1 Rb2 101.1(3) 5_656 6_656 ?
Rb1 Br1 Rb2 101.1(3) 5_666 6_656 ?
Rb1 Br1 Rb2 146.3(4) . 6_656 ?
Ag1 Br2 Rb1 163.7(3) . 5_566 ?
Ag1 Br2 Rb1 85.7(3) . . ?
Ag1 Br2 Rb1 85.7(3) . 1_565 ?
Ag1 Br2 Rb2 78.1(2) . . ?
Ag1 Br2 Rb2 78.1(2) . 1_565 ?
Rb1 Br2 Rb1 106.0(3) 1_565 5_566 ?
Rb1 Br2 Rb1 86.6(2) . 1_565 ?
Rb1 Br2 Rb1 106.0(3) . 5_566 ?
Rb1 Br2 Rb2 163.8(4) 1_565 . ?
Rb1 Br2 Rb2 89.8(3) 5_566 1_565 ?
Rb1 Br2 Rb2 92.81(13) 1_565 1_565 ?
Rb1 Br2 Rb2 89.8(3) 5_566 . ?
Rb1 Br2 Rb2 92.81(12) . . ?
Rb1 Br2 Rb2 163.8(4) . 1_565 ?
Rb2 Br2 Rb2 83.31(19) . 1_565 ?
Ag1 Br3 Rb1 174.2(5) . 2_564 ?
Ag1 Br3 Rb2 78.9(2) . 1_565 ?
Ag1 Br3 Rb2 83.8(3) . 6_666 ?
Ag1 Br3 Rb2 78.9(2) . . ?
Ag1 Br3 Rb2 83.8(3) . 6_656 ?
Rb1 Br3 Rb2 91.9(2) 2_564 6_666 ?
Rb1 Br3 Rb2 105.3(3) 2_564 . ?
Rb1 Br3 Rb2 105.3(3) 2_564 1_565 ?
Rb1 Br3 Rb2 91.9(2) 2_564 6_656 ?
Rb2 Br3 Rb2 92.59(6) 6_656 . ?
Rb2 Br3 Rb2 92.59(6) 6_666 1_565 ?
Rb2 Br3 Rb2 162.7(2) 6_666 . ?
Rb2 Br3 Rb2 84.6(3) 1_565 . ?
Rb2 Br3 Rb2 85.0(4) 6_666 6_656 ?
Rb2 Br3 Rb2 162.7(2) 6_656 1_565 ?

loop_
_axis.id
_axis.system
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source abstract . source . . . 0.99999988 0.00000000 -0.00048363
omega abstract rotation goniometer -1 . -0.74306000 0.00000000 0.00000000
1.00000000
kappa abstract rotation goniometer -1 omega 0.79936000 -0.76523103 0.00000000
0.64375575
phi abstract rotation goniometer -1 kappa . 0.00006510 0.00000000 1.00000000
theta abstract rotation goniometer -1 . 0.87542000 0.00000000 0.00000000
1.00000000
matrixX abstract general general . phi . 1.00000000 0.00000000 0.00000000
matrixY abstract general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ abstract general general . phi . 0.00000000 0.00000000 1.00000000
dacX abstract translation general . phi . 0.00000000 1.00000000 0.00000000
dacY abstract translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ abstract translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_exptl_crystal_mounting_method 
;
The crystal was loaded into a diamond anvil cell alongside a ruby sphere, using
Daphne-7575 as the pressure transmitting medium. The collection was conducted 
at 293 K at 1.25 GPa.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.001
_oxdiff_exptl_absorpt_empirical_full_min 0.447
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2024ncs0941_02
_database_code_depnum_ccdc_archive 'CCDC 2498638'
loop_
_audit_author_name
_audit_author_address
'Alexandra Longcake'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_PLAT029_2024ncs0941_02      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.555 Why?  
RESPONSE: This collection was conducted inside a Diamond Anvil Cell (DAC) at
0.43(5) GPa. The completeness of the dataset is limited by the opening angle of 
the DAC (~40 degrees). The data were truncated to 0.82 angstroms during 
reduction.
;
_vrf_PLAT911_2024ncs0941_02      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        252 Report
RESPONSE: This collection was conducted inside a Diamond Anvil Cell (DAC) at
0.43(5) GPa. The completeness of the dataset is limited by the opening angle of 
the DAC (~40 degrees). The data were truncated to 0.82 angstroms during 
reduction.
;
# end Validation Reply Form
#==============================================================================
_audit_creation_date             2025-04-09
_audit_creation_method           
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         '0.5(Ag2 Cl6 Rb4)'
_chemical_formula_sum            'Ag Cl3 Rb2'
_chemical_formula_weight         385.16
_chemical_melting_point          .
_chemical_oxdiff_formula         Rb2AgCl3
_chemical_oxdiff_usercomment     'colourless block, Daphne-7575, ruby=694.37nm'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.0976(10)
_cell_length_b                   4.44228(19)
_cell_length_c                   17.669(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     714.06(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4804
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       430000
_cell_measurement_theta_max      25.6350
_cell_measurement_theta_min      2.5070
_shelx_estimated_absorpt_T_max   0.422
_shelx_estimated_absorpt_T_min   0.129
_exptl_absorpt_coefficient_mu    17.362
_exptl_absorpt_correction_T_max  0.01170
_exptl_absorpt_correction_T_min  0.00242
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.104a (Rigaku Oxford Diffraction, 2025)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.583
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.555
_diffrn_reflns_Laue_measured_fraction_max 0.540
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8047
_diffrn_reflns_point_group_measured_fraction_full 0.555
_diffrn_reflns_point_group_measured_fraction_max 0.540
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.716
_diffrn_reflns_theta_min         2.518
_diffrn_ambient_environment      Daphne-7575
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         430000
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.555
_diffrn_measured_fraction_theta_max 0.540
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  28.00   0.50    4.00    --  -17.77 -40.00-167.00  108
  2  ω    -27.00  10.00   0.50    4.00    --  -17.77 -19.00-180.00   74
  3  ω    -56.00   4.00   0.50    4.00    --  -17.77  57.00-180.00  120
  4  ω     -3.00  41.00   0.50    4.00    --  -17.77 -97.00  35.00   88
  5  ω      5.00  50.00   0.50    4.00    --  -17.77-114.00-135.00   90
  6  ω    -39.00  39.00   0.50    4.00    --  -17.77   0.00   0.00  156
  7  ω    -27.00  26.00   0.50    4.00    --   18.55  40.00 -12.00  106
  8  ω      9.00  65.00   0.50    4.00    --   18.55 -77.00-150.00  112
  9  ω    -16.00  62.00   0.50    4.00    --   18.55 -67.00  23.00  156
 10  ω    -43.00  27.00   0.50    4.00    --   18.55  19.00-180.00  140
 11  ω    -16.00  62.00   0.50    4.00    --   18.55 -67.00  23.00  156
 12  ω     54.00 105.00   0.50    4.00    --   18.55-178.00 -90.00  102
 13  ω     30.00  63.00   0.50    4.00    --   18.55 -99.00  30.00   66
 14  ω    -32.00  47.00   0.50    4.00    --   18.55 -26.00   8.00  158
 15  ω      5.00  50.00   0.50    4.00    --  -17.77-114.00  45.00   90
 16  ω    -38.00  -9.00   0.50    4.00    --  -17.77  77.00 -30.00   58
 17  ω     -4.00  21.00   0.50    4.00    --  -17.77 -57.00-180.00   50
 18  ω    -36.00 -16.00   0.50    4.00    --  -17.77  38.00  30.00   40
 19  ω    -69.00  10.00   0.50    4.00    --  -17.77  82.00 151.00  158
 20  ω    -18.00   4.00   0.50    4.00    --   18.55  57.00 120.00   44
 21  ω    -25.00  16.00   0.50    4.00    --   18.55  67.00 -23.00   82
 22  ω     68.00 105.00   0.50    4.00    --   18.55-178.00 -60.00   74
 23  ω     -4.00  18.00   0.50    4.00    --   18.55 -57.00-120.00   44
 24  ω     -2.00  76.00   0.50    4.00    --   18.55 -97.00-143.00  156
 25  ω    -25.00  16.00   0.50    4.00    --   18.55  67.00 157.00   82
 26  ω    -22.00   3.00   0.50    4.00    --  -17.77 -53.00  17.00   50
 27  ω     30.00  71.00   0.50    4.00    --   18.55 -99.00-150.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0506708000
_diffrn_orient_matrix_UB_12      0.0021433000
_diffrn_orient_matrix_UB_13      -0.0305071000
_diffrn_orient_matrix_UB_21      0.0481119000
_diffrn_orient_matrix_UB_22      -0.0947830000
_diffrn_orient_matrix_UB_23      0.0207501000
_diffrn_orient_matrix_UB_31      -0.0346042000
_diffrn_orient_matrix_UB_32      -0.1284389000
_diffrn_orient_matrix_UB_33      -0.0158331000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          
;
Because this is a high pressure dataset, the resolution of the 
data were limited to 0.82 angstroms during reduction. The opening 
angle of the DAC was defined to be 37 degrees during reduction. During 
refinalisation, an Rint frame filter of 0.4 was applied.
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                408
_reflns_number_total             422
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.378
_refine_ls_extinction_coef       0.0078(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         422
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0966P)²+0.8152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1330
_refine_special_details          
;
The structure was solved by importing a reference model that was collected
outside of the DAC at 293 K. All atoms were refined using anisotropic 
displacement parameters. A global rigid bond restraint was applied to the 
model.
;
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.62198(13) 0.750000 0.36884(7) 0.0561(6) Uani 1 2 d S T P . .
Rb1 Rb 0.76028(15) 0.250000 0.54326(8) 0.0493(6) Uani 1 2 d S T P . .
Rb2 Rb 0.42537(15) 0.250000 0.21209(8) 0.0491(6) Uani 1 2 d S T P . .
Cl1 Cl 0.8812(4) 0.750000 0.4273(2) 0.0506(10) Uani 1 2 d S T P . .
Cl2 Cl 0.4931(4) 0.250000 0.4030(2) 0.0528(10) Uani 1 2 d S T P . .
Cl3 Cl 0.6885(4) 0.750000 0.2258(2) 0.0496(10) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Rb1 3.8087(18) 5_666 ?
Ag1 Rb1 4.0017(17) 1_565 ?
Ag1 Rb1 4.0017(17) . ?
Ag1 Rb2 3.9753(16) 1_565 ?
Ag1 Rb2 3.8205(14) 6_656 ?
Ag1 Rb2 3.8205(14) 6_666 ?
Ag1 Rb2 3.9754(16) . ?
Ag1 Cl1 2.575(4) . ?
Ag1 Cl2 2.583(2) . ?
Ag1 Cl2 2.583(2) 1_565 ?
Ag1 Cl3 2.599(4) . ?
Rb1 Rb1 4.44228(19) 1_565 ?
Rb1 Rb1 4.44228(19) 1_545 ?
Rb1 Cl1 3.216(3) . ?
Rb1 Cl1 3.303(4) 5_766 ?
Rb1 Cl1 3.216(3) 1_545 ?
Rb1 Cl2 3.339(3) 5_666 ?
Rb1 Cl2 3.339(3) 5_656 ?
Rb1 Cl2 3.470(4) . ?
Rb1 Cl3 3.258(4) 2_665 ?
Rb2 Rb2 4.44228(19) 1_565 ?
Rb2 Cl1 3.341(3) 6_556 ?
Rb2 Cl1 3.341(3) 6_546 ?
Rb2 Cl2 3.430(4) . ?
Rb2 Cl3 3.283(3) 6_556 ?
Rb2 Cl3 3.283(3) 6_546 ?
Rb2 Cl3 3.275(3) . ?
Rb2 Cl3 3.275(3) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rb1 Ag1 Rb1 88.46(4) 5_666 . ?
Rb1 Ag1 Rb1 88.46(4) 5_666 1_565 ?
Rb1 Ag1 Rb1 67.43(3) . 1_565 ?
Rb1 Ag1 Rb2 82.72(3) 5_666 . ?
Rb1 Ag1 Rb2 144.318(16) 5_666 6_666 ?
Rb1 Ag1 Rb2 144.318(16) 5_666 6_656 ?
Rb1 Ag1 Rb2 82.72(3) 5_666 1_565 ?
Rb2 Ag1 Rb1 112.57(4) 6_656 1_565 ?
Rb2 Ag1 Rb1 112.57(4) 6_666 . ?
Rb2 Ag1 Rb1 74.83(3) 6_656 . ?
Rb2 Ag1 Rb1 111.584(19) 1_565 1_565 ?
Rb2 Ag1 Rb1 171.16(5) 1_565 . ?
Rb2 Ag1 Rb1 74.83(3) 6_666 1_565 ?
Rb2 Ag1 Rb1 111.585(19) . . ?
Rb2 Ag1 Rb1 171.16(5) . 1_565 ?
Rb2 Ag1 Rb2 71.09(3) 6_666 6_656 ?
Rb2 Ag1 Rb2 67.94(3) 1_565 . ?
Rb2 Ag1 Rb2 112.90(3) 6_656 1_565 ?
Rb2 Ag1 Rb2 74.899(19) 6_656 . ?
Rb2 Ag1 Rb2 112.90(3) 6_666 . ?
Rb2 Ag1 Rb2 74.899(19) 6_666 1_565 ?
Cl1 Ag1 Rb1 53.34(7) . . ?
Cl1 Ag1 Rb1 53.34(7) . 1_565 ?
Cl1 Ag1 Rb1 132.28(10) . 5_666 ?
Cl1 Ag1 Rb2 133.76(7) . 1_565 ?
Cl1 Ag1 Rb2 59.23(7) . 6_666 ?
Cl1 Ag1 Rb2 133.76(7) . . ?
Cl1 Ag1 Rb2 59.23(7) . 6_656 ?
Cl1 Ag1 Cl2 108.77(10) . 1_565 ?
Cl1 Ag1 Cl2 108.77(10) . . ?
Cl1 Ag1 Cl3 100.19(13) . . ?
Cl2 Ag1 Rb1 116.09(10) 1_565 . ?
Cl2 Ag1 Rb1 116.09(10) . 1_565 ?
Cl2 Ag1 Rb1 59.35(7) . 5_666 ?
Cl2 Ag1 Rb1 59.02(9) 1_565 1_565 ?
Cl2 Ag1 Rb1 59.35(7) 1_565 5_666 ?
Cl2 Ag1 Rb1 59.02(9) . . ?
Cl2 Ag1 Rb2 85.15(7) . 6_656 ?
Cl2 Ag1 Rb2 85.15(7) 1_565 6_666 ?
Cl2 Ag1 Rb2 116.06(10) . 1_565 ?
Cl2 Ag1 Rb2 156.25(8) 1_565 6_656 ?
Cl2 Ag1 Rb2 58.56(9) . . ?
Cl2 Ag1 Rb2 156.25(8) . 6_666 ?
Cl2 Ag1 Rb2 116.06(10) 1_565 . ?
Cl2 Ag1 Rb2 58.56(9) 1_565 1_565 ?
Cl2 Ag1 Cl2 118.60(15) 1_565 . ?
Cl2 Ag1 Cl3 109.46(10) . . ?
Cl2 Ag1 Cl3 109.46(10) 1_565 . ?
Cl3 Ag1 Rb1 132.51(7) . . ?
Cl3 Ag1 Rb1 132.51(7) . 1_565 ?
Cl3 Ag1 Rb1 127.53(9) . 5_666 ?
Cl3 Ag1 Rb2 55.06(7) . 1_565 ?
Cl3 Ag1 Rb2 57.84(7) . 6_656 ?
Cl3 Ag1 Rb2 55.06(7) . . ?
Cl3 Ag1 Rb2 57.84(7) . 6_666 ?
Ag1 Rb1 Ag1 91.54(4) 5_666 . ?
Ag1 Rb1 Ag1 91.54(4) 5_666 1_545 ?
Ag1 Rb1 Ag1 67.43(3) 1_545 . ?
Ag1 Rb1 Rb1 56.286(16) 1_545 1_545 ?
Ag1 Rb1 Rb1 90.0 5_666 1_545 ?
Ag1 Rb1 Rb1 123.715(16) . 1_545 ?
Ag1 Rb1 Rb1 56.286(16) . 1_565 ?
Ag1 Rb1 Rb1 90.0 5_666 1_565 ?
Ag1 Rb1 Rb1 123.715(16) 1_545 1_565 ?
Rb1 Rb1 Rb1 180.0 1_565 1_545 ?
Cl1 Rb1 Ag1 39.97(6) . . ?
Cl1 Rb1 Ag1 146.88(9) 5_766 5_666 ?
Cl1 Rb1 Ag1 90.02(6) 1_545 . ?
Cl1 Rb1 Ag1 39.97(6) 1_545 1_545 ?
Cl1 Rb1 Ag1 90.02(6) . 1_545 ?
Cl1 Rb1 Ag1 124.90(6) . 5_666 ?
Cl1 Rb1 Ag1 115.58(7) 5_766 1_545 ?
Cl1 Rb1 Ag1 124.90(6) 1_545 5_666 ?
Cl1 Rb1 Ag1 115.58(7) 5_766 . ?
Cl1 Rb1 Rb1 90.0 5_766 1_545 ?
Cl1 Rb1 Rb1 133.69(5) 1_545 1_565 ?
Cl1 Rb1 Rb1 133.69(5) . 1_545 ?
Cl1 Rb1 Rb1 46.31(5) 1_545 1_545 ?
Cl1 Rb1 Rb1 90.0 5_766 1_565 ?
Cl1 Rb1 Rb1 46.31(5) . 1_565 ?
Cl1 Rb1 Cl1 87.38(10) . 1_545 ?
Cl1 Rb1 Cl1 76.26(9) . 5_766 ?
Cl1 Rb1 Cl1 76.26(9) 1_545 5_766 ?
Cl1 Rb1 Cl2 129.58(7) 5_766 5_656 ?
Cl1 Rb1 Cl2 143.51(11) 5_766 . ?
Cl1 Rb1 Cl2 77.58(7) 1_545 . ?
Cl1 Rb1 Cl2 129.58(7) 5_766 5_666 ?
Cl1 Rb1 Cl2 87.58(7) 1_545 5_656 ?
Cl1 Rb1 Cl2 77.58(7) . . ?
Cl1 Rb1 Cl2 151.25(10) 1_545 5_666 ?
Cl1 Rb1 Cl2 151.25(10) . 5_656 ?
Cl1 Rb1 Cl2 87.58(7) . 5_666 ?
Cl1 Rb1 Cl3 125.56(7) . 2_665 ?
Cl1 Rb1 Cl3 125.56(7) 1_545 2_665 ?
Cl2 Rb1 Ag1 39.65(3) . 1_545 ?
Cl2 Rb1 Ag1 68.44(7) 5_656 1_545 ?
Cl2 Rb1 Ag1 68.44(7) 5_666 . ?
Cl2 Rb1 Ag1 111.77(7) 5_656 . ?
Cl2 Rb1 Ag1 41.73(4) 5_656 5_666 ?
Cl2 Rb1 Ag1 41.73(4) 5_666 5_666 ?
Cl2 Rb1 Ag1 69.61(8) . 5_666 ?
Cl2 Rb1 Ag1 111.77(7) 5_666 1_545 ?
Cl2 Rb1 Ag1 39.65(3) . . ?
Cl2 Rb1 Rb1 48.30(4) 5_656 1_545 ?
Cl2 Rb1 Rb1 131.70(4) 5_666 1_545 ?
Cl2 Rb1 Rb1 131.70(4) 5_656 1_565 ?
Cl2 Rb1 Rb1 48.30(4) 5_666 1_565 ?
Cl2 Rb1 Rb1 90.0 . 1_565 ?
Cl2 Rb1 Rb1 90.0 . 1_545 ?
Cl2 Rb1 Cl2 73.70(10) 5_656 . ?
Cl2 Rb1 Cl2 73.70(10) 5_666 . ?
Cl2 Rb1 Cl2 83.40(9) 5_656 5_666 ?
Cl3 Rb1 Ag1 74.15(7) 2_665 5_666 ?
Cl3 Rb1 Ag1 143.82(3) 2_665 . ?
Cl3 Rb1 Ag1 143.82(3) 2_665 1_545 ?
