# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_220110_s1_znz_2201045517
_database_code_depnum_ccdc_archive 'CCDC 2194463'
loop_
_audit_author_name
_audit_author_address
'Ying Ding'
;Sun Yat sen University
China
;
_audit_update_record             
;
2022-08-03 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;
_audit_creation_date             2022-01-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        RbCu2Br3
_chemical_formula_moiety         '0.13(Br12 Cu8 Rb4)'
_chemical_formula_sum            'Br1.50 Cu Rb0.50'
_chemical_formula_weight         226.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3br1rb1cu1
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'
Cu Cu 0.3201 1.2651 '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           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   9.834(2)
_cell_length_b                   12.362(3)
_cell_length_c                   5.5333(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     672.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    256
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3000
_cell_measurement_theta_min      5.0090
_shelx_estimated_absorpt_T_max   0.048
_shelx_estimated_absorpt_T_min   0.032
_exptl_absorpt_coefficient_mu    31.195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ????
_exptl_crystal_density_diffrn    4.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            863
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.344
_diffrn_reflns_theta_min         3.296
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -54.00  -28.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6648  -19.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega    4.00   46.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6648  -19.0000 -120.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   11.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.6336  -99.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega  -61.00  -36.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.6336 -178.0000   30.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0179743000
_diffrn_orient_matrix_UB_12      0.0554834000
_diffrn_orient_matrix_UB_13      0.0071271000
_diffrn_orient_matrix_UB_21      0.0608928000
_diffrn_orient_matrix_UB_22      -0.0140533000
_diffrn_orient_matrix_UB_23      0.0610732000
_diffrn_orient_matrix_UB_31      0.0342509000
_diffrn_orient_matrix_UB_32      -0.0040735000
_diffrn_orient_matrix_UB_33      -0.1124466000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                288
_reflns_number_total             397
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.596
_refine_diff_density_min         -3.194
_refine_diff_density_rms         0.675
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.141
_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)+(0.0833P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1599
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br2 Br 0.000000 0.38367(18) 0.750000 0.0163(7) Uani 1 4 d S T P . .
Rb02 Rb 0.000000 0.8116(3) 0.750000 0.0380(9) Uani 1 4 d S T P . .
Br1 Br 0.2906(2) 0.62470(17) 0.750000 0.0363(7) Uani 1 2 d S T P . .
Cu1 Cu 0.1655(3) 0.500000 1.000000 0.0375(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
Br2 Rb02 3.672(2) 9_567 ?
Br2 Rb02 3.672(2) 9_566 ?
Br2 Cu1 2.575(2) 9_567 ?
Br2 Cu1 2.575(2) 10_557 ?
Br2 Cu1 2.575(2) . ?
Br2 Cu1 2.575(2) 2_564 ?
Rb02 Rb02 5.417(5) 9_576 ?
Rb02 Rb02 5.417(5) 9_577 ?
Rb02 Br1 3.5379(14) 13_567 ?
Rb02 Br1 3.675(3) 3_556 ?
Rb02 Br1 3.5379(14) 15_465 ?
Rb02 Br1 3.675(3) . ?
Rb02 Br1 3.5379(14) 15_466 ?
Rb02 Br1 3.5379(14) 13_566 ?
Br1 Cu1 2.409(2) . ?
Br1 Cu1 2.409(2) 10_557 ?
Cu1 Cu1 2.7666(6) 10_558 ?
Cu1 Cu1 2.7666(6) 10_557 ?

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
Rb02 Br2 Rb02 97.79(9) 9_566 9_567 ?
Cu1 Br2 Rb02 140.53(5) 10_557 9_567 ?
Cu1 Br2 Rb02 87.84(4) 10_557 9_566 ?
Cu1 Br2 Rb02 87.84(4) 2_564 9_566 ?
Cu1 Br2 Rb02 87.84(4) 9_567 9_567 ?
Cu1 Br2 Rb02 87.84(4) . 9_567 ?
