# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_240624RAL_AKOPOV_RH-403_100K_Mo_auto
_database_code_depnum_ccdc_archive 'CCDC 2381629'
loop_
_audit_author_name
_audit_author_address
'Roger Lalancette'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2024-09-03 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_240624RAL_AKOPOV_RH-403_100K_Mo_auto 
;
PROBLEM: Check Calcd Resid. Dens. 2.69Ang From Br1 -4.18 eA-3
RESPONSE: This negative electron density must result from poor
termination errors in the refinement. This has to be a bromine
atom.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br12 Sn2, 4(Rb)'
_chemical_formula_sum            'Br12 Rb4 Sn2'
_chemical_formula_weight         1538.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   10.5767(6)
_cell_length_b                   10.5767(6)
_cell_length_c                   10.5767(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1183.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    1099
_cell_measurement_theta_min      3.342
_cell_measurement_theta_max      46.114

_exptl_crystal_description       block
_exptl_crystal_colour            amber
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.317
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.148
_exptl_absorpt_coefficient_mu    30.531
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.03738
_exptl_absorpt_correction_T_max  0.10205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.489
_oxdiff_exptl_absorpt_empirical_full_max 5.864
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      101(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            2061
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.336
_diffrn_reflns_theta_max         29.816
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             121
_reflns_number_gt                120
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+10.4581P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         121
_refine_ls_number_parameters     6
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_restrained_S_all      1.247
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.25465(7) 0.500000 0.500000 0.0116(4) Uani 1 8 d S T P . .
Sn1 Sn 0.500000 0.500000 0.500000 0.0039(4) Uani 1 48 d S T P . .
Rb1 Rb 0.250000 0.250000 0.250000 0.0124(4) Uani 1 24 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0051(4) 0.0149(4) 0.0149(4) 0.000 0.000 0.000
Sn1 0.0039(4) 0.0039(4) 0.0039(4) 0.000 0.000 0.000
Rb1 0.0124(4) 0.0124(4) 0.0124(4) 0.000 0.000 0.000

_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
Br1 Sn1 2.5950(8) . ?
Br1 Rb1 3.7398(2) . ?
Br1 Rb1 3.7398(2) 25 ?
Br1 Rb1 3.7398(2) 169_556 ?
Br1 Rb1 3.7398(2) 145_565 ?