Cl3 Rb1 Rb1 90.000(1) 2_665 1_565 ?
Cl3 Rb1 Rb1 90.0 2_665 1_545 ?
Cl3 Rb1 Cl1 72.72(10) 2_665 5_766 ?
Cl3 Rb1 Cl2 79.48(9) 2_665 5_656 ?
Cl3 Rb1 Cl2 79.48(9) 2_665 5_666 ?
Cl3 Rb1 Cl2 143.77(10) 2_665 . ?
Ag1 Rb2 Ag1 71.09(3) 6_546 6_556 ?
Ag1 Rb2 Ag1 67.93(3) . 1_545 ?
Ag1 Rb2 Ag1 155.59(5) 6_546 . ?
Ag1 Rb2 Ag1 105.128(19) 6_546 1_545 ?
Ag1 Rb2 Ag1 105.13(2) 6_556 . ?
Ag1 Rb2 Ag1 155.59(5) 6_556 1_545 ?
Ag1 Rb2 Rb2 56.032(15) . 1_565 ?
Ag1 Rb2 Rb2 125.548(15) 6_546 1_565 ?
Ag1 Rb2 Rb2 123.966(16) 1_545 1_565 ?
Ag1 Rb2 Rb2 54.453(16) 6_556 1_565 ?
Cl1 Rb2 Ag1 91.36(7) 6_546 6_556 ?
Cl1 Rb2 Ag1 159.92(7) 6_546 . ?
Cl1 Rb2 Ag1 101.32(5) 6_546 1_545 ?
Cl1 Rb2 Ag1 101.32(5) 6_556 . ?
Cl1 Rb2 Ag1 41.47(6) 6_556 6_556 ?
Cl1 Rb2 Ag1 159.92(7) 6_556 1_545 ?
Cl1 Rb2 Ag1 41.47(6) 6_546 6_546 ?
Cl1 Rb2 Ag1 91.36(7) 6_556 6_546 ?
Cl1 Rb2 Rb2 48.33(5) 6_556 1_565 ?
Cl1 Rb2 Rb2 131.67(5) 6_546 1_565 ?
Cl1 Rb2 Cl1 83.34(10) 6_546 6_556 ?
Cl1 Rb2 Cl2 138.32(5) 6_546 . ?
Cl1 Rb2 Cl2 138.32(5) 6_556 . ?
Cl2 Rb2 Ag1 39.98(3) . . ?
Cl2 Rb2 Ag1 39.98(3) . 1_545 ?
Cl2 Rb2 Ag1 119.87(6) . 6_546 ?
Cl2 Rb2 Ag1 119.87(6) . 6_556 ?
Cl2 Rb2 Rb2 90.0 . 1_565 ?
Cl3 Rb2 Ag1 89.92(6) . 1_545 ?
Cl3 Rb2 Ag1 161.83(8) . 6_546 ?
Cl3 Rb2 Ag1 92.54(6) 6_556 6_546 ?
Cl3 Rb2 Ag1 71.60(6) 6_546 1_545 ?
Cl3 Rb2 Ag1 92.54(6) 6_546 6_556 ?
Cl3 Rb2 Ag1 42.08(7) 6_546 6_546 ?
Cl3 Rb2 Ag1 42.08(7) 6_556 6_556 ?
Cl3 Rb2 Ag1 99.29(5) . 6_556 ?
Cl3 Rb2 Ag1 40.59(7) 1_545 1_545 ?
Cl3 Rb2 Ag1 116.12(8) 6_546 . ?
Cl3 Rb2 Ag1 161.83(8) 1_545 6_556 ?
Cl3 Rb2 Ag1 89.92(6) 1_545 . ?
Cl3 Rb2 Ag1 99.29(5) 1_545 6_546 ?
Cl3 Rb2 Ag1 116.12(8) 6_556 1_545 ?
Cl3 Rb2 Ag1 40.59(7) . . ?
Cl3 Rb2 Ag1 71.60(6) 6_556 . ?
Cl3 Rb2 Rb2 47.29(5) . 1_565 ?
Cl3 Rb2 Rb2 132.71(5) 1_545 1_565 ?
Cl3 Rb2 Rb2 47.43(5) 6_556 1_565 ?
Cl3 Rb2 Rb2 132.57(5) 6_546 1_565 ?
Cl3 Rb2 Cl1 126.39(9) 1_545 6_556 ?
Cl3 Rb2 Cl1 73.61(8) 6_546 6_546 ?
Cl3 Rb2 Cl1 72.03(7) . 6_556 ?
Cl3 Rb2 Cl1 128.12(9) 6_546 6_556 ?
Cl3 Rb2 Cl1 72.03(7) 1_545 6_546 ?
Cl3 Rb2 Cl1 73.61(8) 6_556 6_556 ?
Cl3 Rb2 Cl1 128.12(9) 6_556 6_546 ?
Cl3 Rb2 Cl1 126.39(9) . 6_546 ?
Cl3 Rb2 Cl2 77.82(8) 6_556 . ?
Cl3 Rb2 Cl2 78.22(8) . . ?
Cl3 Rb2 Cl2 77.82(8) 6_546 . ?
Cl3 Rb2 Cl2 78.22(8) 1_545 . ?
Cl3 Rb2 Cl3 156.05(5) 1_545 6_556 ?
Cl3 Rb2 Cl3 85.14(9) 6_546 6_556 ?
Cl3 Rb2 Cl3 89.78(2) 1_545 6_546 ?
Cl3 Rb2 Cl3 89.78(2) . 6_556 ?
Cl3 Rb2 Cl3 156.05(5) . 6_546 ?
Cl3 Rb2 Cl3 85.42(9) . 1_545 ?
Ag1 Cl1 Rb1 86.69(8) . . ?
Ag1 Cl1 Rb1 165.40(17) . 5_766 ?
Ag1 Cl1 Rb1 86.69(8) . 1_565 ?
Ag1 Cl1 Rb2 79.30(9) . 6_656 ?
Ag1 Cl1 Rb2 79.30(9) . 6_666 ?
Rb1 Cl1 Rb1 103.75(9) 1_565 5_766 ?
Rb1 Cl1 Rb1 103.75(9) . 5_766 ?
Rb1 Cl1 Rb1 87.38(10) . 1_565 ?
Rb1 Cl1 Rb2 165.93(12) 1_565 6_656 ?
Rb1 Cl1 Rb2 89.85(8) 5_766 6_656 ?
Rb1 Cl1 Rb2 165.93(12) . 6_666 ?
Rb1 Cl1 Rb2 92.96(3) 1_565 6_666 ?
Rb1 Cl1 Rb2 92.96(3) . 6_656 ?
Rb1 Cl1 Rb2 89.85(8) 5_766 6_666 ?
Rb2 Cl1 Rb2 83.34(10) 6_656 6_666 ?
Ag1 Cl2 Ag1 118.60(15) . 1_545 ?
Ag1 Cl2 Rb1 78.92(4) . 5_666 ?
Ag1 Cl2 Rb1 78.92(4) 1_545 5_656 ?
Ag1 Cl2 Rb1 81.33(10) . . ?
Ag1 Cl2 Rb1 162.14(12) 1_545 5_666 ?
Ag1 Cl2 Rb1 81.33(10) 1_545 . ?
Ag1 Cl2 Rb1 162.14(12) . 5_656 ?
Ag1 Cl2 Rb2 81.46(10) 1_545 . ?
Ag1 Cl2 Rb2 81.46(10) . . ?
Rb1 Cl2 Rb1 106.30(10) 5_666 . ?
Rb1 Cl2 Rb1 106.30(10) 5_656 . ?
Rb1 Cl2 Rb1 83.40(9) 5_656 5_666 ?
Rb1 Cl2 Rb2 98.94(9) 5_656 . ?
Rb1 Cl2 Rb2 98.94(9) 5_666 . ?
Rb2 Cl2 Rb1 145.90(12) . . ?
Ag1 Cl3 Rb1 174.75(15) . 2_664 ?
Ag1 Cl3 Rb2 84.35(9) . 1_565 ?
Ag1 Cl3 Rb2 84.35(9) . . ?
Ag1 Cl3 Rb2 80.08(9) . 6_666 ?
Ag1 Cl3 Rb2 80.08(9) . 6_656 ?
Rb1 Cl3 Rb2 103.71(9) 2_664 6_666 ?
Rb1 Cl3 Rb2 91.80(9) 2_664 1_565 ?
Rb1 Cl3 Rb2 103.71(9) 2_664 6_656 ?
Rb1 Cl3 Rb2 91.80(9) 2_664 . ?
Rb2 Cl3 Rb2 92.62(2) 1_565 6_666 ?
Rb2 Cl3 Rb2 164.43(13) 1_565 6_656 ?
Rb2 Cl3 Rb2 85.14(9) 6_666 6_656 ?
Rb2 Cl3 Rb2 92.62(2) . 6_656 ?
Rb2 Cl3 Rb2 85.42(9) 1_565 . ?
Rb2 Cl3 Rb2 164.43(13) . 6_666 ?

loop_
_axis.id
_axis.system
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source abstract . source . . . 0.99999981 0.00000000 -0.00060842
omega abstract rotation goniometer -1 . -0.21212000 0.00000000 0.00000000
1.00000000
kappa abstract rotation goniometer -1 omega 0.71076000 -0.76528844 0.00000000
0.64368750
phi abstract rotation goniometer -1 kappa . -0.00001047 0.00000000 1.00000000
theta abstract rotation goniometer -1 . 0.00250000 0.00000000 0.00000000
1.00000000
matrixX abstract general general . phi . 1.00000000 0.00000000 0.00000000
matrixY abstract general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ abstract general general . phi . 0.00000000 0.00000000 1.00000000
dacX abstract translation general . phi . 0.00000000 1.00000000 0.00000000
dacY abstract translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ abstract translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_exptl_crystal_mounting_method 
;
The crystal was loaded into a diamond anvil cell alongside a ruby sphere, using
Daphne-7575 as the pressure transmitting medium. The collection was conducted 
at 293 K at 0.43 GPa.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.040
_oxdiff_exptl_absorpt_empirical_full_min 0.564
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2024ncs0941_06
_database_code_depnum_ccdc_archive 'CCDC 2498640'
loop_
_audit_author_name
_audit_author_address
'Alexandra Longcake'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_THETM01_2024ncs0941_06      
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: This collection was conducted inside a Diamond Anvil Cell (DAC) at
4.05(5) GPa. The completeness of the dataset is limited by the opening angle of 
the DAC (~40 degrees) as well as partial degredation of the sample at this 
pressure.
;
_vrf_PLAT029_2024ncs0941_06      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.573 Why?  
RESPONSE: This collection was conducted inside a Diamond Anvil Cell (DAC) at
4.05(5) GPa. The completeness of the dataset is limited by the opening angle of 
the DAC (~40 degrees) as well as partial degredation of the sample at this 
pressure.
;
_vrf_PLAT911_2024ncs0941_06      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.558        188 Report
RESPONSE: This collection was conducted inside a Diamond Anvil Cell (DAC) at
4.05(5) GPa. The completeness of the dataset is limited by the opening angle of 
the DAC (~40 degrees) as well as partial degredation of the sample at this 
pressure.
;
# end Validation Reply Form
#==============================================================================
_audit_creation_date             2025-04-09
_audit_creation_method           
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         '0.5(Ag2 Cl6 Rb4)'
_chemical_formula_sum            'Ag Cl3 Rb2'
_chemical_formula_weight         385.16
_chemical_melting_point          .
_chemical_oxdiff_formula         Rb2AgCl3
_chemical_oxdiff_usercomment     'colourless block, Daphne-7575, ruby=695.69nm'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.5242(14)
_cell_length_b                   4.3658(4)
_cell_length_c                   16.928(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     629.98(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3026
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       4050000
_cell_measurement_theta_max      23.1860
_cell_measurement_theta_min      2.6580
_shelx_estimated_absorpt_T_max   0.385
_shelx_estimated_absorpt_T_min   0.111
_exptl_absorpt_coefficient_mu    19.679
_exptl_absorpt_correction_T_max  0.00839
_exptl_absorpt_correction_T_min  0.00165
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.104a (Rigaku Oxford Diffraction, 2025)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.061
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.1103
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.573
_diffrn_reflns_Laue_measured_fraction_max 0.573
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5405
_diffrn_reflns_point_group_measured_fraction_full 0.573
_diffrn_reflns_point_group_measured_fraction_max 0.573
_diffrn_reflns_theta_full        23.370
_diffrn_reflns_theta_max         23.370
_diffrn_reflns_theta_min         2.675
_diffrn_ambient_environment      Daphne-7575
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         4050000
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.573
_diffrn_measured_fraction_theta_max 0.573
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -68.00   0.50    5.00    --  -17.77-178.00 -90.00   96
  2  ω    -53.00  26.00   0.50    5.00    --  -17.77  40.00 -12.00  158
  3  ω    -53.00  26.00   0.50    5.00    --  -17.77  40.00 -12.00  158
  4  ω    -32.00  47.00   0.50    5.00    --  -17.77 -26.00   8.00  158
  5  ω    -61.00  16.00   0.50    5.00    --  -17.77  67.00 157.00  154
  6  ω    -27.00  10.00   0.50    5.00    --  -17.77 -19.00-180.00   74
  7  ω      5.00  50.00   0.50    5.00    --  -17.77-114.00  45.00   90
  8  ω      5.00  50.00   0.50    5.00    --  -17.77-114.00-135.00   90
  9  ω    -47.00  32.00   0.50    5.00    --   18.55  26.00 171.00  158
 10  ω     -8.00  69.00   0.50    5.00    --   18.55 -82.00-151.00  154
 11  ω    -47.00  32.00   0.50    5.00    --   18.55  26.00  -8.00  158
 12  ω    -34.00  44.00   0.50    5.00    --   18.55 -13.00   3.00  156
 13  ω    -36.00 -16.00   0.50    5.00    --  -17.77  38.00 150.00   40
 14  ω    -26.00  28.00   0.50    5.00    --  -17.77 -40.00-167.00  108
 15  ω    -56.00   4.00   0.50    5.00    --  -17.77  57.00-180.00  120
 16  ω    -39.00  39.00   0.50    5.00    --  -17.77   0.00   0.00  156
 17  ω     54.00 105.00   0.50    5.00    --   18.55-178.00 -90.00  102
 18  ω      9.00  38.00   0.50    5.00    --   18.55 -77.00  60.00   58
 19  ω     30.00  63.00   0.50    5.00    --   18.55 -99.00  30.00   66
 20  ω     68.00 105.00   0.50    5.00    --   18.55 178.00  90.00   74
 21  ω    -43.00  -3.00   0.50    5.00    --   18.55  19.00-150.00   80
 22  ω    -40.00   3.00   0.50    5.00    --   18.55  97.00 -35.00   86
 23  ω    -36.00 -16.00   0.50    5.00    --  -17.77  38.00   0.00   40
 24  ω      9.00  30.00   0.50    5.00    --  -17.77 -77.00-150.00   42
 25  ω     -4.00  18.00   0.50    5.00    --   18.55 -57.00-120.00   44
 26  ω    -30.00  -9.00   0.50    5.00    --   18.55  77.00 150.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0557790000
_diffrn_orient_matrix_UB_12      0.0020844000
_diffrn_orient_matrix_UB_13      0.0312044000
_diffrn_orient_matrix_UB_21      -0.0518477000
_diffrn_orient_matrix_UB_22      -0.0905278000
_diffrn_orient_matrix_UB_23      -0.0229381000
_diffrn_orient_matrix_UB_31      0.0338312000
_diffrn_orient_matrix_UB_32      -0.1346496000
_diffrn_orient_matrix_UB_33      0.0159752000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          
;
Because this is a high pressure dataset, the resolution of the 
data were limited to 0.90 angstroms during reduction. The opening 
angle of the DAC was defined to be 37 degrees during reduction. During 
refinalisation, an Rint frame filter of 0.4 was applied.
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                296
_reflns_number_total             304
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.415
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.388
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         304
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.1030
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1476P)²+27.4375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2647
_refine_ls_wR_factor_ref         0.2661
_refine_special_details          
;
The structure was solved by importing a reference model that was collected
inside of the DAC at the previous pressure point. All atoms were refined 
using anisotropic displacement parameters. A global rigid bond restraint 
was applied to the model.
;
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.6204(5) 0.750000 0.3631(3) 0.0628(18) Uani 1 2 d S T P . .
Rb1 Rb 0.7507(6) 0.250000 0.5381(3) 0.0557(18) Uani 1 2 d S T P . .
Rb2 Rb 0.4474(6) 0.250000 0.2055(3) 0.0528(17) Uani 1 2 d S T P . .
Cl1 Cl 0.8886(15) 0.750000 0.4296(9) 0.058(4) Uani 1 2 d S T P . .
Cl2 Cl 0.4938(17) 0.250000 0.4012(8) 0.055(3) Uani 1 2 d S T P . .
Cl3 Cl 0.7178(15) 0.750000 0.2214(8) 0.054(3) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Rb1 3.578(7) 5_666 ?
Ag1 Rb1 3.844(6) . ?
Ag1 Rb1 3.844(6) 1_565 ?
Ag1 Rb2 3.750(6) 1_565 ?
Ag1 Rb2 3.727(5) 6_656 ?
Ag1 Rb2 3.727(5) 6_666 ?
Ag1 Rb2 3.750(6) . ?
Ag1 Cl1 2.548(15) . ?
Ag1 Cl2 2.518(7) . ?
Ag1 Cl2 2.518(7) 1_565 ?
Ag1 Cl3 2.539(14) . ?
Rb1 Rb1 4.3658(4) 1_565 ?
Rb1 Rb1 4.3658(4) 1_545 ?
Rb1 Cl1 3.086(11) 1_545 ?
Rb1 Cl1 3.123(14) 5_766 ?
Rb1 Cl1 3.086(11) . ?
Rb1 Cl2 3.189(11) 5_666 ?
Rb1 Cl2 3.189(11) 5_656 ?
Rb1 Cl2 3.189(15) . ?
Rb1 Cl3 3.114(14) 2_665 ?
Rb2 Rb2 4.3658(4) 1_565 ?
Rb2 Cl1 3.201(12) 6_556 ?
Rb2 Cl1 3.201(12) 6_546 ?
Rb2 Cl2 3.336(15) . ?
Rb2 Cl3 3.186(10) . ?
Rb2 Cl3 3.186(10) 1_545 ?
Rb2 Cl3 3.182(10) 6_546 ?
Rb2 Cl3 3.182(10) 6_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rb1 Ag1 Rb1 84.01(15) 5_666 1_565 ?
Rb1 Ag1 Rb1 84.01(15) 5_666 . ?
Rb1 Ag1 Rb1 69.21(13) 1_565 . ?
Rb1 Ag1 Rb2 89.14(14) 5_666 . ?
Rb1 Ag1 Rb2 143.81(7) 5_666 6_666 ?
Rb1 Ag1 Rb2 143.81(7) 5_666 6_656 ?
Rb1 Ag1 Rb2 89.14(14) 5_666 1_565 ?
Rb2 Ag1 Rb1 72.02(12) 6_656 . ?
Rb2 Ag1 Rb1 109.36(7) 1_565 1_565 ?
Rb2 Ag1 Rb1 109.36(7) . . ?
Rb2 Ag1 Rb1 173.10(18) 1_565 . ?
Rb2 Ag1 Rb1 110.89(15) 6_656 1_565 ?
Rb2 Ag1 Rb1 173.10(18) . 1_565 ?
Rb2 Ag1 Rb1 72.02(12) 6_666 1_565 ?
Rb2 Ag1 Rb1 110.89(15) 6_666 . ?
Rb2 Ag1 Rb2 71.71(12) 6_666 6_656 ?
Rb2 Ag1 Rb2 74.41(8) 6_656 . ?
Rb2 Ag1 Rb2 114.41(14) 6_656 1_565 ?
Rb2 Ag1 Rb2 114.41(14) 6_666 . ?
Rb2 Ag1 Rb2 74.41(8) 6_666 1_565 ?
Rb2 Ag1 Rb2 71.20(13) 1_565 . ?
Cl1 Ag1 Rb1 125.9(4) . 5_666 ?
Cl1 Ag1 Rb1 53.2(3) . . ?