Cu1 Br2 Rb02 140.53(5) 9_567 9_566 ?
Cu1 Br2 Rb02 140.53(5) . 9_566 ?
Cu1 Br2 Rb02 140.53(5) 2_564 9_567 ?
Cu1 Br2 Cu1 64.99(6) 10_557 . ?
Cu1 Br2 Cu1 112.10(10) 10_557 9_567 ?
Cu1 Br2 Cu1 78.41(10) 10_557 2_564 ?
Cu1 Br2 Cu1 112.10(10) 2_564 . ?
Cu1 Br2 Cu1 64.99(6) 2_564 9_567 ?
Cu1 Br2 Cu1 78.41(10) 9_567 . ?
Br2 Rb02 Br2 97.79(9) 9_566 9_567 ?
Br2 Rb02 Rb02 100.39(3) 9_566 9_576 ?
Br2 Rb02 Rb02 161.82(7) 9_567 9_576 ?
Br2 Rb02 Rb02 161.82(7) 9_566 9_577 ?
Br2 Rb02 Rb02 100.39(3) 9_567 9_577 ?
Br2 Rb02 Br1 65.58(5) 9_567 3_556 ?
Br2 Rb02 Br1 65.58(5) 9_566 . ?
Br2 Rb02 Br1 65.58(5) 9_567 . ?
Br2 Rb02 Br1 65.58(5) 9_566 3_556 ?
Rb02 Rb02 Rb02 61.42(7) 9_577 9_576 ?
Br1 Rb02 Br2 137.36(7) 15_466 9_566 ?
Br1 Rb02 Br2 63.71(4) 15_466 9_567 ?
Br1 Rb02 Br2 63.71(4) 15_465 9_566 ?
Br1 Rb02 Br2 63.71(4) 13_566 9_566 ?
Br1 Rb02 Br2 137.36(7) 13_567 9_566 ?
Br1 Rb02 Br2 63.71(4) 13_567 9_567 ?
Br1 Rb02 Br2 137.36(7) 15_465 9_567 ?
Br1 Rb02 Br2 137.36(7) 13_566 9_567 ?
Br1 Rb02 Rb02 53.79(5) 13_567 9_577 ?
Br1 Rb02 Rb02 102.01(8) 15_466 9_576 ?
Br1 Rb02 Rb02 102.01(8) 13_567 9_576 ?
Br1 Rb02 Rb02 102.01(8) 15_465 9_577 ?
Br1 Rb02 Rb02 122.72(3) . 9_576 ?
Br1 Rb02 Rb02 53.79(5) 15_466 9_577 ?
Br1 Rb02 Rb02 53.79(5) 15_465 9_576 ?
Br1 Rb02 Rb02 122.72(3) 3_556 9_576 ?
Br1 Rb02 Rb02 53.79(5) 13_566 9_576 ?
Br1 Rb02 Rb02 122.72(3) . 9_577 ?
Br1 Rb02 Rb02 122.72(3) 3_556 9_577 ?
Br1 Rb02 Rb02 102.01(8) 13_566 9_577 ?
Br1 Rb02 Br1 126.34(4) 15_466 . ?
Br1 Rb02 Br1 71.77(5) 13_566 . ?
Br1 Rb02 Br1 154.28(13) 15_466 13_566 ?
Br1 Rb02 Br1 126.34(4) 13_567 3_556 ?
Br1 Rb02 Br1 126.34(4) 15_465 . ?
Br1 Rb02 Br1 102.89(6) 13_567 13_566 ?
Br1 Rb02 Br1 102.89(6) 15_465 15_466 ?
Br1 Rb02 Br1 71.77(5) 15_465 3_556 ?
Br1 Rb02 Br1 71.77(5) 13_567 . ?
Br1 Rb02 Br1 71.77(5) 15_466 3_556 ?
Br1 Rb02 Br1 71.21(7) 15_465 13_566 ?
Br1 Rb02 Br1 126.34(4) 13_566 3_556 ?