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
Sn1 Br1 Rb1 90.753(12) . . ?
Sn1 Br1 Rb1 90.753(12) . 25 ?
Rb1 Br1 Rb1 178.49(2) . 25 ?
Sn1 Br1 Rb1 90.753(12) . 169_556 ?
Rb1 Br1 Rb1 90.0 . 169_556 ?
Rb1 Br1 Rb1 90.0 25 169_556 ?
Sn1 Br1 Rb1 90.753(12) . 145_565 ?
Rb1 Br1 Rb1 90.0 . 145_565 ?
Rb1 Br1 Rb1 90.0 25 145_565 ?
Rb1 Br1 Rb1 178.49(2) 169_556 145_565 ?
Br1 Sn1 Br1 90.0 . 105_666 ?
Br1 Sn1 Br1 180.0 . 97_666 ?
Br1 Sn1 Br1 90.0 105_666 97_666 ?
Br1 Sn1 Br1 90.0 . 5 ?
Br1 Sn1 Br1 90.0 105_666 5 ?
Br1 Sn1 Br1 90.0 97_666 5 ?
Br1 Sn1 Br1 90.0 . 101_666 ?
Br1 Sn1 Br1 90.0 105_666 101_666 ?
Br1 Sn1 Br1 90.0 97_666 101_666 ?
Br1 Sn1 Br1 180.0 5 101_666 ?
Br1 Sn1 Br1 90.0 . 9 ?
Br1 Sn1 Br1 180.0 105_666 9 ?
Br1 Sn1 Br1 90.0 97_666 9 ?
Br1 Sn1 Br1 90.0 5 9 ?
Br1 Sn1 Br1 90.0 101_666 9 ?
Br1 Rb1 Br1 119.994(1) 9 53_454 ?
Br1 Rb1 Br1 119.994(1) 9 25_544 ?
Br1 Rb1 Br1 61.23(2) 53_454 25_544 ?
Br1 Rb1 Br1 58.77(2) 9 5 ?
Br1 Rb1 Br1 178.49(2) 53_454 5 ?
Br1 Rb1 Br1 120.0 25_544 5 ?
Br1 Rb1 Br1 178.49(2) 9 81_445 ?
Br1 Rb1 Br1 61.23(2) 53_454 81_445 ?
Br1 Rb1 Br1 61.23(2) 25_544 81_445 ?
Br1 Rb1 Br1 120.0 5 81_445 ?
Br1 Rb1 Br1 58.77(2) 9 . ?
Br1 Rb1 Br1 120.0 53_454 . ?
Br1 Rb1 Br1 178.49(2) 25_544 . ?
Br1 Rb1 Br1 58.77(2) 5 . ?
Br1 Rb1 Br1 120.0 81_445 . ?
Br1 Rb1 Br1 90.0 9 153_565 ?
Br1 Rb1 Br1 58.77(2) 53_454 153_565 ?
Br1 Rb1 Br1 120.0 25_544 153_565 ?
Br1 Rb1 Br1 120.0 5 153_565 ?
Br1 Rb1 Br1 90.0 81_445 153_565 ?
Br1 Rb1 Br1 61.23(2) . 153_565 ?
Br1 Rb1 Br1 90.0 9 129_655 ?
Br1 Rb1 Br1 120.0 53_454 129_655 ?
Br1 Rb1 Br1 58.77(2) 25_544 129_655 ?
Br1 Rb1 Br1 61.23(2) 5 129_655 ?
Br1 Rb1 Br1 90.0 81_445 129_655 ?
Br1 Rb1 Br1 120.0 . 129_655 ?
Br1 Rb1 Br1 178.49(2) 153_565 129_655 ?
Br1 Rb1 Br1 120.0 9 169_556 ?
Br1 Rb1 Br1 120.0 53_454 169_556 ?
Br1 Rb1 Br1 90.0 25_544 169_556 ?
Br1 Rb1 Br1 61.23(2) 5 169_556 ?
Br1 Rb1 Br1 58.77(2) 81_445 169_556 ?
Br1 Rb1 Br1 90.0 . 169_556 ?
Br1 Rb1 Br1 120.0 153_565 169_556 ?
Br1 Rb1 Br1 61.23(2) 129_655 169_556 ?
Br1 Rb1 Br1 61.23(2) 9 125_655 ?
Br1 Rb1 Br1 90.0 53_454 125_655 ?
Br1 Rb1 Br1 58.77(2) 25_544 125_655 ?
Br1 Rb1 Br1 90.0 5 125_655 ?
Br1 Rb1 Br1 120.0 81_445 125_655 ?
Br1 Rb1 Br1 120.0 . 125_655 ?
Br1 Rb1 Br1 120.0 153_565 125_655 ?
Br1 Rb1 Br1 58.77(2) 129_655 125_655 ?
Br1 Rb1 Br1 120.0 169_556 125_655 ?
Br1 Rb1 Br1 61.23(2) 9 145_565 ?
Br1 Rb1 Br1 58.77(2) 53_454 145_565 ?
Br1 Rb1 Br1 90.0 25_544 145_565 ?
Br1 Rb1 Br1 120.0 5 145_565 ?
Br1 Rb1 Br1 120.0 81_445 145_565 ?
Br1 Rb1 Br1 90.0 . 145_565 ?
Br1 Rb1 Br1 58.77(2) 153_565 145_565 ?
Br1 Rb1 Br1 120.0 129_655 145_565 ?
Br1 Rb1 Br1 178.49(2) 169_556 145_565 ?
Br1 Rb1 Br1 61.23(2) 125_655 145_565 ?
Br1 Rb1 Br1 120.0 9 173_556 ?
Br1 Rb1 Br1 90.0 53_454 173_556 ?
Br1 Rb1 Br1 120.0 25_544 173_556 ?
Br1 Rb1 Br1 90.0 5 173_556 ?
Br1 Rb1 Br1 58.77(2) 81_445 173_556 ?
Br1 Rb1 Br1 61.23(2) . 173_556 ?
Br1 Rb1 Br1 61.23(2) 153_565 173_556 ?
Br1 Rb1 Br1 120.0 129_655 173_556 ?
Br1 Rb1 Br1 58.77(2) 169_556 173_556 ?
Br1 Rb1 Br1 178.49(2) 125_655 173_556 ?
Br1 Rb1 Br1 120.0 145_565 173_556 ?