Cl1 Ag1 Rb1 53.2(3) . 1_565 ?
Cl1 Ag1 Rb2 57.7(3) . 6_666 ?
Cl1 Ag1 Rb2 131.8(3) . . ?
Cl1 Ag1 Rb2 57.7(3) . 6_656 ?
Cl1 Ag1 Rb2 131.8(3) . 1_565 ?
Cl2 Ag1 Rb1 114.8(4) 1_565 . ?
Cl2 Ag1 Rb1 55.6(3) 1_565 1_565 ?
Cl2 Ag1 Rb1 60.1(3) 1_565 5_666 ?
Cl2 Ag1 Rb1 60.1(3) . 5_666 ?
Cl2 Ag1 Rb1 55.6(3) . . ?
Cl2 Ag1 Rb1 114.8(4) . 1_565 ?
Cl2 Ag1 Rb2 121.2(4) . 1_565 ?
Cl2 Ag1 Rb2 83.8(3) . 6_656 ?
Cl2 Ag1 Rb2 60.6(3) 1_565 1_565 ?
Cl2 Ag1 Rb2 155.2(3) 1_565 6_656 ?
Cl2 Ag1 Rb2 83.8(3) 1_565 6_666 ?
Cl2 Ag1 Rb2 155.2(3) . 6_666 ?
Cl2 Ag1 Rb2 60.6(3) . . ?
Cl2 Ag1 Rb2 121.2(4) 1_565 . ?
Cl2 Ag1 Cl1 105.8(4) 1_565 . ?
Cl2 Ag1 Cl1 105.8(4) . . ?
Cl2 Ag1 Cl2 120.2(6) . 1_565 ?
Cl2 Ag1 Cl3 112.4(4) 1_565 . ?
Cl2 Ag1 Cl3 112.4(4) . . ?
Cl3 Ag1 Rb1 137.0(4) . 5_666 ?
Cl3 Ag1 Rb1 129.3(2) . . ?
Cl3 Ag1 Rb1 129.3(2) . 1_565 ?
Cl3 Ag1 Rb2 57.1(2) . 1_565 ?
Cl3 Ag1 Rb2 57.1(2) . . ?
Cl3 Ag1 Rb2 57.4(2) . 6_656 ?
Cl3 Ag1 Rb2 57.4(2) . 6_666 ?
Cl3 Ag1 Cl1 97.1(5) . . ?
Ag1 Rb1 Ag1 69.21(13) 1_545 . ?
Ag1 Rb1 Ag1 95.99(15) 5_666 . ?
Ag1 Rb1 Ag1 95.99(15) 5_666 1_545 ?
Ag1 Rb1 Rb1 90.000(1) 5_666 1_545 ?
Ag1 Rb1 Rb1 55.40(6) . 1_565 ?
Ag1 Rb1 Rb1 90.0 5_666 1_565 ?
Ag1 Rb1 Rb1 55.40(6) 1_545 1_545 ?
Ag1 Rb1 Rb1 124.60(6) . 1_545 ?
Ag1 Rb1 Rb1 124.60(6) 1_545 1_565 ?
Rb1 Rb1 Rb1 180.0 1_565 1_545 ?
Cl1 Rb1 Ag1 41.4(3) 1_545 1_545 ?
Cl1 Rb1 Ag1 114.8(3) 5_766 1_545 ?
Cl1 Rb1 Ag1 93.0(3) 1_545 . ?
Cl1 Rb1 Ag1 142.1(3) 5_766 5_666 ?
Cl1 Rb1 Ag1 127.9(2) . 5_666 ?
Cl1 Rb1 Ag1 41.4(3) . . ?
Cl1 Rb1 Ag1 127.9(2) 1_545 5_666 ?
Cl1 Rb1 Ag1 114.8(3) 5_766 . ?
Cl1 Rb1 Ag1 93.0(3) . 1_545 ?
Cl1 Rb1 Rb1 90.000(1) 5_766 1_565 ?
Cl1 Rb1 Rb1 135.0(2) . 1_545 ?
Cl1 Rb1 Rb1 135.0(2) 1_545 1_565 ?
Cl1 Rb1 Rb1 45.0(2) . 1_565 ?
Cl1 Rb1 Rb1 90.000(1) 5_766 1_545 ?
Cl1 Rb1 Rb1 45.0(2) 1_545 1_545 ?
Cl1 Rb1 Cl1 74.3(4) 1_545 5_766 ?
Cl1 Rb1 Cl1 74.3(4) . 5_766 ?
Cl1 Rb1 Cl1 90.1(4) 1_545 . ?
Cl1 Rb1 Cl2 143.4(4) 5_766 . ?
Cl1 Rb1 Cl2 80.1(3) 1_545 . ?
Cl1 Rb1 Cl2 126.0(3) 5_766 5_666 ?
Cl1 Rb1 Cl2 87.5(3) 1_545 5_656 ?
Cl1 Rb1 Cl2 126.0(3) 5_766 5_656 ?
Cl1 Rb1 Cl2 80.1(3) . . ?
Cl1 Rb1 Cl2 157.7(4) . 5_656 ?
Cl1 Rb1 Cl2 87.5(3) . 5_666 ?
Cl1 Rb1 Cl2 157.7(4) 1_545 5_666 ?
Cl1 Rb1 Cl3 124.1(3) 1_545 2_665 ?
Cl1 Rb1 Cl3 124.1(3) . 2_665 ?
Cl2 Rb1 Ag1 40.64(14) . . ?
Cl2 Rb1 Ag1 43.2(2) 5_666 5_666 ?
Cl2 Rb1 Ag1 43.23(19) 5_656 5_666 ?
Cl2 Rb1 Ag1 70.8(3) 5_666 . ?
Cl2 Rb1 Ag1 116.6(3) 5_666 1_545 ?
Cl2 Rb1 Ag1 74.5(3) . 5_666 ?
Cl2 Rb1 Ag1 70.8(3) 5_656 1_545 ?
Cl2 Rb1 Ag1 40.64(14) . 1_545 ?
Cl2 Rb1 Ag1 116.6(3) 5_656 . ?
Cl2 Rb1 Rb1 46.80(19) 5_656 1_545 ?
Cl2 Rb1 Rb1 133.21(19) 5_666 1_545 ?
Cl2 Rb1 Rb1 46.80(19) 5_666 1_565 ?
Cl2 Rb1 Rb1 90.000(1) . 1_565 ?
Cl2 Rb1 Rb1 133.21(19) 5_656 1_565 ?
Cl2 Rb1 Rb1 90.000(1) . 1_545 ?
Cl2 Rb1 Cl2 77.6(4) 5_656 . ?
Cl2 Rb1 Cl2 77.6(4) 5_666 . ?
Cl2 Rb1 Cl2 86.4(4) 5_656 5_666 ?
Cl3 Rb1 Ag1 67.1(3) 2_665 5_666 ?
Cl3 Rb1 Ag1 142.44(12) 2_665 . ?
Cl3 Rb1 Ag1 142.43(12) 2_665 1_545 ?
Cl3 Rb1 Rb1 90.000(1) 2_665 1_565 ?
Cl3 Rb1 Rb1 90.000(1) 2_665 1_545 ?
Cl3 Rb1 Cl1 75.0(4) 2_665 5_766 ?
Cl3 Rb1 Cl2 74.6(3) 2_665 5_656 ?
Cl3 Rb1 Cl2 74.6(3) 2_665 5_666 ?
Cl3 Rb1 Cl2 141.6(4) 2_665 . ?
Ag1 Rb2 Ag1 71.71(12) 6_546 6_556 ?
Ag1 Rb2 Ag1 71.20(13) . 1_545 ?
Ag1 Rb2 Ag1 148.98(18) 6_546 . ?
Ag1 Rb2 Ag1 100.08(9) 6_546 1_545 ?
Ag1 Rb2 Ag1 100.08(9) 6_556 . ?
Ag1 Rb2 Ag1 148.98(18) 6_556 1_545 ?
Ag1 Rb2 Rb2 54.40(6) . 1_565 ?
Ag1 Rb2 Rb2 125.86(6) 6_546 1_565 ?
Ag1 Rb2 Rb2 125.60(6) 1_545 1_565 ?
Ag1 Rb2 Rb2 54.14(6) 6_556 1_565 ?
Cl1 Rb2 Ag1 93.4(3) 6_546 6_556 ?
Cl1 Rb2 Ag1 165.3(3) 6_546 . ?
Cl1 Rb2 Ag1 100.0(2) 6_546 1_545 ?
Cl1 Rb2 Ag1 100.0(2) 6_556 . ?
Cl1 Rb2 Ag1 42.3(3) 6_556 6_556 ?
Cl1 Rb2 Ag1 165.3(3) 6_556 1_545 ?
Cl1 Rb2 Ag1 42.3(3) 6_546 6_546 ?
Cl1 Rb2 Ag1 93.4(3) 6_556 6_546 ?
Cl1 Rb2 Rb2 47.0(2) 6_556 1_565 ?
Cl1 Rb2 Rb2 133.0(2) 6_546 1_565 ?
Cl1 Rb2 Cl1 86.0(4) 6_546 6_556 ?
Cl1 Rb2 Cl2 136.7(2) 6_546 . ?
Cl1 Rb2 Cl2 136.7(2) 6_556 . ?
Cl2 Rb2 Ag1 41.12(13) . . ?
Cl2 Rb2 Ag1 41.12(13) . 1_545 ?
Cl2 Rb2 Ag1 113.5(2) . 6_546 ?
Cl2 Rb2 Ag1 113.5(2) . 6_556 ?
Cl2 Rb2 Rb2 90.0 . 1_565 ?
Cl3 Rb2 Ag1 64.3(2) 6_546 1_545 ?
Cl3 Rb2 Ag1 42.2(3) 6_546 6_546 ?
Cl3 Rb2 Ag1 165.7(3) . 6_546 ?
Cl3 Rb2 Ag1 42.0(2) 1_545 1_545 ?
Cl3 Rb2 Ag1 165.7(3) 1_545 6_556 ?
Cl3 Rb2 Ag1 99.57(17) 1_545 6_546 ?
Cl3 Rb2 Ag1 99.57(17) . 6_556 ?
Cl3 Rb2 Ag1 93.6(2) 6_546 6_556 ?
Cl3 Rb2 Ag1 111.4(3) 6_556 1_545 ?
Cl3 Rb2 Ag1 93.1(2) 1_545 . ?
Cl3 Rb2 Ag1 42.2(3) 6_556 6_556 ?
Cl3 Rb2 Ag1 64.3(2) 6_556 . ?
Cl3 Rb2 Ag1 93.6(2) 6_556 6_546 ?
Cl3 Rb2 Ag1 93.1(2) . 1_545 ?
Cl3 Rb2 Ag1 111.4(3) 6_546 . ?
Cl3 Rb2 Ag1 42.0(2) . . ?
Cl3 Rb2 Rb2 133.31(17) 6_546 1_565 ?
Cl3 Rb2 Rb2 46.69(17) 6_556 1_565 ?
Cl3 Rb2 Rb2 46.75(17) . 1_565 ?
Cl3 Rb2 Rb2 133.25(17) 1_545 1_565 ?
Cl3 Rb2 Cl1 129.9(4) 1_545 6_556 ?
Cl3 Rb2 Cl1 72.9(3) 1_545 6_546 ?
Cl3 Rb2 Cl1 130.5(4) 6_546 6_556 ?
Cl3 Rb2 Cl1 73.4(3) 6_556 6_556 ?
Cl3 Rb2 Cl1 130.5(4) 6_556 6_546 ?
Cl3 Rb2 Cl1 72.9(3) . 6_556 ?
Cl3 Rb2 Cl1 129.9(4) . 6_546 ?
Cl3 Rb2 Cl1 73.4(3) 6_546 6_546 ?
Cl3 Rb2 Cl2 80.2(3) . . ?
Cl3 Rb2 Cl2 80.2(3) 1_545 . ?
Cl3 Rb2 Cl2 71.7(3) 6_556 . ?
Cl3 Rb2 Cl2 71.7(3) 6_546 . ?
Cl3 Rb2 Cl3 86.68(9) 6_546 1_545 ?
Cl3 Rb2 Cl3 86.5(3) 1_545 . ?
Cl3 Rb2 Cl3 86.68(9) 6_556 . ?
Cl3 Rb2 Cl3 151.9(2) 6_556 1_545 ?
Cl3 Rb2 Cl3 86.6(3) 6_546 6_556 ?
Cl3 Rb2 Cl3 151.9(2) 6_546 . ?
Ag1 Cl1 Rb1 163.9(6) . 5_766 ?
Ag1 Cl1 Rb1 85.5(3) . 1_565 ?
Ag1 Cl1 Rb1 85.5(3) . . ?
Ag1 Cl1 Rb2 79.9(4) . 6_656 ?
Ag1 Cl1 Rb2 79.9(4) . 6_666 ?
Rb1 Cl1 Rb1 105.7(4) 1_565 5_766 ?
Rb1 Cl1 Rb1 105.7(4) . 5_766 ?
Rb1 Cl1 Rb1 90.1(4) 1_565 . ?
Rb1 Cl1 Rb2 165.4(5) 1_565 6_656 ?
Rb1 Cl1 Rb2 88.3(3) 5_766 6_656 ?
Rb1 Cl1 Rb2 90.15(12) . 6_656 ?
Rb1 Cl1 Rb2 165.4(5) . 6_666 ?
Rb1 Cl1 Rb2 88.3(3) 5_766 6_666 ?
Rb1 Cl1 Rb2 90.15(12) 1_565 6_666 ?
Rb2 Cl1 Rb2 86.0(4) 6_656 6_666 ?
Ag1 Cl2 Ag1 120.2(6) 1_545 . ?
Ag1 Cl2 Rb1 162.9(5) 1_545 5_666 ?
Ag1 Cl2 Rb1 162.9(5) . 5_656 ?
Ag1 Cl2 Rb1 76.64(14) . 5_666 ?
Ag1 Cl2 Rb1 83.8(4) 1_545 . ?
Ag1 Cl2 Rb1 83.8(4) . . ?
Ag1 Cl2 Rb1 76.64(14) 1_545 5_656 ?
Ag1 Cl2 Rb2 78.3(4) . . ?
Ag1 Cl2 Rb2 78.3(4) 1_545 . ?
Rb1 Cl2 Rb1 102.4(4) 5_666 . ?
Rb1 Cl2 Rb1 86.4(4) 5_656 5_666 ?
Rb1 Cl2 Rb1 102.4(4) 5_656 . ?
Rb1 Cl2 Rb2 143.4(5) . . ?
Rb1 Cl2 Rb2 104.0(3) 5_656 . ?
Rb1 Cl2 Rb2 104.0(3) 5_666 . ?
Ag1 Cl3 Rb1 165.8(5) . 2_664 ?
Ag1 Cl3 Rb2 81.0(3) . . ?
Ag1 Cl3 Rb2 80.4(3) . 6_656 ?
Ag1 Cl3 Rb2 81.0(3) . 1_565 ?
Ag1 Cl3 Rb2 80.4(3) . 6_666 ?
Rb1 Cl3 Rb2 109.5(3) 2_664 6_666 ?
Rb1 Cl3 Rb2 88.7(3) 2_664 1_565 ?
Rb1 Cl3 Rb2 88.7(3) 2_664 . ?
Rb1 Cl3 Rb2 109.5(3) 2_664 6_656 ?
Rb2 Cl3 Rb2 86.6(3) 6_666 6_656 ?
Rb2 Cl3 Rb2 161.4(5) 6_666 . ?
Rb2 Cl3 Rb2 86.5(3) 1_565 . ?
Rb2 Cl3 Rb2 90.45(9) 6_666 1_565 ?
Rb2 Cl3 Rb2 161.4(5) 6_656 1_565 ?
Rb2 Cl3 Rb2 90.45(9) 6_656 . ?

loop_
_axis.id
_axis.system
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source abstract . source . . . 0.99999992 0.00000000 -0.00038868
omega abstract rotation goniometer -1 . -0.25809000 0.00000000 0.00000000
1.00000000
kappa abstract rotation goniometer -1 omega 0.71076000 -0.76528844 0.00000000
0.64368750
phi abstract rotation goniometer -1 kappa . -0.00001047 0.00000000 1.00000000
theta abstract rotation goniometer -1 . 0.00250000 0.00000000 0.00000000
1.00000000
matrixX abstract general general . phi . 1.00000000 0.00000000 0.00000000
matrixY abstract general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ abstract general general . phi . 0.00000000 0.00000000 1.00000000
dacX abstract translation general . phi . 0.00000000 1.00000000 0.00000000
dacY abstract translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ abstract translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_exptl_crystal_mounting_method 
;
The crystal was loaded into a diamond anvil cell alongside a ruby sphere, using
Daphne-7575 as the pressure transmitting medium. The collection was conducted 
at 293 K at 4.05 GPa.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.232
_oxdiff_exptl_absorpt_empirical_full_min 0.520
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2025ncs0217_02
_database_code_depnum_ccdc_archive 'CCDC 2498642'
loop_
_audit_author_name
_audit_author_address
'Alexandra Longcake'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_PLAT029_2025ncs0217_02      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.615 Why?  
RESPONSE: The collection was conducted inside a Diamond Anvil Cell (DAC) at 
0.69(5) GPa. The DAC has an opening angle of ca. 40 degrees, which limits the 
access to reciprocal space. The data were truncated to 0.85 during reduction
due to the limited resolution obtained for the sample inside the DAC.
;
_vrf_PLAT911_2025ncs0217_02      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.589        122 Report
RESPONSE: The collection was conducted inside a Diamond Anvil Cell (DAC) at 
0.69(5) GPa. The DAC has an opening angle of ca. 40 degrees, which limits the 
access to reciprocal space. The data were truncated to 0.85 during reduction
due to the limited resolution obtained for the sample inside the DAC.
;
# end Validation Reply Form
#==============================================================================
_audit_creation_date             2025-04-24
_audit_creation_method           
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         '0.5(Ag2 Br6 Rb4)'
_chemical_formula_sum            'Ag Br3 Rb2'
_chemical_formula_weight         518.54
_chemical_melting_point          .
_chemical_oxdiff_formula         Rb2AgBr3
_chemical_oxdiff_usercomment     'clear block, Daphne-7575, ruby=694.46nm'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.456(2)
_cell_length_b                   4.6018(3)
_cell_length_c                   18.4473(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     802.74(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3249
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       690000
_cell_measurement_theta_max      24.7000
_cell_measurement_theta_min      3.0760
_shelx_estimated_absorpt_T_max   0.473
_shelx_estimated_absorpt_T_min   0.115
_exptl_absorpt_coefficient_mu    29.379
_exptl_absorpt_correction_T_max  0.00661
_exptl_absorpt_correction_T_min  0.00083
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.104a (Rigaku Oxford Diffraction, 2025)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.291
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.615
_diffrn_reflns_Laue_measured_fraction_max 0.615
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5913
_diffrn_reflns_point_group_measured_fraction_full 0.615
_diffrn_reflns_point_group_measured_fraction_max 0.615
_diffrn_reflns_theta_full        24.753
_diffrn_reflns_theta_max         24.753
_diffrn_reflns_theta_min         2.208
_diffrn_ambient_environment      Daphne-7575
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         690000
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.615
_diffrn_measured_fraction_theta_max 0.615
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  43.00   0.50   15.00    --   17.46  48.00 136.00  126
  2  ω      2.00  27.00   0.50   15.00    --   17.46 -48.00 -11.00   50
  3  ω    -30.00  43.00   0.50   15.00    --  -18.48  48.00 136.00  146
  4  ω      9.00  65.00   0.50   15.00    --   17.46 -77.00-150.00  112
  5  ω    -39.00   9.00   0.50   15.00    --   17.46   0.00-150.00   96
  6  ω    -31.00  -9.00   0.50   15.00    --   17.46  77.00 150.00   44
  7  ω     68.00 104.00   0.50   15.00    --   17.46 178.00  90.00   72
  8  ω    -28.00  26.00   0.50   15.00    --   17.46  40.00 -12.00  108
  9  ω      9.00  38.00   0.50   15.00    --   17.46 -77.00  30.00   58
 10  ω   -117.00 -68.00   0.50   15.00    --  -18.48-178.00 -90.00   98
 11  ω    -26.00  28.00   0.50   15.00    --  -18.48 -40.00-167.00  108
 12  ω      9.00  30.00   0.50   15.00    --  -18.48 -77.00  30.00   42
 13  ω    -16.00  25.00   0.50   15.00    --  -18.48 -67.00-157.00   82
 14  ω    -16.00  25.00   0.50   15.00    --  -18.48 -67.00  23.00   82
 15  ω      5.00  49.00   0.50   15.00    --  -18.48-114.00-135.00   88
 16  ω    -60.00  16.00   0.50   15.00    --  -18.48  38.00-180.00  152
 17  ω    -39.00  39.00   0.50   15.00    --  -18.48   0.00   0.00  156
 18  ω    -84.00 -26.00   0.50   15.00    --  -18.48 114.00 135.00  116
 19  ω     30.00  63.00   0.50   15.00    --   17.46 -99.00  30.00   66
 20  ω    -57.00   4.00   0.50   15.00    --  -18.48  57.00-180.00  122
 21  ω    -27.00  10.00   0.50   15.00    --  -18.48 -19.00-180.00   74
 22  ω    -36.00 -16.00   0.50   15.00    --  -18.48  38.00   0.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0684099000
_diffrn_orient_matrix_UB_12      0.0479296000
_diffrn_orient_matrix_UB_13      -0.0102720000
_diffrn_orient_matrix_UB_21      -0.0306647000
_diffrn_orient_matrix_UB_22      0.1151539000
_diffrn_orient_matrix_UB_23      -0.0201536000
_diffrn_orient_matrix_UB_31      0.0027570000
_diffrn_orient_matrix_UB_32      0.0905173000
_diffrn_orient_matrix_UB_33      0.0310900000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          
;
Because this is a high pressure dataset, the resolution of the 
data were limited to 0.85 angstroms during reduction. The opening 
angle of the DAC was defined to be 37 degrees during reduction. During 
refinalisation, an Rint frame filter of 0.4 was applied.