Br1 Rb02 Br1 71.21(7) 13_567 15_466 ?
Br1 Rb02 Br1 154.28(13) 13_567 15_465 ?
Br1 Rb02 Br1 102.08(10) . 3_556 ?
Rb02 Br1 Rb02 102.89(6) 13_567 13_566 ?
Rb02 Br1 Rb02 108.23(5) 13_566 . ?
Rb02 Br1 Rb02 108.23(5) 13_567 . ?
Cu1 Br1 Rb02 152.72(10) . 13_566 ?
Cu1 Br1 Rb02 152.72(10) 10_557 13_567 ?
Cu1 Br1 Rb02 90.31(9) 10_557 . ?
Cu1 Br1 Rb02 89.46(5) 10_557 13_566 ?
Cu1 Br1 Rb02 90.31(9) . . ?
Cu1 Br1 Rb02 89.46(5) . 13_567 ?
Cu1 Br1 Cu1 70.10(7) . 10_557 ?
Br2 Cu1 Br2 101.59(10) . 9_567 ?
Br2 Cu1 Cu1 57.51(3) . 10_557 ?
Br2 Cu1 Cu1 122.49(3) . 10_558 ?
Br2 Cu1 Cu1 57.51(3) 9_567 10_558 ?
Br2 Cu1 Cu1 122.49(3) 9_567 10_557 ?
Br1 Cu1 Br2 111.81(4) 11_566 9_567 ?
Br1 Cu1 Br2 105.89(7) . 9_567 ?
Br1 Cu1 Br2 105.90(7) 11_566 . ?
Br1 Cu1 Br2 111.81(4) . . ?
Br1 Cu1 Br1 118.60(15) 11_566 . ?
Br1 Cu1 Cu1 54.95(3) 11_566 10_558 ?
Br1 Cu1 Cu1 125.05(3) . 10_558 ?
Br1 Cu1 Cu1 125.05(3) 11_566 10_557 ?
Br1 Cu1 Cu1 54.95(3) . 10_557 ?
Cu1 Cu1 Cu1 180.0(2) 10_558 10_557 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_5435-2
_database_code_depnum_ccdc_archive 'CCDC 2194464'
loop_
_audit_author_name
_audit_author_address
'Ying Ding'
;Sun Yat sen University
China
;
_audit_update_record             
;
2022-08-03 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;
_audit_creation_date             2021-07-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        RbCu2Br3
_chemical_formula_moiety         'Br3 Cu2 Rb'
_chemical_formula_sum            'Br3 Cu2 Rb'
_chemical_formula_weight         452.28
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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                   12.3099(11)
_cell_length_b                   5.4479(5)
_cell_length_c                   9.8481(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     660.44(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1484
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      30.0380
_cell_measurement_theta_min      4.9720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    31.773
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ????
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2442
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.904
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  13.00   1.00   10.00    --   -1.30  77.00 -30.00   38
  2  ω    -48.00  -3.00   1.00   10.00    --    1.30 -77.00 120.00   45
  3  ω    -37.00  -7.00   1.00   10.00    --    1.30 -77.00  30.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0539045000
_diffrn_orient_matrix_UB_12      -0.0458284000
_diffrn_orient_matrix_UB_13      -0.0029186000
_diffrn_orient_matrix_UB_21      -0.0199933000
_diffrn_orient_matrix_UB_22      -0.1213390000
_diffrn_orient_matrix_UB_23      0.0077887000
_diffrn_orient_matrix_UB_31      -0.0043915000
_diffrn_orient_matrix_UB_32      -0.0113453000
_diffrn_orient_matrix_UB_33      -0.0715356000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                721
_reflns_number_total             823
_reflns_odcompleteness_completeness 98.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.254
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.371
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         823
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.068
_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)+(0.0505P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0804
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Rb1 Rb 0.68979(6) -0.250000 0.02079(7) 0.0140(2) Uani 1 2 d S T P . .