_refine_diff_density_max         1.558
_refine_diff_density_min         -1.908
_refine_diff_density_rms         0.247

_shelx_res_file                  
;
TITL 240624ral_akopov_rh-403_100k_mo_auto_a.res in Fm-3m
    240624RAL_AKOPOV_RH-403_100K_Mo_auto.res
    created by SHELXL-2019/1 at 14:05:31 on 23-Aug-2024
CELL 0.71073 10.5767 10.5767 10.5767 90 90 90
ZERR 1 0.0006 0.0006 0.0006 0 0 0
LATT 4
SYMM -X,-Y,+Z
SYMM -X,+Y,-Z
SYMM +X,-Y,-Z
SYMM +Z,+X,+Y
SYMM +Z,-X,-Y
SYMM -Z,-X,+Y
SYMM -Z,+X,-Y
SYMM +Y,+Z,+X
SYMM -Y,+Z,-X
SYMM +Y,-Z,-X
SYMM -Y,-Z,+X
SYMM +Y,+X,-Z
SYMM -Y,-X,-Z
SYMM +Y,-X,+Z
SYMM -Y,+X,+Z
SYMM +X,+Z,-Y
SYMM -X,+Z,+Y
SYMM -X,-Z,-Y
SYMM +X,-Z,+Y
SYMM +Z,+Y,-X
SYMM +Z,-Y,+X
SYMM -Z,+Y,+X
SYMM -Z,-Y,-X
SFAC Br Rb Sn
UNIT 12  4  2
OMIT -2 60
L.S. 24
ACTA
FMAP 2
PLAN 3
TEMP -172
WGHT    0.035500   10.458100
FVAR       0.09702
BR1   1    0.254649    0.500000    0.500000    10.12500    0.00511    0.01487 =
         0.01487    0.00000    0.00000    0.00000
SN1   3    0.500000    0.500000    0.500000    10.02083    0.00394    0.00394 =
         0.00394    0.00000    0.00000    0.00000
RB1   2    0.250000    0.250000    0.250000    10.04167    0.01243    0.01243 =
         0.01243    0.00000    0.00000    0.00000
HKLF 4




REM  240624ral_akopov_rh-403_100k_mo_auto_a.res in Fm-3m
REM wR2 = 0.0686, GooF = S = 1.247, Restrained GooF = 1.247 for all data
REM R1 = 0.0301 for 120 Fo > 4sig(Fo) and 0.0306 for all 121 data
REM 6 parameters refined using 0 restraints

END

WGHT      0.0419      2.7404

REM Highest difference peak  1.558,  deepest hole -1.908,  1-sigma level  0.247
Q1    1   0.5000  0.5543  0.5543  10.25000  0.05    1.56
Q2    1   0.3688  0.1312  0.1312  10.16667  0.05    0.84
Q3    1   0.2991  0.5000  0.5554  10.50000  0.05    0.81
;
_shelx_res_checksum              43802
####################################################################### 
# 
# 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_240603RAL_AKOPOV_RH_502_100K_Mo
_database_code_depnum_ccdc_archive 'CCDC 2381630'
loop_
_audit_author_name
_audit_author_address
'Roger Lalancette'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2024-09-03 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl12 Sn 2, 4(Rb)'
_chemical_formula_sum            'Cl12 Rb4 Sn2'
_chemical_formula_weight         1004.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   10.0195(1)
_cell_length_b                   10.0195(1)
_cell_length_c                   10.0195(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1005.86(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    19072
_cell_measurement_theta_min      3.491
_cell_measurement_theta_max      53.738