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                441
_reflns_number_total             484
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.104a 64-bit (release 03-04-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.437
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         484
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.1135
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1316P)²+51.2704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2742
_refine_ls_wR_factor_ref         0.2789
_refine_special_details          
;
The structure was solved by importing a reference model that was collected
at the previous pressure point inside the DAC at 293 K. All atoms were 
refined using anisotropic displacement parameters. A global rigid bond 
restraint was applied to the model.
;
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.3713(7) 0.750000 0.3660(2) 0.067(2) Uani 1 2 d S T P . .
Rb1 Rb 0.2467(9) 0.250000 0.5421(2) 0.060(2) Uani 1 2 d S T P . .
Rb2 Rb 0.0730(9) 0.250000 0.2890(2) 0.061(2) Uani 1 2 d S T P . .
Br1 Br 0.5051(8) 0.250000 0.4012(3) 0.059(3) Uani 1 2 d S T P . .
Br2 Br 0.1159(8) 0.750000 0.4283(2) 0.059(3) Uani 1 2 d S T P . .
Br3 Br 0.3068(9) 0.750000 0.2240(2) 0.061(3) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Rb1 4.152(6) 1_565 ?
Ag1 Rb1 4.152(6) . ?
Ag1 Rb1 3.990(10) 5_666 ?
Ag1 Rb2 4.136(6) 6_666 ?
Ag1 Rb2 3.907(8) 1_565 ?
Ag1 Rb2 3.907(8) . ?
Ag1 Rb2 4.136(6) 6_656 ?
Ag1 Br1 2.705(5) 1_565 ?
Ag1 Br1 2.705(5) . ?
Ag1 Br2 2.674(10) . ?
Ag1 Br3 2.689(6) . ?
Rb1 Rb1 4.6018(3) 1_545 ?
Rb1 Rb1 4.6018(3) 1_565 ?
Rb1 Br1 3.449(8) 5_656 ?
Rb1 Br1 3.449(8) 5_666 ?
Rb1 Br1 3.566(9) . ?
Rb1 Br2 3.472(11) 5_566 ?
Rb1 Br2 3.352(6) . ?
Rb1 Br2 3.352(6) 1_545 ?
Rb1 Br3 3.393(6) 2_565 ?
Rb2 Rb2 4.6018(3) 1_565 ?
Rb2 Br1 3.568(7) 6_556 ?
Rb2 Br2 3.472(5) 1_545 ?
Rb2 Br2 3.472(5) . ?
Rb2 Br3 3.419(9) 6_546 ?
Rb2 Br3 3.409(8) . ?
Rb2 Br3 3.419(9) 6_556 ?
Rb2 Br3 3.409(8) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rb1 Ag1 Rb1 67.31(10) . 1_565 ?
Rb1 Ag1 Rb1 85.66(17) 5_666 1_565 ?
Rb1 Ag1 Rb1 85.66(17) 5_666 . ?
Rb1 Ag1 Rb2 82.89(17) 5_666 6_666 ?
Rb1 Ag1 Rb2 82.89(17) 5_666 6_656 ?
Rb2 Ag1 Rb1 111.32(7) 6_656 . ?
Rb2 Ag1 Rb1 114.0(2) 1_565 . ?
Rb2 Ag1 Rb1 75.72(13) 1_565 1_565 ?
Rb2 Ag1 Rb1 75.71(13) . . ?
Rb2 Ag1 Rb1 143.89(9) . 5_666 ?
Rb2 Ag1 Rb1 143.89(9) 1_565 5_666 ?
Rb2 Ag1 Rb1 168.5(2) 6_666 . ?
Rb2 Ag1 Rb1 114.0(2) . 1_565 ?
Rb2 Ag1 Rb1 111.32(7) 6_666 1_565 ?
Rb2 Ag1 Rb1 168.5(2) 6_656 1_565 ?
Rb2 Ag1 Rb2 75.77(6) 1_565 6_666 ?
Rb2 Ag1 Rb2 114.16(11) 1_565 6_656 ?
Rb2 Ag1 Rb2 72.16(18) 1_565 . ?
Rb2 Ag1 Rb2 75.77(6) . 6_656 ?
Rb2 Ag1 Rb2 67.60(12) 6_656 6_666 ?
Rb2 Ag1 Rb2 114.16(11) . 6_666 ?
Br1 Ag1 Rb1 58.30(18) . 5_666 ?
Br1 Ag1 Rb1 114.57(16) . 1_565 ?
Br1 Ag1 Rb1 58.20(17) 1_565 1_565 ?
Br1 Ag1 Rb1 58.30(18) 1_565 5_666 ?
Br1 Ag1 Rb1 58.20(17) . . ?
Br1 Ag1 Rb1 114.57(16) 1_565 . ?
Br1 Ag1 Rb2 115.1(3) . 6_666 ?
Br1 Ag1 Rb2 157.8(2) . 1_565 ?
Br1 Ag1 Rb2 157.8(2) 1_565 . ?
Br1 Ag1 Rb2 115.1(3) 1_565 6_656 ?
Br1 Ag1 Rb2 85.64(16) 1_565 1_565 ?
Br1 Ag1 Rb2 85.64(16) . . ?
Br1 Ag1 Rb2 58.49(14) 1_565 6_666 ?
Br1 Ag1 Rb2 58.49(14) . 6_656 ?
Br1 Ag1 Br1 116.6(4) . 1_565 ?
Br2 Ag1 Rb1 129.42(19) . 5_666 ?
Br2 Ag1 Rb1 53.68(15) . . ?
Br2 Ag1 Rb1 53.68(15) . 1_565 ?
Br2 Ag1 Rb2 135.51(17) . 6_656 ?
Br2 Ag1 Rb2 60.28(16) . . ?
Br2 Ag1 Rb2 60.28(16) . 1_565 ?
Br2 Ag1 Rb2 135.51(17) . 6_666 ?
Br2 Ag1 Br1 108.6(2) . 1_565 ?
Br2 Ag1 Br1 108.6(2) . . ?
Br2 Ag1 Br3 102.3(3) . . ?
Br3 Ag1 Rb1 134.3(2) . . ?
Br3 Ag1 Rb1 134.3(2) . 1_565 ?
Br3 Ag1 Rb1 128.3(3) . 5_666 ?
Br3 Ag1 Rb2 58.82(17) . . ?
Br3 Ag1 Rb2 55.35(17) . 6_666 ?
Br3 Ag1 Rb2 55.35(17) . 6_656 ?
Br3 Ag1 Rb2 58.82(17) . 1_565 ?
Br3 Ag1 Br1 109.89(16) . . ?
Br3 Ag1 Br1 109.89(16) . 1_565 ?
Ag1 Rb1 Ag1 94.34(17) 5_666 1_545 ?
Ag1 Rb1 Ag1 67.31(10) . 1_545 ?
Ag1 Rb1 Ag1 94.34(17) 5_666 . ?
Ag1 Rb1 Rb1 123.65(5) 1_545 1_565 ?
Ag1 Rb1 Rb1 123.65(5) . 1_545 ?
Ag1 Rb1 Rb1 90.0 5_666 1_545 ?
Ag1 Rb1 Rb1 56.35(5) . 1_565 ?
Ag1 Rb1 Rb1 56.35(5) 1_545 1_545 ?
Ag1 Rb1 Rb1 90.000(1) 5_666 1_565 ?
Rb1 Rb1 Rb1 180.0 1_545 1_565 ?
Br1 Rb1 Ag1 41.86(12) 5_666 5_666 ?
Br1 Rb1 Ag1 71.9(2) . 5_666 ?
Br1 Rb1 Ag1 114.4(2) 5_656 . ?
Br1 Rb1 Ag1 114.4(2) 5_666 1_545 ?
Br1 Rb1 Ag1 70.99(14) 5_666 . ?
Br1 Rb1 Ag1 70.99(14) 5_656 1_545 ?
Br1 Rb1 Ag1 41.86(12) 5_656 5_666 ?
Br1 Rb1 Ag1 40.14(10) . 1_545 ?
Br1 Rb1 Ag1 40.14(10) . . ?
Br1 Rb1 Rb1 131.85(12) 5_666 1_545 ?
Br1 Rb1 Rb1 90.000(1) . 1_565 ?
Br1 Rb1 Rb1 131.85(12) 5_656 1_565 ?
Br1 Rb1 Rb1 90.000(1) . 1_545 ?
Br1 Rb1 Rb1 48.15(12) 5_666 1_565 ?
Br1 Rb1 Rb1 48.15(12) 5_656 1_545 ?
Br1 Rb1 Br1 75.80(18) 5_666 . ?
Br1 Rb1 Br1 75.80(18) 5_656 . ?
Br1 Rb1 Br1 83.7(2) 5_666 5_656 ?
Br1 Rb1 Br2 128.64(16) 5_666 5_566 ?
Br1 Rb1 Br2 128.64(16) 5_656 5_566 ?
Br2 Rb1 Ag1 126.90(19) . 5_666 ?
Br2 Rb1 Ag1 89.70(13) . 1_545 ?
Br2 Rb1 Ag1 113.79(18) 5_566 . ?
Br2 Rb1 Ag1 126.90(19) 1_545 5_666 ?
Br2 Rb1 Ag1 40.00(15) . . ?
Br2 Rb1 Ag1 113.79(18) 5_566 1_545 ?
Br2 Rb1 Ag1 89.70(13) 1_545 . ?
Br2 Rb1 Ag1 145.80(16) 5_566 5_666 ?
Br2 Rb1 Ag1 40.00(15) 1_545 1_545 ?
Br2 Rb1 Rb1 90.000(1) 5_566 1_545 ?
Br2 Rb1 Rb1 46.66(9) 1_545 1_545 ?
Br2 Rb1 Rb1 133.34(9) . 1_545 ?
Br2 Rb1 Rb1 46.66(9) . 1_565 ?
Br2 Rb1 Rb1 90.0 5_566 1_565 ?
Br2 Rb1 Rb1 133.34(9) 1_545 1_565 ?
Br2 Rb1 Br1 78.24(16) . . ?
Br2 Rb1 Br1 154.0(3) 1_545 5_666 ?
Br2 Rb1 Br1 89.03(13) 1_545 5_656 ?
Br2 Rb1 Br1 78.24(16) 1_545 . ?
Br2 Rb1 Br1 154.0(3) . 5_656 ?
Br2 Rb1 Br1 89.03(13) . 5_666 ?
Br2 Rb1 Br1 142.3(2) 5_566 . ?
Br2 Rb1 Br2 74.6(2) . 5_566 ?
Br2 Rb1 Br2 86.69(18) . 1_545 ?
Br2 Rb1 Br2 74.6(2) 1_545 5_566 ?
Br2 Rb1 Br3 124.37(19) 1_545 2_565 ?
Br2 Rb1 Br3 124.37(19) . 2_565 ?
Br3 Rb1 Ag1 73.44(19) 2_565 5_666 ?
Br3 Rb1 Ag1 144.70(9) 2_565 1_545 ?
Br3 Rb1 Ag1 144.70(9) 2_565 . ?
Br3 Rb1 Rb1 90.000(1) 2_565 1_565 ?
Br3 Rb1 Rb1 90.000(1) 2_565 1_545 ?
Br3 Rb1 Br1 78.58(17) 2_565 5_666 ?
Br3 Rb1 Br1 78.58(17) 2_565 5_656 ?
Br3 Rb1 Br1 145.4(3) 2_565 . ?
Br3 Rb1 Br2 72.4(2) 2_565 5_566 ?
Ag1 Rb2 Ag1 155.7(2) 1_545 6_556 ?
Ag1 Rb2 Ag1 104.87(7) . 6_556 ?
Ag1 Rb2 Ag1 67.60(12) 6_546 6_556 ?
Ag1 Rb2 Ag1 155.7(2) . 6_546 ?
Ag1 Rb2 Ag1 72.16(17) . 1_545 ?
Ag1 Rb2 Ag1 104.87(7) 1_545 6_546 ?
Ag1 Rb2 Rb2 56.20(6) 6_556 1_565 ?
Ag1 Rb2 Rb2 53.92(9) . 1_565 ?
Ag1 Rb2 Rb2 126.08(9) 1_545 1_565 ?
Ag1 Rb2 Rb2 123.80(6) 6_546 1_565 ?
Br1 Rb2 Ag1 40.27(9) 6_556 6_546 ?
Br1 Rb2 Ag1 119.18(17) 6_556 1_545 ?
Br1 Rb2 Ag1 119.18(17) 6_556 . ?
Br1 Rb2 Ag1 40.27(9) 6_556 6_556 ?
Br1 Rb2 Rb2 90.0 6_556 1_565 ?
Br2 Rb2 Ag1 41.98(15) . . ?
Br2 Rb2 Ag1 159.0(3) . 6_546 ?
Br2 Rb2 Ag1 92.13(18) 1_545 . ?
Br2 Rb2 Ag1 41.98(15) 1_545 1_545 ?
Br2 Rb2 Ag1 159.0(3) 1_545 6_556 ?
Br2 Rb2 Ag1 101.34(10) . 6_556 ?
Br2 Rb2 Ag1 101.34(10) 1_545 6_546 ?
Br2 Rb2 Ag1 92.13(18) . 1_545 ?
Br2 Rb2 Rb2 48.50(7) . 1_565 ?
Br2 Rb2 Rb2 131.51(7) 1_545 1_565 ?
Br2 Rb2 Br1 138.47(7) 1_545 6_556 ?
Br2 Rb2 Br1 138.48(7) . 6_556 ?
Br2 Rb2 Br2 83.01(14) 1_545 . ?
Br3 Rb2 Ag1 93.3(2) . 1_545 ?
Br3 Rb2 Ag1 40.32(11) 6_556 6_556 ?
Br3 Rb2 Ag1 42.46(13) 1_545 1_545 ?
Br3 Rb2 Ag1 162.44(16) 6_546 . ?
Br3 Rb2 Ag1 99.25(11) 6_546 1_545 ?
Br3 Rb2 Ag1 71.36(15) . 6_556 ?
Br3 Rb2 Ag1 162.44(16) 6_556 1_545 ?
Br3 Rb2 Ag1 89.21(19) 6_546 6_556 ?
Br3 Rb2 Ag1 115.55(15) . 6_546 ?
Br3 Rb2 Ag1 99.25(12) 6_556 . ?
Br3 Rb2 Ag1 71.36(15) 1_545 6_546 ?
Br3 Rb2 Ag1 115.55(15) 1_545 6_556 ?
Br3 Rb2 Ag1 40.32(11) 6_546 6_546 ?
Br3 Rb2 Ag1 42.46(13) . . ?
Br3 Rb2 Ag1 93.3(2) 1_545 . ?
Br3 Rb2 Ag1 89.21(19) 6_556 6_546 ?
Br3 Rb2 Rb2 47.54(12) . 1_565 ?
Br3 Rb2 Rb2 132.29(14) 6_546 1_565 ?
Br3 Rb2 Rb2 132.46(12) 1_545 1_565 ?
Br3 Rb2 Rb2 47.71(14) 6_556 1_565 ?
Br3 Rb2 Br1 78.36(16) 6_556 6_556 ?
Br3 Rb2 Br1 76.74(15) 1_545 6_556 ?
Br3 Rb2 Br1 78.36(16) 6_546 6_556 ?
Br3 Rb2 Br1 76.74(15) . 6_556 ?
Br3 Rb2 Br2 129.2(3) 1_545 . ?
Br3 Rb2 Br2 74.77(14) . . ?
Br3 Rb2 Br2 72.06(15) 6_556 . ?
Br3 Rb2 Br2 72.06(15) 6_546 1_545 ?
Br3 Rb2 Br2 129.2(3) . 1_545 ?
Br3 Rb2 Br2 74.77(14) 1_545 1_545 ?
Br3 Rb2 Br2 125.7(2) 6_546 . ?
Br3 Rb2 Br2 125.7(2) 6_556 1_545 ?
Br3 Rb2 Br3 155.10(16) . 6_546 ?
Br3 Rb2 Br3 84.6(3) 6_546 6_556 ?
Br3 Rb2 Br3 155.10(16) 1_545 6_556 ?
Br3 Rb2 Br3 89.92(4) 1_545 6_546 ?
Br3 Rb2 Br3 84.9(2) . 1_545 ?
Br3 Rb2 Br3 89.92(4) . 6_556 ?
Ag1 Br1 Ag1 116.6(4) 1_545 . ?
Ag1 Br1 Rb1 79.84(16) . 5_666 ?
Ag1 Br1 Rb1 81.7(2) . . ?
Ag1 Br1 Rb1 81.7(2) 1_545 . ?
Ag1 Br1 Rb1 79.84(15) 1_545 5_656 ?
Ag1 Br1 Rb1 163.4(3) . 5_656 ?
Ag1 Br1 Rb1 163.4(3) 1_545 5_666 ?
Ag1 Br1 Rb2 81.24(15) . 6_656 ?
Ag1 Br1 Rb2 81.24(15) 1_545 6_656 ?
Rb1 Br1 Rb1 83.7(2) 5_666 5_656 ?
Rb1 Br1 Rb1 104.20(18) 5_656 . ?
Rb1 Br1 Rb1 104.20(18) 5_666 . ?
Rb1 Br1 Rb2 100.10(19) 5_666 6_656 ?
Rb1 Br1 Rb2 100.10(19) 5_656 6_656 ?
Rb1 Br1 Rb2 147.2(3) . 6_656 ?
Ag1 Br2 Rb1 163.6(2) . 5_566 ?
Ag1 Br2 Rb1 86.3(2) . 1_565 ?
Ag1 Br2 Rb1 86.3(2) . . ?
Ag1 Br2 Rb2 77.74(19) . 1_565 ?
Ag1 Br2 Rb2 77.74(19) . . ?
Rb1 Br2 Rb1 105.4(2) 1_565 5_566 ?
Rb1 Br2 Rb1 105.4(2) . 5_566 ?
Rb1 Br2 Rb1 86.69(18) . 1_565 ?
Rb1 Br2 Rb2 164.0(3) . 1_565 ?
Rb1 Br2 Rb2 164.0(3) 1_565 . ?
Rb1 Br2 Rb2 92.97(9) 1_565 1_565 ?
Rb1 Br2 Rb2 92.97(9) . . ?
Rb2 Br2 Rb1 90.1(2) . 5_566 ?