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.317
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    13.671
_shelx_estimated_absorpt_T_min   0.205
_shelx_estimated_absorpt_T_max   0.408
_exptl_absorpt_correction_T_min  0.29680
_exptl_absorpt_correction_T_max  0.34670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.757
_oxdiff_exptl_absorpt_empirical_full_max 1.458
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      105(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            66053
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.522
_diffrn_reflns_theta_max         53.674
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             364
_reflns_number_gt                354
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+1.2318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         364
_refine_ls_number_parameters     6
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0162
_refine_ls_wR_factor_ref         0.0373
_refine_ls_wR_factor_gt          0.0363
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Sn01 Sn 0.500000 0.500000 0.500000 0.00943(4) Uani 1 48 d S T P . .
Rb02 Rb 0.750000 0.750000 0.750000 0.01449(6) Uani 1 24 d S T P . .
Cl03 Cl 0.74167(4) 0.500000 0.500000 0.01440(7) Uani 1 8 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn01 0.00943(4) 0.00943(4) 0.00943(4) 0.000 0.000 0.000
Rb02 0.01449(6) 0.01449(6) 0.01449(6) 0.000 0.000 0.000
Cl03 0.00974(12) 0.01672(10) 0.01672(10) 0.000 0.000 0.000

_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
Sn01 Cl03 2.4214(4) 105_666 ?
Sn01 Cl03 2.4214(4) 9 ?
Sn01 Cl03 2.4214(4) 101_666 ?
Sn01 Cl03 2.4214(4) 5 ?
Sn01 Cl03 2.4214(4) 97_666 ?
Sn01 Cl03 2.4214(4) . ?
Sn01 Rb02 4.33857(5) . ?
Sn01 Rb02 4.33857(5) 97_666 ?
Sn01 Rb02 4.33857(5) 73_445 ?
Sn01 Rb02 4.33857(5) 169_666 ?
Sn01 Rb02 4.33857(5) 121_666 ?
Sn01 Rb02 4.33857(5) 49_454 ?
Rb02 Cl03 3.54341(4) . ?
Rb02 Cl03 3.54341(4) 9 ?
Rb02 Cl03 3.54341(4) 5 ?
Rb02 Cl03 3.54341(3) 81 ?
Rb02 Cl03 3.54341(4) 53 ?
Rb02 Cl03 3.54341(4) 25 ?
Rb02 Cl03 3.54341(4) 173_666 ?
Rb02 Cl03 3.54341(4) 125_666 ?
Rb02 Cl03 3.54341(4) 169_666 ?
Rb02 Cl03 3.54341(4) 145_666 ?
Rb02 Cl03 3.54341(4) 153_666 ?
Rb02 Cl03 3.54341(4) 129_666 ?

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
Cl03 Sn01 Cl03 180.0 105_666 9 ?
Cl03 Sn01 Cl03 90.0 105_666 101_666 ?
Cl03 Sn01 Cl03 90.0 9 101_666 ?
Cl03 Sn01 Cl03 90.0 105_666 5 ?
Cl03 Sn01 Cl03 90.0 9 5 ?
Cl03 Sn01 Cl03 180.0 101_666 5 ?
Cl03 Sn01 Cl03 90.0 105_666 97_666 ?
Cl03 Sn01 Cl03 90.0 9 97_666 ?
Cl03 Sn01 Cl03 90.0 101_666 97_666 ?
Cl03 Sn01 Cl03 90.0 5 97_666 ?
Cl03 Sn01 Cl03 90.0 105_666 . ?
Cl03 Sn01 Cl03 90.0 9 . ?
Cl03 Sn01 Cl03 90.0 101_666 . ?
Cl03 Sn01 Cl03 90.0 5 . ?
Cl03 Sn01 Cl03 180.0 97_666 . ?
Cl03 Sn01 Rb02 125.3 105_666 . ?
Cl03 Sn01 Rb02 54.7 9 . ?
Cl03 Sn01 Rb02 125.3 101_666 . ?
Cl03 Sn01 Rb02 54.7 5 . ?
Cl03 Sn01 Rb02 125.3 97_666 . ?
Cl03 Sn01 Rb02 54.7 . . ?
Cl03 Sn01 Rb02 54.7 105_666 97_666 ?
Cl03 Sn01 Rb02 125.3 9 97_666 ?
Cl03 Sn01 Rb02 54.7 101_666 97_666 ?
Cl03 Sn01 Rb02 125.3 5 97_666 ?
Cl03 Sn01 Rb02 54.7 97_666 97_666 ?
Cl03 Sn01 Rb02 125.3 . 97_666 ?
Rb02 Sn01 Rb02 180.0 . 97_666 ?
Cl03 Sn01 Rb02 125.3 105_666 73_445 ?
Cl03 Sn01 Rb02 54.7 9 73_445 ?
Cl03 Sn01 Rb02 54.7 101_666 73_445 ?
Cl03 Sn01 Rb02 125.3 5 73_445 ?
Cl03 Sn01 Rb02 54.7 97_666 73_445 ?
Cl03 Sn01 Rb02 125.3 . 73_445 ?
Rb02 Sn01 Rb02 109.5 . 73_445 ?
Rb02 Sn01 Rb02 70.5 97_666 73_445 ?
Cl03 Sn01 Rb02 54.7 105_666 169_666 ?
Cl03 Sn01 Rb02 125.3 9 169_666 ?
Cl03 Sn01 Rb02 125.3 101_666 169_666 ?
Cl03 Sn01 Rb02 54.7 5 169_666 ?
Cl03 Sn01 Rb02 125.3 97_666 169_666 ?
Cl03 Sn01 Rb02 54.7 . 169_666 ?
Rb02 Sn01 Rb02 70.5 . 169_666 ?
Rb02 Sn01 Rb02 109.5 97_666 169_666 ?
Rb02 Sn01 Rb02 180.0 73_445 169_666 ?
Cl03 Sn01 Rb02 125.3 105_666 121_666 ?
Cl03 Sn01 Rb02 54.7 9 121_666 ?
Cl03 Sn01 Rb02 125.3 101_666 121_666 ?
Cl03 Sn01 Rb02 54.7 5 121_666 ?
Cl03 Sn01 Rb02 54.7 97_666 121_666 ?
Cl03 Sn01 Rb02 125.3 . 121_666 ?
Rb02 Sn01 Rb02 70.5 . 121_666 ?
Rb02 Sn01 Rb02 109.5 97_666 121_666 ?
Rb02 Sn01 Rb02 70.5 73_445 121_666 ?
Rb02 Sn01 Rb02 109.5 169_666 121_666 ?
Cl03 Sn01 Rb02 54.7 105_666 49_454 ?
Cl03 Sn01 Rb02 125.3 9 49_454 ?
Cl03 Sn01 Rb02 125.3 101_666 49_454 ?
Cl03 Sn01 Rb02 54.7 5 49_454 ?
Cl03 Sn01 Rb02 54.7 97_666 49_454 ?
Cl03 Sn01 Rb02 125.3 . 49_454 ?
Rb02 Sn01 Rb02 109.5 . 49_454 ?
Rb02 Sn01 Rb02 70.5 97_666 49_454 ?
Rb02 Sn01 Rb02 109.5 73_445 49_454 ?
Rb02 Sn01 Rb02 70.5 169_666 49_454 ?
Rb02 Sn01 Rb02 70.5 121_666 49_454 ?
Cl03 Rb02 Cl03 57.790(10) . 9 ?
Cl03 Rb02 Cl03 57.790(10) . 5 ?
Cl03 Rb02 Cl03 57.790(10) 9 5 ?
Cl03 Rb02 Cl03 120.0 . 81 ?
Cl03 Rb02 Cl03 177.300(12) 9 81 ?
Cl03 Rb02 Cl03 120.0 5 81 ?
Cl03 Rb02 Cl03 120.0 . 53 ?