Rb2 Br2 Rb1 90.1(2) 1_565 5_566 ?
Rb2 Br2 Rb2 83.01(14) . 1_565 ?
Ag1 Br3 Rb1 175.5(4) . 2_564 ?
Ag1 Br3 Rb2 84.3(2) . 6_666 ?
Ag1 Br3 Rb2 84.3(2) . 6_656 ?
Ag1 Br3 Rb2 78.72(18) . 1_565 ?
Ag1 Br3 Rb2 78.72(18) . . ?
Rb1 Br3 Rb2 92.32(17) 2_564 6_666 ?
Rb1 Br3 Rb2 92.32(17) 2_564 6_656 ?
Rb1 Br3 Rb2 104.6(2) 2_564 1_565 ?
Rb1 Br3 Rb2 104.6(2) 2_564 . ?
Rb2 Br3 Rb2 92.75(4) . 6_656 ?
Rb2 Br3 Rb2 84.6(3) 6_666 6_656 ?
Rb2 Br3 Rb2 92.75(4) 1_565 6_666 ?
Rb2 Br3 Rb2 163.03(19) 1_565 6_656 ?
Rb2 Br3 Rb2 163.03(19) . 6_666 ?
Rb2 Br3 Rb2 84.9(2) 1_565 . ?

loop_
_axis.id
_axis.system
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source abstract . source . . . 0.99999988 0.00000000 -0.00048363
omega abstract rotation goniometer -1 . -0.74306000 0.00000000 0.00000000
1.00000000
kappa abstract rotation goniometer -1 omega 0.79936000 -0.76523103 0.00000000
0.64375575
phi abstract rotation goniometer -1 kappa . 0.00006510 0.00000000 1.00000000
theta abstract rotation goniometer -1 . 0.87542000 0.00000000 0.00000000
1.00000000
matrixX abstract general general . phi . 1.00000000 0.00000000 0.00000000
matrixY abstract general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ abstract general general . phi . 0.00000000 0.00000000 1.00000000
dacX abstract translation general . phi . 0.00000000 1.00000000 0.00000000
dacY abstract translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ abstract translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_exptl_crystal_mounting_method 
;
The crystal was loaded into a diamond anvil cell alongside a ruby sphere, using
Daphne-7575 as the pressure transmitting medium. The collection was conducted 
at 293 K at 0.7 GPa.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.623
_oxdiff_exptl_absorpt_empirical_full_min 0.419
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2025ncs0217_01
_database_code_depnum_ccdc_archive 'CCDC 2498646'
loop_
_audit_author_name
_audit_author_address
'Alexandra Longcake'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_PLAT029_2025ncs0217_01      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.618 Why?  
RESPONSE: The collection was conducted inside a Diamond Anvil Cell (DAC) at 
101 kPa. The DAC has an opening angle of ca. 40 degrees, which limits the 
access to reciprocal space. The data were truncated to 0.85 during reduction
due to the limited resolution obtained for the sample inside the DAC. 
;
_vrf_PLAT911_2025ncs0217_01      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595        114 Report
RESPONSE: The collection was conducted inside a Diamond Anvil Cell (DAC) at 
101 kPa. The DAC has an opening angle of ca. 40 degrees, which limits the 
access to reciprocal space. The data were truncated to 0.85 during reduction
due to the limited resolution obtained for the sample inside the DAC.
;
# end Validation Reply Form
#==============================================================================
_audit_creation_date             2025-04-10
_audit_creation_method           
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         '0.5(Ag2 Br6 Rb4)'
_chemical_formula_sum            'Ag Br3 Rb2'
_chemical_formula_weight         518.54
_chemical_melting_point          .
_chemical_oxdiff_formula         Rb2AgBr3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.5907(14)
_cell_length_b                   4.65358(17)
_cell_length_c                   18.6983(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     834.52(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3519
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       101
_cell_measurement_theta_max      24.9670
_cell_measurement_theta_min      3.0310
_shelx_estimated_absorpt_T_max   0.484
_shelx_estimated_absorpt_T_min   0.120
_exptl_absorpt_coefficient_mu    28.261
_exptl_absorpt_correction_T_max  0.00848
_exptl_absorpt_correction_T_min  0.00134
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.104a (Rigaku Oxford Diffraction, 2025)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.127
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.618
_diffrn_reflns_Laue_measured_fraction_max 0.618
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6685
_diffrn_reflns_point_group_measured_fraction_full 0.618
_diffrn_reflns_point_group_measured_fraction_max 0.618
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         2.178
_diffrn_ambient_environment      Daphne-7575
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         101
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.618
_diffrn_measured_fraction_theta_max 0.618
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  53.00   0.50   10.00    --   17.46 -60.00  -1.00  104
  2  ω    -22.00  33.00   0.50   10.00    --   17.46  60.00 137.00  110
  3  ω    -41.00  33.00   0.50   10.00    --  -18.48  60.00 137.00  148
  4  ω      0.00  22.00   0.50   10.00    --  -18.48 -60.00  -1.00   44
  5  ω    -28.00  26.00   0.50   10.00    --   17.46  40.00 -12.00  108
  6  ω    -26.00  16.00   0.50   10.00    --   17.46  67.00 -23.00   84
  7  ω      9.00  65.00   0.50   10.00    --   17.46 -77.00-150.00  112
  8  ω    -32.00  47.00   0.50   10.00    --   17.46 -26.00   8.00  158
  9  ω    -43.00  35.00   0.50   10.00    --   17.46  13.00 176.00  156
 10  ω    -53.00  26.00   0.50   10.00    --  -18.48  40.00 167.00  158
 11  ω     -3.00  40.00   0.50   10.00    --  -18.48 -97.00  35.00   86
 12  ω    -22.00  19.00   0.50   10.00    --  -18.48 -53.00-162.00   82
 13  ω      5.00  49.00   0.50   10.00    --  -18.48-114.00-135.00   88
 14  ω   -112.00 -68.00   0.50   10.00    --  -18.48-178.00  90.00   88
 15  ω    -44.00  35.00   0.50   10.00    --  -18.48  13.00  -3.00  158
 16  ω    -26.00  28.00   0.50   10.00    --  -18.48 -40.00-167.00  108
 17  ω    -62.00  16.00   0.50   10.00    --  -18.48  67.00 157.00  156
 18  ω   -117.00 -68.00   0.50   10.00    --  -18.48-178.00 -90.00   98
 19  ω    -36.00 -16.00   0.50   10.00    --  -18.48  38.00   0.00   40
 20  ω     30.00  55.00   0.50   10.00    --   17.46 -99.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0673856000
_diffrn_orient_matrix_UB_12      0.0474179000
_diffrn_orient_matrix_UB_13      -0.0101895000
_diffrn_orient_matrix_UB_21      -0.0303376000
_diffrn_orient_matrix_UB_22      0.0969026000
_diffrn_orient_matrix_UB_23      -0.0248187000
_diffrn_orient_matrix_UB_31      -0.0024449000
_diffrn_orient_matrix_UB_32      0.1076888000
_diffrn_orient_matrix_UB_33      0.0268262000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          
;
Because this is a high pressure dataset, the resolution of the 
data were limited to 0.85 angstroms during reduction. The opening 
angle of the DAC was defined to be 37 degrees during reduction. During 
refinalisation, an Rint frame filter of 0.4 was applied.
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                482
_reflns_number_total             518
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.104a 64-bit (release 03-04-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.116
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.443
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         518
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.1124
_refine_ls_restrained_S_all      1.241
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1306P)²+43.3124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2762
_refine_ls_wR_factor_ref         0.2809
_refine_special_details          
;
The structure was solved by importing a reference model obtained on 
the same crystal outside of the DAC. All atoms were refined using 
anisotropic displacement parameters. A global rigid bond restraint was
applied to the model.
;
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.3726(7) 0.750000 0.36637(19) 0.058(2) Uani 1 2 d S T P . .
Rb1 Rb 0.2455(8) 0.250000 0.5430(2) 0.055(2) Uani 1 2 d S T P . .
Rb2 Rb 0.0775(8) 0.250000 0.2879(2) 0.052(2) Uani 1 2 d S T P . .
Br1 Br 0.5030(8) 0.250000 0.4010(2) 0.052(2) Uani 1 2 d S T P . .
Br2 Br 0.1205(8) 0.750000 0.4282(2) 0.051(2) Uani 1 2 d S T P . .
Br3 Br 0.3138(8) 0.750000 0.2253(2) 0.051(2) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Rb1 4.220(6) 1_565 ?
Ag1 Rb1 4.220(6) . ?
Ag1 Rb1 4.036(10) 5_666 ?
Ag1 Rb2 3.946(8) . ?
Ag1 Rb2 4.195(6) 6_656 ?
Ag1 Rb2 3.946(8) 1_565 ?
Ag1 Rb2 4.195(6) 6_666 ?
Ag1 Br1 2.720(5) 1_565 ?
Ag1 Br1 2.720(5) . ?
Ag1 Br2 2.680(9) . ?
Ag1 Br3 2.697(6) . ?
Rb1 Rb1 4.65358(16) 1_565 ?
Rb1 Rb1 4.65358(18) 1_545 ?
Rb1 Br1 3.511(8) 5_666 ?
Rb1 Br1 3.627(9) . ?
Rb1 Br1 3.511(8) 5_656 ?
Rb1 Br2 3.551(11) 5_566 ?
Rb1 Br2 3.385(5) 1_545 ?
Rb1 Br2 3.385(5) . ?
Rb1 Br3 3.456(6) 2_565 ?
Rb2 Rb2 4.65358(16) 1_565 ?
Rb2 Br1 3.603(7) 6_556 ?
Rb2 Br2 3.530(5) . ?
Rb2 Br2 3.530(5) 1_545 ?
Rb2 Br3 3.452(7) 1_545 ?
Rb2 Br3 3.446(8) 6_546 ?
Rb2 Br3 3.446(8) 6_556 ?
Rb2 Br3 3.452(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rb1 Ag1 Rb1 66.93(10) . 1_565 ?
Rb1 Ag1 Rb1 86.19(16) 5_666 . ?
Rb1 Ag1 Rb1 86.19(16) 5_666 1_565 ?
Rb1 Ag1 Rb2 82.15(16) 5_666 6_666 ?
Rb1 Ag1 Rb2 82.15(16) 5_666 6_656 ?
Rb2 Ag1 Rb1 168.3(2) 6_666 . ?
Rb2 Ag1 Rb1 143.79(9) . 5_666 ?
Rb2 Ag1 Rb1 114.1(2) 1_565 . ?
Rb2 Ag1 Rb1 111.57(7) 6_666 1_565 ?
Rb2 Ag1 Rb1 114.1(2) . 1_565 ?
Rb2 Ag1 Rb1 76.04(12) 1_565 1_565 ?
Rb2 Ag1 Rb1 111.57(7) 6_656 . ?
Rb2 Ag1 Rb1 168.3(2) 6_656 1_565 ?
Rb2 Ag1 Rb1 76.04(12) . . ?
Rb2 Ag1 Rb1 143.79(9) 1_565 5_666 ?
Rb2 Ag1 Rb2 114.04(10) . 6_666 ?
Rb2 Ag1 Rb2 75.72(6) 1_565 6_666 ?
Rb2 Ag1 Rb2 67.37(11) 6_656 6_666 ?
Rb2 Ag1 Rb2 72.26(16) . 1_565 ?
Rb2 Ag1 Rb2 114.04(10) 1_565 6_656 ?
Rb2 Ag1 Rb2 75.72(6) . 6_656 ?
Br1 Ag1 Rb1 58.84(17) 1_565 5_666 ?
Br1 Ag1 Rb1 114.73(15) 1_565 . ?
Br1 Ag1 Rb1 58.84(17) . 5_666 ?
Br1 Ag1 Rb1 58.33(16) 1_565 1_565 ?
Br1 Ag1 Rb1 114.73(15) . 1_565 ?
Br1 Ag1 Rb1 58.33(16) . . ?
Br1 Ag1 Rb2 115.0(2) 1_565 6_656 ?
Br1 Ag1 Rb2 85.06(15) 1_565 1_565 ?
Br1 Ag1 Rb2 85.06(15) . . ?
Br1 Ag1 Rb2 157.3(2) . 1_565 ?
Br1 Ag1 Rb2 115.0(2) . 6_666 ?
Br1 Ag1 Rb2 58.23(14) . 6_656 ?
Br1 Ag1 Rb2 58.23(14) 1_565 6_666 ?
Br1 Ag1 Rb2 157.3(2) 1_565 . ?
Br1 Ag1 Br1 117.6(3) 1_565 . ?
Br2 Ag1 Rb1 53.27(14) . . ?
Br2 Ag1 Rb1 129.62(17) . 5_666 ?
Br2 Ag1 Rb1 53.27(14) . 1_565 ?
Br2 Ag1 Rb2 60.89(15) . 1_565 ?
Br2 Ag1 Rb2 136.00(16) . 6_666 ?
Br2 Ag1 Rb2 60.89(15) . . ?
Br2 Ag1 Rb2 136.00(16) . 6_656 ?
Br2 Ag1 Br1 108.21(19) . . ?
Br2 Ag1 Br1 108.21(19) . 1_565 ?
Br2 Ag1 Br3 103.5(3) . . ?
Br3 Ag1 Rb1 134.83(19) . . ?
Br3 Ag1 Rb1 134.83(19) . 1_565 ?
Br3 Ag1 Rb1 126.9(3) . 5_666 ?
Br3 Ag1 Rb2 59.10(16) . 1_565 ?
Br3 Ag1 Rb2 59.10(16) . . ?
Br3 Ag1 Rb2 54.94(16) . 6_666 ?
Br3 Ag1 Rb2 54.94(16) . 6_656 ?
Br3 Ag1 Br1 109.19(15) . 1_565 ?
Br3 Ag1 Br1 109.20(15) . . ?
Ag1 Rb1 Ag1 93.81(16) 5_666 . ?
Ag1 Rb1 Ag1 66.93(10) 1_545 . ?
Ag1 Rb1 Ag1 93.81(16) 5_666 1_545 ?
Ag1 Rb1 Rb1 56.54(5) . 1_565 ?
Ag1 Rb1 Rb1 123.47(5) . 1_545 ?
Ag1 Rb1 Rb1 123.47(5) 1_545 1_565 ?
Ag1 Rb1 Rb1 56.54(5) 1_545 1_545 ?
Ag1 Rb1 Rb1 90.000(1) 5_666 1_565 ?
Ag1 Rb1 Rb1 90.0 5_666 1_545 ?
Rb1 Rb1 Rb1 180.0 1_545 1_565 ?
Br1 Rb1 Ag1 39.67(10) . 1_545 ?
Br1 Rb1 Ag1 113.6(2) 5_656 . ?
Br1 Rb1 Ag1 39.67(10) . . ?
Br1 Rb1 Ag1 71.90(19) . 5_666 ?
Br1 Rb1 Ag1 41.52(11) 5_656 5_666 ?
Br1 Rb1 Ag1 70.72(13) 5_656 1_545 ?
Br1 Rb1 Ag1 113.6(2) 5_666 1_545 ?
Br1 Rb1 Ag1 41.52(11) 5_666 5_666 ?
Br1 Rb1 Ag1 70.72(13) 5_666 . ?
Br1 Rb1 Rb1 131.50(11) 5_666 1_545 ?
Br1 Rb1 Rb1 48.50(11) 5_656 1_545 ?
Br1 Rb1 Rb1 48.50(11) 5_666 1_565 ?
Br1 Rb1 Rb1 131.50(11) 5_656 1_565 ?
Br1 Rb1 Rb1 90.0 . 1_545 ?
Br1 Rb1 Rb1 90.001(1) . 1_565 ?
Br1 Rb1 Br1 75.56(18) 5_666 . ?
Br1 Rb1 Br1 83.0(2) 5_666 5_656 ?
Br1 Rb1 Br1 75.56(18) 5_656 . ?
Br1 Rb1 Br2 129.32(15) 5_666 5_566 ?
Br1 Rb1 Br2 129.32(15) 5_656 5_566 ?
Br2 Rb1 Ag1 89.14(12) . 1_545 ?
Br2 Rb1 Ag1 113.85(17) 5_566 . ?
Br2 Rb1 Ag1 39.37(14) 1_545 1_545 ?
Br2 Rb1 Ag1 39.37(14) . . ?
Br2 Rb1 Ag1 125.99(18) . 5_666 ?
Br2 Rb1 Ag1 146.44(15) 5_566 5_666 ?
Br2 Rb1 Ag1 125.99(18) 1_545 5_666 ?
Br2 Rb1 Ag1 113.85(17) 5_566 1_545 ?
Br2 Rb1 Ag1 89.14(12) 1_545 . ?
Br2 Rb1 Rb1 90.000(1) 5_566 1_545 ?
Br2 Rb1 Rb1 90.000(1) 5_566 1_565 ?
Br2 Rb1 Rb1 133.42(8) 1_545 1_565 ?
Br2 Rb1 Rb1 133.42(8) . 1_545 ?
Br2 Rb1 Rb1 46.58(8) 1_545 1_545 ?
Br2 Rb1 Rb1 46.58(8) . 1_565 ?
Br2 Rb1 Br1 77.11(15) 1_545 . ?
Br2 Rb1 Br1 152.6(3) 1_545 5_666 ?
Br2 Rb1 Br1 77.11(15) . . ?
Br2 Rb1 Br1 88.68(12) . 5_666 ?
Br2 Rb1 Br1 141.7(2) 5_566 . ?
Br2 Rb1 Br1 152.6(3) . 5_656 ?
Br2 Rb1 Br1 88.68(12) 1_545 5_656 ?
Br2 Rb1 Br2 75.30(19) 1_545 5_566 ?
Br2 Rb1 Br2 75.30(19) . 5_566 ?
Br2 Rb1 Br2 86.84(17) 1_545 . ?
Br2 Rb1 Br3 124.56(18) . 2_565 ?
Br2 Rb1 Br3 124.56(18) 1_545 2_565 ?
Br3 Rb1 Ag1 74.64(18) 2_565 5_666 ?
Br3 Rb1 Ag1 145.03(8) 2_565 1_545 ?
Br3 Rb1 Ag1 145.03(8) 2_565 . ?
Br3 Rb1 Rb1 90.000(1) 2_565 1_545 ?
Br3 Rb1 Rb1 90.000(1) 2_565 1_565 ?
Br3 Rb1 Br1 79.55(16) 2_565 5_666 ?
Br3 Rb1 Br1 146.5(3) 2_565 . ?
Br3 Rb1 Br1 79.55(16) 2_565 5_656 ?
Br3 Rb1 Br2 71.80(19) 2_565 5_566 ?
Ag1 Rb2 Ag1 105.34(7) 1_545 6_546 ?
Ag1 Rb2 Ag1 67.37(11) 6_546 6_556 ?
Ag1 Rb2 Ag1 156.7(2) . 6_546 ?
Ag1 Rb2 Ag1 105.34(7) . 6_556 ?
Ag1 Rb2 Ag1 156.7(2) 1_545 6_556 ?
Ag1 Rb2 Ag1 72.26(16) . 1_545 ?
Ag1 Rb2 Rb2 56.31(6) 6_556 1_565 ?
Ag1 Rb2 Rb2 126.13(8) 1_545 1_565 ?
Ag1 Rb2 Rb2 53.87(8) . 1_565 ?
Ag1 Rb2 Rb2 123.69(6) 6_546 1_565 ?
Br1 Rb2 Ag1 39.93(9) 6_556 6_546 ?
Br1 Rb2 Ag1 39.93(9) 6_556 6_556 ?
Br1 Rb2 Ag1 120.44(16) 6_556 . ?
Br1 Rb2 Ag1 120.44(16) 6_556 1_545 ?
Br1 Rb2 Rb2 90.0 6_556 1_565 ?
Br2 Rb2 Ag1 91.64(16) . 1_545 ?
Br2 Rb2 Ag1 158.6(3) . 6_546 ?
Br2 Rb2 Ag1 91.64(16) 1_545 . ?
Br2 Rb2 Ag1 101.54(9) . 6_556 ?
Br2 Rb2 Ag1 101.54(9) 1_545 6_546 ?
Br2 Rb2 Ag1 41.54(14) 1_545 1_545 ?