Cl03 Rb02 Cl03 120.0 9 53 ?
Cl03 Rb02 Cl03 177.300(12) 5 53 ?
Cl03 Rb02 Cl03 62.198(10) 81 53 ?
Cl03 Rb02 Cl03 177.301(13) . 25 ?
Cl03 Rb02 Cl03 120.0 9 25 ?
Cl03 Rb02 Cl03 120.0 5 25 ?
Cl03 Rb02 Cl03 62.198(10) 81 25 ?
Cl03 Rb02 Cl03 62.198(10) 53 25 ?
Cl03 Rb02 Cl03 62.198(10) . 173_666 ?
Cl03 Rb02 Cl03 119.982(1) 9 173_666 ?
Cl03 Rb02 Cl03 90.0 5 173_666 ?
Cl03 Rb02 Cl03 57.790(10) 81 173_666 ?
Cl03 Rb02 Cl03 90.0 53 173_666 ?
Cl03 Rb02 Cl03 120.0 25 173_666 ?
Cl03 Rb02 Cl03 120.0 . 125_666 ?
Cl03 Rb02 Cl03 62.198(10) 9 125_666 ?
Cl03 Rb02 Cl03 90.0 5 125_666 ?
Cl03 Rb02 Cl03 120.0 81 125_666 ?
Cl03 Rb02 Cl03 90.0 53 125_666 ?
Cl03 Rb02 Cl03 57.790(10) 25 125_666 ?
Cl03 Rb02 Cl03 177.300(12) 173_666 125_666 ?
Cl03 Rb02 Cl03 90.0 . 169_666 ?
Cl03 Rb02 Cl03 120.0 9 169_666 ?
Cl03 Rb02 Cl03 62.198(10) 5 169_666 ?
Cl03 Rb02 Cl03 57.790(10) 81 169_666 ?
Cl03 Rb02 Cl03 120.0 53 169_666 ?
Cl03 Rb02 Cl03 90.0 25 169_666 ?
Cl03 Rb02 Cl03 57.790(10) 173_666 169_666 ?
Cl03 Rb02 Cl03 120.0 125_666 169_666 ?
Cl03 Rb02 Cl03 90.0 . 145_666 ?
Cl03 Rb02 Cl03 62.198(10) 9 145_666 ?
Cl03 Rb02 Cl03 120.0 5 145_666 ?
Cl03 Rb02 Cl03 120.0 81 145_666 ?
Cl03 Rb02 Cl03 57.790(10) 53 145_666 ?
Cl03 Rb02 Cl03 90.0 25 145_666 ?
Cl03 Rb02 Cl03 120.0 173_666 145_666 ?
Cl03 Rb02 Cl03 62.198(10) 125_666 145_666 ?
Cl03 Rb02 Cl03 177.300(13) 169_666 145_666 ?
Cl03 Rb02 Cl03 62.198(10) . 153_666 ?
Cl03 Rb02 Cl03 90.0 9 153_666 ?
Cl03 Rb02 Cl03 119.982(1) 5 153_666 ?
Cl03 Rb02 Cl03 90.0 81 153_666 ?
Cl03 Rb02 Cl03 57.790(10) 53 153_666 ?
Cl03 Rb02 Cl03 120.0 25 153_666 ?
Cl03 Rb02 Cl03 62.198(10) 173_666 153_666 ?
Cl03 Rb02 Cl03 120.0 125_666 153_666 ?
Cl03 Rb02 Cl03 120.0 169_666 153_666 ?
Cl03 Rb02 Cl03 57.790(10) 145_666 153_666 ?
Cl03 Rb02 Cl03 120.0 . 129_666 ?
Cl03 Rb02 Cl03 90.0 9 129_666 ?
Cl03 Rb02 Cl03 62.198(10) 5 129_666 ?
Cl03 Rb02 Cl03 90.0 81 129_666 ?
Cl03 Rb02 Cl03 120.0 53 129_666 ?
Cl03 Rb02 Cl03 57.790(10) 25 129_666 ?
Cl03 Rb02 Cl03 120.0 173_666 129_666 ?
Cl03 Rb02 Cl03 57.790(10) 125_666 129_666 ?
Cl03 Rb02 Cl03 62.198(10) 169_666 129_666 ?
Cl03 Rb02 Cl03 120.0 145_666 129_666 ?
Cl03 Rb02 Cl03 177.300(12) 153_666 129_666 ?
Sn01 Cl03 Rb02 91.349(6) . . ?
Sn01 Cl03 Rb02 91.349(6) . 25_544 ?
Rb02 Cl03 Rb02 177.301(12) . 25_544 ?
Sn01 Cl03 Rb02 91.349(6) . 169_666 ?
Rb02 Cl03 Rb02 90.0 . 169_666 ?
Rb02 Cl03 Rb02 90.0 25_544 169_666 ?
Sn01 Cl03 Rb02 91.349(6) . 145_666 ?
Rb02 Cl03 Rb02 90.0 . 145_666 ?
Rb02 Cl03 Rb02 90.0 25_544 145_666 ?
Rb02 Cl03 Rb02 177.301(12) 169_666 145_666 ?