Br2 Rb2 Ag1 41.54(14) . . ?
Br2 Rb2 Ag1 158.6(3) 1_545 6_556 ?
Br2 Rb2 Rb2 131.23(7) 1_545 1_565 ?
Br2 Rb2 Rb2 48.77(7) . 1_565 ?
Br2 Rb2 Br1 138.71(7) . 6_556 ?
Br2 Rb2 Br1 138.71(7) 1_545 6_556 ?
Br2 Rb2 Br2 82.46(13) . 1_545 ?
Br3 Rb2 Ag1 98.91(11) 6_546 1_545 ?
Br3 Rb2 Ag1 39.84(11) 6_546 6_546 ?
Br3 Rb2 Ag1 116.64(14) . 6_546 ?
Br3 Rb2 Ag1 116.64(14) 1_545 6_556 ?
Br3 Rb2 Ag1 88.92(18) 6_556 6_546 ?
Br3 Rb2 Ag1 162.02(16) 6_556 1_545 ?
Br3 Rb2 Ag1 98.91(11) 6_556 . ?
Br3 Rb2 Ag1 42.10(12) . . ?
Br3 Rb2 Ag1 93.0(2) 1_545 . ?
Br3 Rb2 Ag1 93.0(2) . 1_545 ?
Br3 Rb2 Ag1 39.84(11) 6_556 6_556 ?
Br3 Rb2 Ag1 88.92(18) 6_546 6_556 ?
Br3 Rb2 Ag1 162.02(16) 6_546 . ?
Br3 Rb2 Ag1 42.10(12) 1_545 1_545 ?
Br3 Rb2 Ag1 72.58(14) . 6_556 ?
Br3 Rb2 Ag1 72.58(14) 1_545 6_546 ?
Br3 Rb2 Rb2 132.47(12) 6_546 1_565 ?
Br3 Rb2 Rb2 47.53(12) 6_556 1_565 ?
Br3 Rb2 Rb2 47.62(11) . 1_565 ?
Br3 Rb2 Rb2 132.38(11) 1_545 1_565 ?
Br3 Rb2 Br1 78.34(15) 1_545 6_556 ?
Br3 Rb2 Br1 78.34(15) . 6_556 ?
Br3 Rb2 Br1 77.53(15) 6_556 6_556 ?
Br3 Rb2 Br1 77.53(15) 6_546 6_556 ?
Br3 Rb2 Br2 125.7(2) 6_556 1_545 ?
Br3 Rb2 Br2 72.18(14) 6_556 . ?
Br3 Rb2 Br2 128.3(3) 1_545 . ?
Br3 Rb2 Br2 74.40(13) 1_545 1_545 ?
Br3 Rb2 Br2 128.3(3) . 1_545 ?
Br3 Rb2 Br2 74.40(13) . . ?
Br3 Rb2 Br2 125.7(2) 6_546 . ?
Br3 Rb2 Br2 72.18(14) 6_546 1_545 ?
Br3 Rb2 Br3 155.87(15) 6_546 . ?
Br3 Rb2 Br3 84.9(2) 6_546 6_556 ?
Br3 Rb2 Br3 90.14(4) 6_556 . ?
Br3 Rb2 Br3 84.8(2) . 1_545 ?
Br3 Rb2 Br3 155.87(15) 6_556 1_545 ?
Br3 Rb2 Br3 90.14(4) 6_546 1_545 ?
Ag1 Br1 Ag1 117.6(3) 1_545 . ?
Ag1 Br1 Rb1 79.64(15) 1_545 5_656 ?
Ag1 Br1 Rb1 82.0(2) . . ?
Ag1 Br1 Rb1 79.64(15) . 5_666 ?
Ag1 Br1 Rb1 162.5(3) . 5_656 ?
Ag1 Br1 Rb1 162.5(3) 1_545 5_666 ?
Ag1 Br1 Rb1 82.0(2) 1_545 . ?
Ag1 Br1 Rb2 81.84(14) . 6_656 ?
Ag1 Br1 Rb2 81.84(14) 1_545 6_656 ?
Rb1 Br1 Rb1 104.44(18) 5_666 . ?
Rb1 Br1 Rb1 104.44(18) 5_656 . ?
Rb1 Br1 Rb1 83.0(2) 5_666 5_656 ?
Rb1 Br1 Rb2 98.99(19) 5_666 6_656 ?
Rb1 Br1 Rb2 98.99(19) 5_656 6_656 ?
Rb2 Br1 Rb1 148.5(3) 6_656 . ?
Ag1 Br2 Rb1 87.4(2) . . ?
Ag1 Br2 Rb1 87.4(2) . 1_565 ?
Ag1 Br2 Rb1 163.2(2) . 5_566 ?
Ag1 Br2 Rb2 77.58(17) . . ?
Ag1 Br2 Rb2 77.58(17) . 1_565 ?
Rb1 Br2 Rb1 104.70(19) . 5_566 ?
Rb1 Br2 Rb1 104.70(19) 1_565 5_566 ?
Rb1 Br2 Rb1 86.84(17) . 1_565 ?
Rb1 Br2 Rb2 164.9(3) 1_565 . ?
Rb1 Br2 Rb2 164.9(3) . 1_565 ?
Rb1 Br2 Rb2 93.41(8) 1_565 1_565 ?
Rb1 Br2 Rb2 93.41(8) . . ?
Rb2 Br2 Rb1 89.85(19) . 5_566 ?
Rb2 Br2 Rb1 89.85(19) 1_565 5_566 ?
Rb2 Br2 Rb2 82.46(13) . 1_565 ?
Ag1 Br3 Rb1 177.4(4) . 2_564 ?
Ag1 Br3 Rb2 78.80(17) . 1_565 ?
Ag1 Br3 Rb2 78.80(17) . . ?
Ag1 Br3 Rb2 85.22(19) . 6_656 ?
Ag1 Br3 Rb2 85.22(19) . 6_666 ?
Rb2 Br3 Rb1 92.86(17) 6_666 2_564 ?
Rb2 Br3 Rb1 103.09(19) . 2_564 ?
Rb2 Br3 Rb1 103.09(19) 1_565 2_564 ?
Rb2 Br3 Rb1 92.86(17) 6_656 2_564 ?
Rb2 Br3 Rb2 84.8(2) . 1_565 ?
Rb2 Br3 Rb2 92.92(4) 6_666 1_565 ?
Rb2 Br3 Rb2 164.00(17) 6_666 . ?
Rb2 Br3 Rb2 164.00(17) 6_656 1_565 ?
Rb2 Br3 Rb2 92.92(4) 6_656 . ?
Rb2 Br3 Rb2 84.9(2) 6_666 6_656 ?

loop_
_axis.id
_axis.system
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source abstract . source . . . 0.99999988 0.00000000 -0.00048363
omega abstract rotation goniometer -1 . -0.74306000 0.00000000 0.00000000
1.00000000
kappa abstract rotation goniometer -1 omega 0.79936000 -0.76523103 0.00000000
0.64375575
phi abstract rotation goniometer -1 kappa . 0.00006510 0.00000000 1.00000000
theta abstract rotation goniometer -1 . 0.87542000 0.00000000 0.00000000
1.00000000
matrixX abstract general general . phi . 1.00000000 0.00000000 0.00000000
matrixY abstract general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ abstract general general . phi . 0.00000000 0.00000000 1.00000000
dacX abstract translation general . phi . 0.00000000 1.00000000 0.00000000
dacY abstract translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ abstract translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_exptl_crystal_mounting_method 
;
The crystal was loaded into a Diamond Anvil Cell alongside 2 ruby spheres using
Daphne-7575 as the pressure transmitting medium. The collection was 
conducted at 0 GPa at 293(2) K.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.194
_oxdiff_exptl_absorpt_empirical_full_min 0.591
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2024ncs0941_03
_database_code_depnum_ccdc_archive 'CCDC 2498641'
loop_
_audit_author_name
_audit_author_address
'Alexandra Longcake'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_PLAT029_2024ncs0941_03      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.546 Why?  
RESPONSE: This collection was conducted inside a Diamond Anvil Cell (DAC) at
1.45(5) GPa. The completeness of the dataset is limited by the opening angle of 
the DAC (~40 degrees).
;
_vrf_PLAT911_2024ncs0941_03      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        257 Report
RESPONSE: This collection was conducted inside a Diamond Anvil Cell (DAC) at
1.45(5) GPa. The completeness of the dataset is limited by the opening angle of 
the DAC (~40 degrees).
;
# end Validation Reply Form
#==============================================================================
_audit_creation_date             2025-04-09
_audit_creation_method           
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         '0.5(Ag2 Cl6 Rb4)'
_chemical_formula_sum            'Ag Cl3 Rb2'
_chemical_formula_weight         385.16
_chemical_melting_point          .
_chemical_oxdiff_formula         Rb2AgCl3
_chemical_oxdiff_usercomment     'colourless block, Daphne-7575, ruby=694.74nm'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.9511(6)
_cell_length_b                   4.39592(12)
_cell_length_c                   17.4113(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     685.10(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4557
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       1450000
_cell_measurement_theta_max      25.4860
_cell_measurement_theta_min      2.5480
_shelx_estimated_absorpt_T_max   0.410
_shelx_estimated_absorpt_T_min   0.123
_exptl_absorpt_coefficient_mu    18.096
_exptl_absorpt_correction_T_max  0.01675
_exptl_absorpt_correction_T_min  0.00483
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.104a (Rigaku Oxford Diffraction, 2025)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.734
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 0.546
_diffrn_reflns_Laue_measured_fraction_max 0.539
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7835
_diffrn_reflns_point_group_measured_fraction_full 0.546
_diffrn_reflns_point_group_measured_fraction_max 0.539
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.694
_diffrn_reflns_theta_min         2.559
_diffrn_ambient_environment      Daphne-7575
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         1450000
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.546
_diffrn_measured_fraction_theta_max 0.539
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  32.00   0.50    3.00    --  -17.77  26.00  -8.00  158
  2  ω    -32.00  47.00   0.50    3.00    --  -17.77 -26.00   8.00  158
  3  ω    -61.00  16.00   0.50    3.00    --  -17.77  67.00 157.00  154
  4  ω    -32.00  47.00   0.50    3.00    --  -17.77 -26.00-171.00  158
  5  ω      5.00  50.00   0.50    3.00    --  -17.77-114.00  45.00   90
  6  ω     -3.00  76.00   0.50    3.00    --   18.55 -97.00  35.00  158
  7  ω    -40.00   3.00   0.50    3.00    --   18.55  97.00 143.00   86
  8  ω    -44.00  35.00   0.50    3.00    --   18.55  13.00  -3.00  158
  9  ω    -43.00  27.00   0.50    3.00    --   18.55  19.00-180.00  140
 10  ω    -15.00  62.00   0.50    3.00    --   18.55 -67.00-157.00  154
 11  ω    -40.00   3.00   0.50    3.00    --   18.55  97.00 -35.00   86
 12  ω    -10.00  33.00   0.50    3.00    --  -17.77 -82.00  29.00   86
 13  ω      9.00  30.00   0.50    3.00    --  -17.77 -77.00-150.00   42
 14  ω    -19.00  22.00   0.50    3.00    --   18.55  53.00 162.00   82
 15  ω    -31.00  47.00   0.50    3.00    --   18.55 -26.00   8.00  156
 16  ω     -4.00  18.00   0.50    3.00    --   18.55 -57.00  60.00   44
 17  ω     -4.00  18.00   0.50    3.00    --   18.55 -57.00-120.00   44
 18  ω     68.00 105.00   0.50    3.00    --   18.55-178.00  90.00   74
 19  ω    -27.00  26.00   0.50    3.00    --   18.55  40.00 -12.00  106
 20  ω     30.00  71.00   0.50    3.00    --   18.55 -99.00-150.00   82
 21  ω    -27.00  10.00   0.50    3.00    --  -17.77 -19.00-180.00   74
 22  ω   -116.00 -68.00   0.50    3.00    --  -17.77-178.00 -90.00   96
 23  ω     59.00 105.00   0.50    3.00    --   18.55 178.00 -90.00   92
 24  ω    -47.00   7.00   0.50    3.00    --   18.55  26.00 171.00  108
 25  ω    -26.00  10.00   0.50    3.00    --   18.55 -19.00-180.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0519851000
_diffrn_orient_matrix_UB_12      0.0019679000
_diffrn_orient_matrix_UB_13      -0.0307311000
_diffrn_orient_matrix_UB_21      0.0526733000
_diffrn_orient_matrix_UB_22      -0.0779127000
_diffrn_orient_matrix_UB_23      0.0232304000
_diffrn_orient_matrix_UB_31      -0.0283167000
_diffrn_orient_matrix_UB_32      -0.1412977000
_diffrn_orient_matrix_UB_33      -0.0132441000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          
;
Because this is a high pressure dataset, the resolution of the 
data were limited to 0.82 angstroms during reduction. The opening 
angle of the DAC was defined to be 37 degrees during reduction. During 
refinalisation, an Rint frame filter of 0.4 was applied.
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                389
_reflns_number_total             401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         401
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.214
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²+1.1975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          
;
The structure was solved by importing a reference model that was collected
inside of the DAC at the previous pressure point. All atoms were refined 
using anisotropic displacement parameters. A global rigid bond restaint 
was applied to the model.
;
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.62268(12) 0.750000 0.36787(8) 0.0513(4) Uani 1 2 d S T P . .
Rb1 Rb 0.75826(14) 0.250000 0.54231(8) 0.0434(5) Uani 1 2 d S T P . .
Rb2 Rb 0.43134(15) 0.250000 0.21097(8) 0.0442(5) Uani 1 2 d S T P . .
Cl1 Cl 0.8847(3) 0.750000 0.4273(2) 0.0441(9) Uani 1 2 d S T P . .
Cl2 Cl 0.4924(4) 0.250000 0.4031(2) 0.0478(9) Uani 1 2 d S T P . .
Cl3 Cl 0.6963(4) 0.750000 0.2248(2) 0.0455(9) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Rb1 3.7513(18) 5_666 ?
Ag1 Rb1 3.9407(16) 1_565 ?
Ag1 Rb1 3.9406(16) . ?
Ag1 Rb2 3.9021(15) 1_565 ?
Ag1 Rb2 3.7880(14) 6_656 ?
Ag1 Rb2 3.7880(14) 6_666 ?
Ag1 Rb2 3.9022(15) . ?
Ag1 Cl1 2.564(3) . ?
Ag1 Cl2 2.562(2) 1_565 ?
Ag1 Cl2 2.562(2) . ?
Ag1 Cl3 2.577(4) . ?
Rb1 Rb1 4.39592(12) 1_565 ?
Rb1 Rb1 4.39592(12) 1_545 ?
Rb1 Cl1 3.181(3) . ?
Rb1 Cl1 3.239(3) 5_766 ?
Rb1 Cl1 3.181(3) 1_545 ?
Rb1 Cl2 3.282(3) 5_666 ?
Rb1 Cl2 3.282(3) 5_656 ?
Rb1 Cl2 3.397(4) . ?
Rb1 Cl3 3.203(4) 2_665 ?
Rb2 Rb2 4.39592(12) 1_565 ?
Rb2 Cl1 3.287(3) 6_556 ?
Rb2 Cl1 3.287(3) 6_546 ?
Rb2 Cl2 3.389(4) . ?
Rb2 Cl3 3.243(3) 1_545 ?
Rb2 Cl3 3.243(3) . ?
Rb2 Cl3 3.242(3) 6_546 ?
Rb2 Cl3 3.242(3) 6_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rb1 Ag1 Rb1 87.63(3) 5_666 . ?
Rb1 Ag1 Rb1 87.63(3) 5_666 1_565 ?
Rb1 Ag1 Rb1 67.80(3) . 1_565 ?
Rb1 Ag1 Rb2 83.85(3) 5_666 . ?
Rb1 Ag1 Rb2 144.493(15) 5_666 6_666 ?
Rb1 Ag1 Rb2 144.493(15) 5_666 6_656 ?
Rb1 Ag1 Rb2 83.85(3) 5_666 1_565 ?
Rb2 Ag1 Rb1 112.23(4) 6_656 1_565 ?
Rb2 Ag1 Rb1 112.23(4) 6_666 . ?
Rb2 Ag1 Rb1 171.46(4) . 1_565 ?
Rb2 Ag1 Rb1 111.135(17) 1_565 1_565 ?
Rb2 Ag1 Rb1 171.46(4) 1_565 . ?
Rb2 Ag1 Rb1 74.40(3) 6_666 1_565 ?
Rb2 Ag1 Rb1 111.135(17) . . ?
Rb2 Ag1 Rb1 74.40(3) 6_656 . ?
Rb2 Ag1 Rb2 70.94(3) 6_666 6_656 ?
Rb2 Ag1 Rb2 113.16(4) 6_666 . ?
Rb2 Ag1 Rb2 113.16(3) 6_656 1_565 ?
Rb2 Ag1 Rb2 68.56(3) 1_565 . ?
Rb2 Ag1 Rb2 74.90(2) 6_656 . ?
Rb2 Ag1 Rb2 74.91(2) 6_666 1_565 ?
Cl1 Ag1 Rb1 53.63(7) . 1_565 ?
Cl1 Ag1 Rb1 53.63(7) . . ?
Cl1 Ag1 Rb1 131.55(10) . 5_666 ?
Cl1 Ag1 Rb2 58.61(7) . 6_656 ?
Cl1 Ag1 Rb2 133.17(6) . 1_565 ?
Cl1 Ag1 Rb2 133.17(6) . . ?
Cl1 Ag1 Rb2 58.61(7) . 6_666 ?
Cl1 Ag1 Cl3 99.00(13) . . ?
Cl2 Ag1 Rb1 115.74(9) 1_565 . ?
Cl2 Ag1 Rb1 59.12(7) 1_565 5_666 ?
Cl2 Ag1 Rb1 58.49(8) . . ?
Cl2 Ag1 Rb1 115.74(9) . 1_565 ?
Cl2 Ag1 Rb1 58.49(8) 1_565 1_565 ?
Cl2 Ag1 Rb1 59.12(7) . 5_666 ?
Cl2 Ag1 Rb2 116.80(9) 1_565 . ?
Cl2 Ag1 Rb2 156.39(8) . 6_666 ?
Cl2 Ag1 Rb2 156.39(8) 1_565 6_656 ?
Cl2 Ag1 Rb2 85.46(7) 1_565 6_666 ?
Cl2 Ag1 Rb2 58.97(8) . . ?
Cl2 Ag1 Rb2 116.80(9) . 1_565 ?
Cl2 Ag1 Rb2 85.46(7) . 6_656 ?
Cl2 Ag1 Rb2 58.97(8) 1_565 1_565 ?
Cl2 Ag1 Cl1 108.65(9) 1_565 . ?
Cl2 Ag1 Cl1 108.65(9) . . ?
Cl2 Ag1 Cl2 118.13(15) 1_565 . ?
Cl2 Ag1 Cl3 110.34(9) 1_565 . ?
Cl2 Ag1 Cl3 110.34(9) . . ?
Cl3 Ag1 Rb1 131.79(6) . . ?
Cl3 Ag1 Rb1 129.46(9) . 5_666 ?
Cl3 Ag1 Rb1 131.79(6) . 1_565 ?
Cl3 Ag1 Rb2 57.53(7) . 6_666 ?
Cl3 Ag1 Rb2 55.63(6) . 1_565 ?
Cl3 Ag1 Rb2 57.53(7) . 6_656 ?
Cl3 Ag1 Rb2 55.63(6) . . ?
Ag1 Rb1 Ag1 67.80(3) 1_545 . ?
Ag1 Rb1 Ag1 92.37(3) 5_666 1_545 ?
Ag1 Rb1 Ag1 92.37(3) 5_666 . ?
Ag1 Rb1 Rb1 56.098(15) 1_545 1_545 ?
Ag1 Rb1 Rb1 123.903(15) 1_545 1_565 ?
Ag1 Rb1 Rb1 90.0 5_666 1_565 ?
Ag1 Rb1 Rb1 90.0 5_666 1_545 ?
Ag1 Rb1 Rb1 123.902(15) . 1_545 ?
Ag1 Rb1 Rb1 56.099(15) . 1_565 ?
Rb1 Rb1 Rb1 180.0 1_565 1_545 ?
Cl1 Rb1 Ag1 40.46(6) . . ?
Cl1 Rb1 Ag1 90.57(6) . 1_545 ?
Cl1 Rb1 Ag1 125.86(5) . 5_666 ?
Cl1 Rb1 Ag1 115.44(7) 5_766 1_545 ?
Cl1 Rb1 Ag1 115.44(7) 5_766 . ?
Cl1 Rb1 Ag1 40.46(6) 1_545 1_545 ?
Cl1 Rb1 Ag1 90.57(6) 1_545 . ?
Cl1 Rb1 Ag1 145.97(8) 5_766 5_666 ?
Cl1 Rb1 Ag1 125.86(5) 1_545 5_666 ?
Cl1 Rb1 Rb1 133.70(5) . 1_545 ?
Cl1 Rb1 Rb1 133.70(5) 1_545 1_565 ?
Cl1 Rb1 Rb1 90.0 5_766 1_565 ?
Cl1 Rb1 Rb1 90.0 5_766 1_545 ?
Cl1 Rb1 Rb1 46.30(5) 1_545 1_545 ?
Cl1 Rb1 Rb1 46.30(5) . 1_565 ?
Cl1 Rb1 Cl1 75.62(9) 1_545 5_766 ?
Cl1 Rb1 Cl1 75.62(9) . 5_766 ?
Cl1 Rb1 Cl1 87.40(10) . 1_545 ?
Cl1 Rb1 Cl2 87.87(7) . 5_666 ?
Cl1 Rb1 Cl2 128.85(7) 5_766 5_666 ?
Cl1 Rb1 Cl2 152.67(10) 1_545 5_666 ?
Cl1 Rb1 Cl2 78.47(7) . . ?
Cl1 Rb1 Cl2 143.86(10) 5_766 . ?
Cl1 Rb1 Cl2 128.85(7) 5_766 5_656 ?
Cl1 Rb1 Cl2 87.87(7) 1_545 5_656 ?
Cl1 Rb1 Cl2 78.47(7) 1_545 . ?
Cl1 Rb1 Cl2 152.67(10) . 5_656 ?
Cl1 Rb1 Cl3 125.39(7) . 2_665 ?
Cl1 Rb1 Cl3 125.39(7) 1_545 2_665 ?
Cl2 Rb1 Ag1 40.02(3) . 1_545 ?
Cl2 Rb1 Ag1 70.17(7) . 5_666 ?
Cl2 Rb1 Ag1 42.07(5) 5_656 5_666 ?
Cl2 Rb1 Ag1 42.07(5) 5_666 5_666 ?
Cl2 Rb1 Ag1 112.73(7) 5_666 1_545 ?
Cl2 Rb1 Ag1 40.02(3) . . ?
Cl2 Rb1 Ag1 112.73(7) 5_656 . ?
Cl2 Rb1 Ag1 68.85(7) 5_666 . ?
Cl2 Rb1 Ag1 68.85(7) 5_656 1_545 ?
Cl2 Rb1 Rb1 47.95(5) 5_656 1_545 ?
Cl2 Rb1 Rb1 132.05(5) 5_666 1_545 ?
Cl2 Rb1 Rb1 47.95(5) 5_666 1_565 ?
Cl2 Rb1 Rb1 90.000(1) . 1_565 ?
Cl2 Rb1 Rb1 132.05(5) 5_656 1_565 ?
Cl2 Rb1 Rb1 90.0 . 1_545 ?
Cl2 Rb1 Cl2 74.21(9) 5_656 . ?
Cl2 Rb1 Cl2 74.21(9) 5_666 . ?
Cl2 Rb1 Cl2 84.09(9) 5_656 5_666 ?
Cl3 Rb1 Ag1 72.65(7) 2_665 5_666 ?
Cl3 Rb1 Ag1 143.48(3) 2_665 . ?
Cl3 Rb1 Ag1 143.48(3) 2_665 1_545 ?
Cl3 Rb1 Rb1 90.0 2_665 1_565 ?
Cl3 Rb1 Rb1 90.0 2_665 1_545 ?
Cl3 Rb1 Cl1 73.31(9) 2_665 5_766 ?
Cl3 Rb1 Cl2 78.42(9) 2_665 5_656 ?
Cl3 Rb1 Cl2 78.42(9) 2_665 5_666 ?
Cl3 Rb1 Cl2 142.83(9) 2_665 . ?
Ag1 Rb2 Ag1 70.93(3) 6_546 6_556 ?
Ag1 Rb2 Ag1 68.56(3) . 1_545 ?
Ag1 Rb2 Ag1 154.25(4) 6_546 . ?
Ag1 Rb2 Ag1 104.30(2) 6_546 1_545 ?
Ag1 Rb2 Ag1 104.30(2) 6_556 . ?
Ag1 Rb2 Ag1 154.25(4) 6_556 1_545 ?
Ag1 Rb2 Rb2 55.718(15) . 1_565 ?
Ag1 Rb2 Rb2 125.467(15) 6_546 1_565 ?
Ag1 Rb2 Rb2 124.282(15) 1_545 1_565 ?
Ag1 Rb2 Rb2 54.533(15) 6_556 1_565 ?
Cl1 Rb2 Ag1 91.71(6) 6_546 6_556 ?
Cl1 Rb2 Ag1 160.96(7) 6_546 . ?
Cl1 Rb2 Ag1 101.07(5) 6_546 1_545 ?
Cl1 Rb2 Ag1 101.07(5) 6_556 . ?
Cl1 Rb2 Ag1 41.74(6) 6_556 6_556 ?
Cl1 Rb2 Ag1 160.96(7) 6_556 1_545 ?
Cl1 Rb2 Ag1 41.74(6) 6_546 6_546 ?
Cl1 Rb2 Ag1 91.71(6) 6_556 6_546 ?
Cl1 Rb2 Rb2 48.03(5) 6_556 1_565 ?
Cl1 Rb2 Rb2 131.97(5) 6_546 1_565 ?
Cl1 Rb2 Cl1 83.94(10) 6_546 6_556 ?
Cl1 Rb2 Cl2 138.03(5) 6_546 . ?
Cl1 Rb2 Cl2 138.03(5) 6_556 . ?
Cl2 Rb2 Ag1 40.39(4) . . ?
Cl2 Rb2 Ag1 40.39(3) . 1_545 ?
Cl2 Rb2 Ag1 118.38(6) . 6_546 ?
Cl2 Rb2 Ag1 118.38(6) . 6_556 ?
Cl2 Rb2 Rb2 90.0 . 1_565 ?
Cl3 Rb2 Ag1 70.20(6) 6_546 1_545 ?
Cl3 Rb2 Ag1 42.12(7) 6_546 6_546 ?
Cl3 Rb2 Ag1 99.62(4) 1_545 6_546 ?
Cl3 Rb2 Ag1 90.51(6) . 1_545 ?
Cl3 Rb2 Ag1 99.62(4) . 6_556 ?
Cl3 Rb2 Ag1 162.49(7) . 6_546 ?
Cl3 Rb2 Ag1 162.49(7) 1_545 6_556 ?
Cl3 Rb2 Ag1 92.59(6) 6_546 6_556 ?
Cl3 Rb2 Ag1 115.16(7) 6_556 1_545 ?
Cl3 Rb2 Ag1 41.00(7) . . ?
Cl3 Rb2 Ag1 42.12(7) 6_556 6_556 ?
Cl3 Rb2 Ag1 70.20(6) 6_556 . ?
Cl3 Rb2 Ag1 92.59(6) 6_556 6_546 ?
Cl3 Rb2 Ag1 41.00(7) 1_545 1_545 ?
Cl3 Rb2 Ag1 115.16(7) 6_546 . ?
Cl3 Rb2 Ag1 90.51(6) 1_545 . ?
Cl3 Rb2 Rb2 132.69(5) 6_546 1_565 ?
Cl3 Rb2 Rb2 47.31(5) 6_556 1_565 ?
Cl3 Rb2 Rb2 132.67(4) 1_545 1_565 ?
Cl3 Rb2 Rb2 47.33(4) . 1_565 ?
Cl3 Rb2 Cl1 73.56(7) 6_556 6_556 ?
Cl3 Rb2 Cl1 126.90(9) . 6_546 ?
Cl3 Rb2 Cl1 128.59(9) 6_546 6_556 ?
Cl3 Rb2 Cl1 72.18(7) . 6_556 ?
Cl3 Rb2 Cl1 128.59(9) 6_556 6_546 ?
Cl3 Rb2 Cl1 126.90(9) 1_545 6_556 ?
Cl3 Rb2 Cl1 72.18(7) 1_545 6_546 ?
Cl3 Rb2 Cl1 73.56(7) 6_546 6_546 ?
Cl3 Rb2 Cl2 78.98(8) 1_545 . ?
Cl3 Rb2 Cl2 76.36(8) 6_546 . ?
Cl3 Rb2 Cl2 78.98(8) . . ?
Cl3 Rb2 Cl2 76.36(8) 6_556 . ?
Cl3 Rb2 Cl3 155.33(5) 6_556 1_545 ?
Cl3 Rb2 Cl3 85.35(9) . 1_545 ?
Cl3 Rb2 Cl3 89.399(19) 6_556 . ?
Cl3 Rb2 Cl3 89.40(2) 6_546 1_545 ?
Cl3 Rb2 Cl3 155.33(5) 6_546 . ?
Cl3 Rb2 Cl3 85.38(9) 6_546 6_556 ?
Ag1 Cl1 Rb1 85.91(8) . . ?
Ag1 Cl1 Rb1 165.58(16) . 5_766 ?
Ag1 Cl1 Rb1 85.91(8) . 1_565 ?
Ag1 Cl1 Rb2 79.65(9) . 6_656 ?
Ag1 Cl1 Rb2 79.65(9) . 6_666 ?
Rb1 Cl1 Rb1 104.38(9) 1_565 5_766 ?
Rb1 Cl1 Rb1 104.38(9) . 5_766 ?
Rb1 Cl1 Rb1 87.40(10) . 1_565 ?
Rb1 Cl1 Rb2 165.52(11) 1_565 6_656 ?
Rb1 Cl1 Rb2 89.67(8) 5_766 6_656 ?
Rb1 Cl1 Rb2 165.52(11) . 6_666 ?
Rb1 Cl1 Rb2 92.53(3) 1_565 6_666 ?
Rb1 Cl1 Rb2 92.53(3) . 6_656 ?
Rb1 Cl1 Rb2 89.67(8) 5_766 6_666 ?
Rb2 Cl1 Rb2 83.93(10) 6_656 6_666 ?
Ag1 Cl2 Ag1 118.13(15) 1_545 . ?
Ag1 Cl2 Rb1 162.73(12) 1_545 5_666 ?
Ag1 Cl2 Rb1 162.73(12) . 5_656 ?
Ag1 Cl2 Rb1 81.48(9) 1_545 . ?
Ag1 Cl2 Rb1 78.81(4) . 5_666 ?
Ag1 Cl2 Rb1 81.48(9) . . ?
Ag1 Cl2 Rb1 78.81(4) 1_545 5_656 ?
Ag1 Cl2 Rb2 80.64(9) . . ?
Ag1 Cl2 Rb2 80.64(9) 1_545 . ?
Rb1 Cl2 Rb1 105.79(9) 5_666 . ?
Rb1 Cl2 Rb1 105.79(9) 5_656 . ?
Rb1 Cl2 Rb1 84.10(9) 5_656 5_666 ?
Rb1 Cl2 Rb2 100.12(9) 5_656 . ?
Rb1 Cl2 Rb2 100.12(9) 5_666 . ?
Rb2 Cl2 Rb1 144.82(12) . . ?
Ag1 Cl3 Rb1 172.47(14) . 2_664 ?
Ag1 Cl3 Rb2 80.35(8) . 6_666 ?
Ag1 Cl3 Rb2 80.35(8) . 6_656 ?
Ag1 Cl3 Rb2 83.37(9) . . ?
Ag1 Cl3 Rb2 83.37(9) . 1_565 ?
Rb1 Cl3 Rb2 91.11(8) 2_664 . ?
Rb1 Cl3 Rb2 105.07(9) 2_664 6_666 ?
Rb1 Cl3 Rb2 91.11(8) 2_664 1_565 ?
Rb1 Cl3 Rb2 105.07(9) 2_664 6_656 ?
Rb2 Cl3 Rb2 163.71(12) 6_666 . ?
Rb2 Cl3 Rb2 92.33(2) 6_666 1_565 ?
Rb2 Cl3 Rb2 85.35(9) . 1_565 ?
Rb2 Cl3 Rb2 163.71(12) 6_656 1_565 ?
Rb2 Cl3 Rb2 85.38(9) 6_666 6_656 ?
Rb2 Cl3 Rb2 92.33(2) 6_656 . ?

loop_
_axis.id
_axis.system
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source abstract . source . . . 0.99999981 0.00000000 -0.00060842
omega abstract rotation goniometer -1 . -0.21212000 0.00000000 0.00000000
1.00000000
kappa abstract rotation goniometer -1 omega 0.71076000 -0.76528844 0.00000000
0.64368750
phi abstract rotation goniometer -1 kappa . -0.00001047 0.00000000 1.00000000
theta abstract rotation goniometer -1 . 0.00250000 0.00000000 0.00000000
1.00000000
matrixX abstract general general . phi . 1.00000000 0.00000000 0.00000000
matrixY abstract general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ abstract general general . phi . 0.00000000 0.00000000 1.00000000
dacX abstract translation general . phi . 0.00000000 1.00000000 0.00000000
dacY abstract translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ abstract translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_exptl_crystal_mounting_method 
;
The crystal was loaded into a diamond anvil cell alongside a ruby sphere, using
Daphne-7575 as the pressure transmitting medium. The collection was conducted 
at 293 K at 1.45 GPa.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.723
_oxdiff_exptl_absorpt_empirical_full_min 0.714
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2024ncs0941_04
_database_code_depnum_ccdc_archive 'CCDC 2498643'
loop_
_audit_author_name
_audit_author_address
'Alexandra Longcake'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_PLAT029_2024ncs0941_04      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.549 Why?  
RESPONSE: This collection was conducted inside a Diamond Anvil Cell (DAC) at
2.55(5) GPa. The completeness of the dataset is limited by the opening angle of 
the DAC (~40 degrees).
;
_vrf_PLAT911_2024ncs0941_04      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        252 Report
RESPONSE: This collection was conducted inside a Diamond Anvil Cell (DAC) at
2.55(5) GPa. The completeness of the dataset is limited by the opening angle of 
the DAC (~40 degrees).
;
# end Validation Reply Form
#==============================================================================
_audit_creation_date             2025-04-09
_audit_creation_method           
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         '0.5(Ag2 Cl6 Rb4)'
_chemical_formula_sum            'Ag Cl3 Rb2'
_chemical_formula_weight         385.16
_chemical_melting_point          .
_chemical_oxdiff_formula         Rb2AgCl3
_chemical_oxdiff_usercomment     'colourless block, Daphne-7575, ruby=695.14nm'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.8044(9)
_cell_length_b                   4.35450(18)
_cell_length_c                   17.204(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     659.57(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4154
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       2550000
_cell_measurement_theta_max      25.4060
_cell_measurement_theta_min      2.5900
_shelx_estimated_absorpt_T_max   0.398
_shelx_estimated_absorpt_T_min   0.117
_exptl_absorpt_coefficient_mu    18.796
_exptl_absorpt_correction_T_max  0.01023
_exptl_absorpt_correction_T_min  0.00186
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.104a (Rigaku Oxford Diffraction, 2025)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.879
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.549
_diffrn_reflns_Laue_measured_fraction_max 0.543
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7373
_diffrn_reflns_point_group_measured_fraction_full 0.549
_diffrn_reflns_point_group_measured_fraction_max 0.543
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.723
_diffrn_reflns_theta_min         2.599
_diffrn_ambient_environment      Daphne-7575
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         2550000
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.549
_diffrn_measured_fraction_theta_max 0.543
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  28.00   0.50    3.00    --  -17.77 -40.00-167.00  108
  2  ω    -35.00  44.00   0.50    3.00    --  -17.77 -13.00   3.00  158
  3  ω    -10.00  33.00   0.50    3.00    --  -17.77 -82.00  29.00   86
  4  ω    -61.00  16.00   0.50    3.00    --  -17.77  67.00 157.00  154
  5  ω      5.00  50.00   0.50    3.00    --  -17.77-114.00-135.00   90
  6  ω    -22.00  56.00   0.50    3.00    --   18.55 -53.00  17.00  156
  7  ω    -30.00  16.00   0.50    3.00    --   18.55  38.00-180.00   92
  8  ω    -27.00  26.00   0.50    3.00    --   18.55  40.00 -12.00  106
  9  ω    -22.00  56.00   0.50    3.00    --   18.55 -53.00  17.00  156
 10  ω      5.00  83.00   0.50    3.00    --   18.55-114.00  45.00  156
 11  ω    -30.00  -9.00   0.50    3.00    --   18.55  77.00 150.00   42
 12  ω    -30.00  -9.00   0.50    3.00    --   18.55  77.00 -30.00   42
 13  ω      9.00  65.00   0.50    3.00    --   18.55 -77.00-150.00  112
 14  ω    -26.00  28.00   0.50    3.00    --  -17.77 -40.00  12.00  108
 15  ω    -36.00 -16.00   0.50    3.00    --  -17.77  38.00 -30.00   40
 16  ω    -27.00  10.00   0.50    3.00    --  -17.77 -19.00-180.00   74
 17  ω    -38.00  -9.00   0.50    3.00    --  -17.77  77.00 -30.00   58
 18  ω     30.00  71.00   0.50    3.00    --   18.55 -99.00-150.00   82
 19  ω    -18.00   4.00   0.50    3.00    --   18.55  57.00 -60.00   44
 20  ω     68.00 105.00   0.50    3.00    --   18.55 178.00 -60.00   74
 21  ω     30.00  63.00   0.50    3.00    --   18.55 -99.00-120.00   66
 22  ω     59.00 105.00   0.50    3.00    --   18.55 178.00 -90.00   92
 23  ω     30.00  63.00   0.50    3.00    --   18.55 -99.00  30.00   66
 24  ω    -60.00  16.00   0.50    3.00    --  -17.77  38.00-180.00  152
 25  ω    -55.00 -11.00   0.50    3.00    --  -17.77  53.00 -17.00   88
 26  ω    -32.00  47.00   0.50    3.00    --   18.55 -26.00-171.00  158
 27  ω     68.00 105.00   0.50    3.00    --   18.55 178.00 120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0552775000
_diffrn_orient_matrix_UB_12      -0.0020942000
_diffrn_orient_matrix_UB_13      0.0299748000
_diffrn_orient_matrix_UB_21      0.0470100000
_diffrn_orient_matrix_UB_22      0.0956332000
_diffrn_orient_matrix_UB_23      0.0231540000
_diffrn_orient_matrix_UB_31      -0.0349926000
_diffrn_orient_matrix_UB_32      0.1318240000
_diffrn_orient_matrix_UB_33      -0.0162984000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          
;
Because this is a high pressure dataset, the resolution of the 
data were limited to 0.82 angstroms during reduction. The opening 
angle of the DAC was defined to be 37 degrees during reduction. During 
refinalisation, an Rint frame filter of 0.4 was applied.
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                378
_reflns_number_total             388
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.296
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         388
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1052P)²+0.9759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1532
_refine_special_details          
;
The structure was solved by importing a reference model that was collected
inside of the DAC at the previous pressure point. All atoms were refined 
using anisotropic displacement parameters. A global rigid bond restraint 
was applied to the model.
;
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.62315(17) 0.750000 0.36619(9) 0.0556(7) Uani 1 2 d S T P . .
Rb1 Rb 0.7560(2) 0.250000 0.54096(10) 0.0478(7) Uani 1 2 d S T P . .
Rb2 Rb 0.4382(2) 0.250000 0.20950(10) 0.0488(7) Uani 1 2 d S T P . .
Cl1 Cl 0.8881(5) 0.750000 0.4278(3) 0.0494(11) Uani 1 2 d S T P . .
Cl2 Cl 0.4913(5) 0.250000 0.4027(3) 0.0514(11) Uani 1 2 d S T P . .