_refine_diff_density_max         1.592
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.130

_shelx_res_file                  
;
TITL 240603ral_akopov_rh_502_100k_mo_a.res in Fm-3m
    240603RAL_AKOPOV_RH_502_100K_Mo.res
    created by SHELXL-2018/3 at 08:52:18 on 19-Aug-2024
CELL 0.71073 10.0195 10.0195 10.0195 90 90 90
ZERR 4 0.0001 0.0001 0.0001 0 0 0
LATT 4
SYMM -X,-Y,+Z
SYMM -X,+Y,-Z
SYMM +X,-Y,-Z
SYMM +Z,+X,+Y
SYMM +Z,-X,-Y
SYMM -Z,-X,+Y
SYMM -Z,+X,-Y
SYMM +Y,+Z,+X
SYMM -Y,+Z,-X
SYMM +Y,-Z,-X
SYMM -Y,-Z,+X
SYMM +Y,+X,-Z
SYMM -Y,-X,-Z
SYMM +Y,-X,+Z
SYMM -Y,+X,+Z
SYMM +X,+Z,-Y
SYMM -X,+Z,+Y
SYMM -X,-Z,-Y
SYMM +X,-Z,+Y
SYMM +Z,+Y,-X
SYMM +Z,-Y,+X
SYMM -Z,+Y,+X
SYMM -Z,-Y,-X
SFAC Cl Rb Sn
UNIT 24  8  4
LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
L.S. 20
ACTA
FMAP 2
PLAN 2
TWIN
SIZE 0.08 0.13 0.17
TEMP -168
WGHT    0.017900    1.231800
FVAR       0.14754
SN01  3    0.500000    0.500000    0.500000    10.02083    0.00943    0.00943 =
         0.00943    0.00000    0.00000    0.00000
RB02  2    0.750000    0.750000    0.750000    10.04167    0.01449    0.01449 =
         0.01449    0.00000    0.00000    0.00000
CL03  1    0.741671    0.500000    0.500000    10.12500    0.00974    0.01672 =
         0.01672    0.00000    0.00000    0.00000
HKLF 4




REM  240603ral_akopov_rh_502_100k_mo_a.res in Fm-3m
REM wR2 = 0.0373, GooF = S = 1.137, Restrained GooF = 1.137 for all data
REM R1 = 0.0162 for 354 Fo > 4sig(Fo) and 0.0189 for all 364 data
REM 6 parameters refined using 0 restraints

END

WGHT      0.0177      1.2483

REM Highest difference peak  1.592,  deepest hole -1.491,  1-sigma level  0.130
Q1    1   0.7500  0.7500  1.0000  10.12500  0.05    1.59
Q2    1   1.0000  0.5000  0.5000  10.02083  0.05    1.31
;
_shelx_res_checksum              60682