Cl3 Cl 0.7048(5) 0.750000 0.2231(3) 0.0506(11) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Rb1 3.701(2) 5_666 ?
Ag1 Rb1 3.8921(19) . ?
Ag1 Rb1 3.892(2) 1_565 ?
Ag1 Rb2 3.829(2) 1_565 ?
Ag1 Rb2 3.7588(18) 6_666 ?
Ag1 Rb2 3.7588(18) 6_656 ?
Ag1 Rb2 3.829(2) . ?
Ag1 Cl1 2.563(5) . ?
Ag1 Cl2 2.546(3) 1_565 ?
Ag1 Cl2 2.546(3) . ?
Ag1 Cl3 2.564(5) . ?
Rb1 Rb1 4.35450(18) 1_545 ?
Rb1 Rb1 4.35450(18) 1_565 ?
Rb1 Cl1 3.143(4) . ?
Rb1 Cl1 3.143(4) 1_545 ?
Rb1 Cl1 3.179(5) 5_766 ?
Rb1 Cl2 3.228(4) 5_666 ?
Rb1 Cl2 3.228(4) 5_656 ?
Rb1 Cl2 3.330(5) . ?
Rb1 Cl3 3.153(5) 2_665 ?
Rb2 Rb2 4.35450(18) 1_565 ?
Rb2 Cl1 3.243(4) 6_546 ?
Rb2 Cl1 3.243(4) 6_556 ?
Rb2 Cl2 3.357(5) . ?
Rb2 Cl3 3.210(4) 1_545 ?
Rb2 Cl3 3.210(4) . ?
Rb2 Cl3 3.211(4) 6_546 ?
Rb2 Cl3 3.211(4) 6_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rb1 Ag1 Rb1 86.42(4) 5_666 1_565 ?
Rb1 Ag1 Rb1 86.42(4) 5_666 . ?
Rb1 Ag1 Rb1 68.03(4) 1_565 . ?
Rb1 Ag1 Rb2 85.42(4) 5_666 1_565 ?
Rb1 Ag1 Rb2 144.60(2) 5_666 6_656 ?
Rb1 Ag1 Rb2 144.60(2) 5_666 6_666 ?
Rb1 Ag1 Rb2 85.42(4) 5_666 . ?
Rb2 Ag1 Rb1 73.85(4) 6_656 . ?
Rb2 Ag1 Rb1 110.71(2) . . ?
Rb2 Ag1 Rb1 111.71(5) 6_666 . ?
Rb2 Ag1 Rb1 110.71(2) 1_565 1_565 ?
Rb2 Ag1 Rb1 73.85(4) 6_666 1_565 ?
Rb2 Ag1 Rb1 171.82(6) . 1_565 ?
Rb2 Ag1 Rb1 111.71(5) 6_656 1_565 ?
Rb2 Ag1 Rb1 171.82(6) 1_565 . ?
Rb2 Ag1 Rb2 70.80(4) 6_666 6_656 ?
Rb2 Ag1 Rb2 69.31(4) . 1_565 ?
Rb2 Ag1 Rb2 113.54(4) 6_656 1_565 ?
Rb2 Ag1 Rb2 113.54(4) 6_666 . ?
Rb2 Ag1 Rb2 74.96(2) 6_656 . ?
Rb2 Ag1 Rb2 74.96(2) 6_666 1_565 ?
Cl1 Ag1 Rb1 129.98(12) . 5_666 ?
Cl1 Ag1 Rb1 53.61(8) . . ?
Cl1 Ag1 Rb1 53.61(8) . 1_565 ?
Cl1 Ag1 Rb2 58.11(9) . 6_656 ?
Cl1 Ag1 Rb2 58.11(9) . 6_666 ?
Cl1 Ag1 Rb2 132.74(8) . . ?
Cl1 Ag1 Rb2 132.74(8) . 1_565 ?
Cl1 Ag1 Cl3 98.18(16) . . ?
Cl2 Ag1 Rb1 57.86(11) 1_565 1_565 ?
Cl2 Ag1 Rb1 57.87(11) . . ?
Cl2 Ag1 Rb1 115.13(12) 1_565 . ?
Cl2 Ag1 Rb1 115.13(12) . 1_565 ?
Cl2 Ag1 Rb1 58.81(10) 1_565 5_666 ?
Cl2 Ag1 Rb1 58.81(10) . 5_666 ?
Cl2 Ag1 Rb2 85.80(9) . 6_656 ?
Cl2 Ag1 Rb2 85.80(9) 1_565 6_666 ?
Cl2 Ag1 Rb2 59.57(11) . . ?
Cl2 Ag1 Rb2 156.53(10) 1_565 6_656 ?
Cl2 Ag1 Rb2 156.53(10) . 6_666 ?
Cl2 Ag1 Rb2 117.77(12) . 1_565 ?
Cl2 Ag1 Rb2 59.57(11) 1_565 1_565 ?
Cl2 Ag1 Rb2 117.77(12) 1_565 . ?
Cl2 Ag1 Cl1 108.24(12) 1_565 . ?
Cl2 Ag1 Cl1 108.24(12) . . ?
Cl2 Ag1 Cl2 117.53(19) 1_565 . ?
Cl2 Ag1 Cl3 111.39(12) . . ?
Cl2 Ag1 Cl3 111.39(12) 1_565 . ?
Cl3 Ag1 Rb1 131.10(8) . 1_565 ?
Cl3 Ag1 Rb1 131.10(8) . . ?
Cl3 Ag1 Rb1 131.84(12) . 5_666 ?
Cl3 Ag1 Rb2 57.36(9) . 6_666 ?
Cl3 Ag1 Rb2 57.36(9) . 6_656 ?
Cl3 Ag1 Rb2 56.17(9) . 1_565 ?
Cl3 Ag1 Rb2 56.17(9) . . ?
Ag1 Rb1 Ag1 68.03(4) 1_545 . ?
Ag1 Rb1 Ag1 93.58(4) 5_666 1_545 ?
Ag1 Rb1 Ag1 93.58(4) 5_666 . ?
Ag1 Rb1 Rb1 55.98(2) 1_545 1_545 ?
Ag1 Rb1 Rb1 90.0 5_666 1_545 ?
Ag1 Rb1 Rb1 55.985(19) . 1_565 ?
Ag1 Rb1 Rb1 90.0 5_666 1_565 ?
Ag1 Rb1 Rb1 124.015(19) 1_545 1_565 ?
Ag1 Rb1 Rb1 124.014(19) . 1_545 ?
Rb1 Rb1 Rb1 180.0 1_565 1_545 ?
Cl1 Rb1 Ag1 144.71(11) 5_766 5_666 ?
Cl1 Rb1 Ag1 115.25(8) 5_766 1_545 ?
Cl1 Rb1 Ag1 91.17(8) . 1_545 ?
Cl1 Rb1 Ag1 126.94(8) . 5_666 ?
Cl1 Rb1 Ag1 41.01(8) . . ?
Cl1 Rb1 Ag1 41.02(8) 1_545 1_545 ?
Cl1 Rb1 Ag1 115.25(8) 5_766 . ?
Cl1 Rb1 Ag1 126.94(8) 1_545 5_666 ?
Cl1 Rb1 Ag1 91.17(8) 1_545 . ?
Cl1 Rb1 Rb1 133.84(6) 1_545 1_565 ?
Cl1 Rb1 Rb1 46.16(6) 1_545 1_545 ?
Cl1 Rb1 Rb1 90.0 5_766 1_545 ?
Cl1 Rb1 Rb1 133.84(6) . 1_545 ?
Cl1 Rb1 Rb1 90.0 5_766 1_565 ?
Cl1 Rb1 Rb1 46.16(6) . 1_565 ?
Cl1 Rb1 Cl1 74.92(11) . 5_766 ?
Cl1 Rb1 Cl1 74.91(11) 1_545 5_766 ?
Cl1 Rb1 Cl1 87.68(13) 1_545 . ?
Cl1 Rb1 Cl2 144.14(13) 5_766 . ?
Cl1 Rb1 Cl2 154.51(13) . 5_656 ?
Cl1 Rb1 Cl2 79.45(9) . . ?
Cl1 Rb1 Cl2 88.18(9) 1_545 5_656 ?
Cl1 Rb1 Cl2 154.51(13) 1_545 5_666 ?
Cl1 Rb1 Cl2 79.45(9) 1_545 . ?
Cl1 Rb1 Cl2 88.18(9) . 5_666 ?
Cl1 Rb1 Cl2 127.89(9) 5_766 5_656 ?
Cl1 Rb1 Cl2 127.89(9) 5_766 5_666 ?
Cl1 Rb1 Cl3 125.09(9) 1_545 2_665 ?
Cl1 Rb1 Cl3 125.09(9) . 2_665 ?
Cl2 Rb1 Ag1 42.44(6) 5_666 5_666 ?
Cl2 Rb1 Ag1 40.35(4) . . ?
Cl2 Rb1 Ag1 69.63(9) 5_666 . ?
Cl2 Rb1 Ag1 42.44(6) 5_656 5_666 ?
Cl2 Rb1 Ag1 71.15(9) . 5_666 ?
Cl2 Rb1 Ag1 69.63(9) 5_656 1_545 ?
Cl2 Rb1 Ag1 113.99(9) 5_666 1_545 ?
Cl2 Rb1 Ag1 40.35(4) . 1_545 ?
Cl2 Rb1 Ag1 113.99(9) 5_656 . ?
Cl2 Rb1 Rb1 90.0 . 1_545 ?
Cl2 Rb1 Rb1 47.58(6) 5_656 1_545 ?
Cl2 Rb1 Rb1 90.0 . 1_565 ?
Cl2 Rb1 Rb1 132.42(6) 5_656 1_565 ?
Cl2 Rb1 Rb1 47.58(6) 5_666 1_565 ?
Cl2 Rb1 Rb1 132.42(6) 5_666 1_545 ?
Cl2 Rb1 Cl2 75.07(11) 5_656 . ?
Cl2 Rb1 Cl2 75.07(11) 5_666 . ?
Cl2 Rb1 Cl2 84.84(13) 5_656 5_666 ?
Cl3 Rb1 Ag1 143.21(4) 2_665 1_545 ?
Cl3 Rb1 Ag1 70.72(10) 2_665 5_666 ?
Cl3 Rb1 Ag1 143.21(4) 2_665 . ?
Cl3 Rb1 Rb1 90.0 2_665 1_545 ?
Cl3 Rb1 Rb1 90.0 2_665 1_565 ?
Cl3 Rb1 Cl1 73.99(13) 2_665 5_766 ?
Cl3 Rb1 Cl2 77.03(12) 2_665 5_666 ?
Cl3 Rb1 Cl2 77.03(12) 2_665 5_656 ?
Cl3 Rb1 Cl2 141.87(13) 2_665 . ?
Ag1 Rb2 Ag1 103.20(3) 6_556 . ?
Ag1 Rb2 Ag1 103.20(3) 6_546 1_545 ?
Ag1 Rb2 Ag1 152.52(6) 6_556 1_545 ?
Ag1 Rb2 Ag1 69.31(4) . 1_545 ?
Ag1 Rb2 Ag1 152.52(6) 6_546 . ?
Ag1 Rb2 Ag1 70.79(4) 6_546 6_556 ?
Ag1 Rb2 Rb2 54.60(2) 6_556 1_565 ?
Ag1 Rb2 Rb2 55.35(2) . 1_565 ?
Ag1 Rb2 Rb2 124.66(2) 1_545 1_565 ?
Ag1 Rb2 Rb2 125.40(2) 6_546 1_565 ?
Cl1 Rb2 Ag1 92.07(8) 6_556 6_546 ?
Cl1 Rb2 Ag1 92.07(8) 6_546 6_556 ?
Cl1 Rb2 Ag1 100.90(6) 6_556 . ?
Cl1 Rb2 Ag1 162.28(9) 6_556 1_545 ?
Cl1 Rb2 Ag1 42.13(8) 6_546 6_546 ?
Cl1 Rb2 Ag1 162.28(9) 6_546 . ?
Cl1 Rb2 Ag1 42.13(8) 6_556 6_556 ?
Cl1 Rb2 Ag1 100.90(6) 6_546 1_545 ?
Cl1 Rb2 Rb2 47.83(6) 6_556 1_565 ?
Cl1 Rb2 Rb2 132.17(6) 6_546 1_565 ?
Cl1 Rb2 Cl1 84.34(12) 6_546 6_556 ?
Cl1 Rb2 Cl2 137.77(6) 6_556 . ?
Cl1 Rb2 Cl2 137.77(6) 6_546 . ?
Cl2 Rb2 Ag1 40.85(5) . . ?
Cl2 Rb2 Ag1 116.48(8) . 6_546 ?
Cl2 Rb2 Ag1 116.48(8) . 6_556 ?
Cl2 Rb2 Ag1 40.85(5) . 1_545 ?
Cl2 Rb2 Rb2 90.0 . 1_565 ?
Cl3 Rb2 Ag1 92.61(8) 6_556 6_546 ?
Cl3 Rb2 Ag1 92.61(8) 6_546 6_556 ?
Cl3 Rb2 Ag1 42.27(9) 6_556 6_556 ?
Cl3 Rb2 Ag1 91.33(8) . 1_545 ?
Cl3 Rb2 Ag1 99.90(6) . 6_556 ?
Cl3 Rb2 Ag1 163.27(9) . 6_546 ?
Cl3 Rb2 Ag1 91.33(8) 1_545 . ?
Cl3 Rb2 Ag1 41.57(9) 1_545 1_545 ?
Cl3 Rb2 Ag1 163.27(9) 1_545 6_556 ?
Cl3 Rb2 Ag1 68.43(9) 6_546 1_545 ?
Cl3 Rb2 Ag1 113.81(11) 6_546 . ?
Cl3 Rb2 Ag1 99.90(6) 1_545 6_546 ?
Cl3 Rb2 Ag1 68.43(9) 6_556 . ?
Cl3 Rb2 Ag1 41.57(9) . . ?
Cl3 Rb2 Ag1 42.27(9) 6_546 6_546 ?
Cl3 Rb2 Ag1 113.81(11) 6_556 1_545 ?
Cl3 Rb2 Rb2 132.71(6) 1_545 1_565 ?
Cl3 Rb2 Rb2 47.30(6) 6_556 1_565 ?
Cl3 Rb2 Rb2 47.29(6) . 1_565 ?
Cl3 Rb2 Rb2 132.70(6) 6_546 1_565 ?
Cl3 Rb2 Cl1 73.79(10) 6_556 6_556 ?
Cl3 Rb2 Cl1 129.15(12) 6_556 6_546 ?
Cl3 Rb2 Cl1 73.79(10) 6_546 6_546 ?
Cl3 Rb2 Cl1 127.44(12) 1_545 6_556 ?
Cl3 Rb2 Cl1 129.15(12) 6_546 6_556 ?
Cl3 Rb2 Cl1 72.38(10) 1_545 6_546 ?
Cl3 Rb2 Cl1 127.44(12) . 6_546 ?
Cl3 Rb2 Cl1 72.38(10) . 6_556 ?
Cl3 Rb2 Cl2 74.43(12) 6_556 . ?
Cl3 Rb2 Cl2 79.97(11) . . ?
Cl3 Rb2 Cl2 74.43(12) 6_546 . ?
Cl3 Rb2 Cl2 79.97(11) 1_545 . ?
Cl3 Rb2 Cl3 85.41(12) 1_545 . ?
Cl3 Rb2 Cl3 154.37(7) . 6_546 ?
Cl3 Rb2 Cl3 85.40(12) 6_546 6_556 ?
Cl3 Rb2 Cl3 88.95(3) . 6_556 ?
Cl3 Rb2 Cl3 154.37(7) 1_545 6_556 ?
Cl3 Rb2 Cl3 88.95(3) 1_545 6_546 ?
Ag1 Cl1 Rb1 165.3(2) . 5_766 ?
Ag1 Cl1 Rb1 85.38(11) . . ?
Ag1 Cl1 Rb1 85.38(11) . 1_565 ?
Ag1 Cl1 Rb2 79.76(12) . 6_666 ?
Ag1 Cl1 Rb2 79.76(12) . 6_656 ?
Rb1 Cl1 Rb1 87.68(13) 1_565 . ?
Rb1 Cl1 Rb1 105.08(11) 1_565 5_766 ?
Rb1 Cl1 Rb1 105.08(11) . 5_766 ?
Rb1 Cl1 Rb2 165.10(16) 1_565 6_656 ?
Rb1 Cl1 Rb2 165.10(16) . 6_666 ?
Rb1 Cl1 Rb2 92.08(4) 1_565 6_666 ?
Rb1 Cl1 Rb2 92.08(4) . 6_656 ?
Rb1 Cl1 Rb2 89.37(10) 5_766 6_656 ?
Rb1 Cl1 Rb2 89.37(10) 5_766 6_666 ?
Rb2 Cl1 Rb2 84.34(12) 6_656 6_666 ?
Ag1 Cl2 Ag1 117.53(19) 1_545 . ?
Ag1 Cl2 Rb1 78.75(5) . 5_666 ?
Ag1 Cl2 Rb1 78.75(5) 1_545 5_656 ?
Ag1 Cl2 Rb1 81.78(12) . . ?
Ag1 Cl2 Rb1 163.42(15) . 5_656 ?
Ag1 Cl2 Rb1 163.42(15) 1_545 5_666 ?
Ag1 Cl2 Rb1 81.78(12) 1_545 . ?
Ag1 Cl2 Rb2 79.58(12) . . ?
Ag1 Cl2 Rb2 79.58(12) 1_545 . ?
Rb1 Cl2 Rb1 104.93(11) 5_666 . ?
Rb1 Cl2 Rb1 104.93(11) 5_656 . ?
Rb1 Cl2 Rb1 84.84(13) 5_656 5_666 ?
Rb1 Cl2 Rb2 101.73(12) 5_666 . ?
Rb1 Cl2 Rb2 143.58(16) . . ?
Rb1 Cl2 Rb2 101.73(12) 5_656 . ?
Ag1 Cl3 Rb1 170.0(2) . 2_664 ?
Ag1 Cl3 Rb2 80.37(12) . 6_666 ?
Ag1 Cl3 Rb2 80.37(12) . 6_656 ?
Ag1 Cl3 Rb2 82.25(12) . . ?
Ag1 Cl3 Rb2 82.25(12) . 1_565 ?
Rb1 Cl3 Rb2 90.44(11) 2_664 . ?
Rb1 Cl3 Rb2 106.78(12) 2_664 6_656 ?
Rb1 Cl3 Rb2 106.78(12) 2_664 6_666 ?
Rb1 Cl3 Rb2 90.43(11) 2_664 1_565 ?
Rb2 Cl3 Rb2 162.62(17) 1_565 6_656 ?
Rb2 Cl3 Rb2 162.62(17) . 6_666 ?
Rb2 Cl3 Rb2 91.97(3) . 6_656 ?
Rb2 Cl3 Rb2 85.40(12) 6_666 6_656 ?
Rb2 Cl3 Rb2 85.41(12) . 1_565 ?
Rb2 Cl3 Rb2 91.97(3) 1_565 6_666 ?

loop_
_axis.id
_axis.system
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source abstract . source . . . 0.99999981 0.00000000 -0.00060842
omega abstract rotation goniometer -1 . -0.21212000 0.00000000 0.00000000
1.00000000
kappa abstract rotation goniometer -1 omega 0.71076000 -0.76528844 0.00000000
0.64368750
phi abstract rotation goniometer -1 kappa . -0.00001047 0.00000000 1.00000000
theta abstract rotation goniometer -1 . 0.00250000 0.00000000 0.00000000
1.00000000
matrixX abstract general general . phi . 1.00000000 0.00000000 0.00000000
matrixY abstract general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ abstract general general . phi . 0.00000000 0.00000000 1.00000000
dacX abstract translation general . phi . 0.00000000 1.00000000 0.00000000
dacY abstract translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ abstract translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_exptl_crystal_mounting_method 
;
The crystal was loaded into a diamond anvil cell alongside a ruby sphere, using
Daphne-7575 as the pressure transmitting medium. The collection was conducted 
at 293 K at 2.55(5) GPa.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.000
_oxdiff_exptl_absorpt_empirical_full_min 0.606