Br2 Br 0.38566(6) 0.250000 0.49088(7) 0.0073(2) Uani 1 2 d S T P . .
Br1 Br 0.64572(6) 0.250000 0.23004(7) 0.0104(2) Uani 1 2 d S T P . .
Br3 Br 0.39409(7) 0.750000 0.18509(8) 0.0152(2) Uani 1 2 d S T P . .
Cu1 Cu 0.50483(5) 0.50059(11) 0.33279(7) 0.0133(2) Uani 1 1 d . . . . .


_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
Rb1 Rb1 5.4241(14) 5_645 ?
Rb1 Br2 3.6396(7) 6_646 ?
Rb1 Br2 3.6396(7) 6_656 ?
Rb1 Br1 3.4584(7) . ?
Rb1 Br1 3.5069(11) 2_654 ?
Rb1 Br1 3.4584(7) 1_545 ?
Rb1 Br3 3.5492(7) 5_665 ?
Rb1 Br3 3.5492(7) 5_655 ?
Rb1 Br3 3.8359(11) 6_646 ?
Rb1 Br3 3.9835(12) 1_545 ?
Rb1 Cu1 4.0584(10) 7_565 ?
Rb1 Cu1 4.0584(10) 1_545 ?
Br2 Cu1 2.5377(8) . ?
Br2 Cu1 2.5844(9) 3_646 ?
Br2 Cu1 2.5377(8) 7_565 ?
Br2 Cu1 2.5844(9) 5_666 ?
Br1 Cu1 2.4281(9) . ?
Br1 Cu1 2.4280(9) 7_565 ?
Br3 Cu1 2.4125(9) 7_575 ?
Br3 Cu1 2.4125(9) . ?
Cu1 Cu1 2.7176(12) 7_575 ?
Cu1 Cu1 2.7303(12) 7_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
Br2 Rb1 Rb1 160.76(2) 6_656 5_645 ?
Br2 Rb1 Rb1 101.095(11) 6_646 5_645 ?
Br2 Rb1 Br2 96.91(3) 6_656 6_646 ?
Br2 Rb1 Br3 128.184(15) 6_656 1_545 ?
Br2 Rb1 Br3 65.766(17) 6_656 6_646 ?
Br2 Rb1 Br3 65.766(17) 6_646 6_646 ?
Br2 Rb1 Br3 128.184(15) 6_646 1_545 ?
Br2 Rb1 Cu1 130.25(2) 6_656 1_545 ?
Br2 Rb1 Cu1 130.25(2) 6_646 7_565 ?
Br2 Rb1 Cu1 98.337(17) 6_656 7_565 ?
Br2 Rb1 Cu1 98.337(17) 6_646 1_545 ?
Br1 Rb1 Rb1 107.78(3) . 5_645 ?
Br1 Rb1 Rb1 115.83(2) 2_654 5_645 ?
Br1 Rb1 Rb1 60.944(16) 1_545 5_645 ?
Br1 Rb1 Br2 65.903(18) 2_654 6_656 ?
Br1 Rb1 Br2 135.42(3) 1_545 6_656 ?
Br1 Rb1 Br2 62.177(16) . 6_656 ?
Br1 Rb1 Br2 135.42(3) . 6_646 ?
Br1 Rb1 Br2 62.177(16) 1_545 6_646 ?
Br1 Rb1 Br2 65.903(18) 2_654 6_646 ?
Br1 Rb1 Br1 125.244(14) . 2_654 ?
Br1 Rb1 Br1 103.93(3) . 1_545 ?
Br1 Rb1 Br1 125.244(14) 1_545 2_654 ?
Br1 Rb1 Br3 67.334(17) 1_545 1_545 ?
Br1 Rb1 Br3 69.690(18) 1_545 6_646 ?
Br1 Rb1 Br3 71.957(16) . 5_665 ?
Br1 Rb1 Br3 149.23(3) 2_654 1_545 ?
Br1 Rb1 Br3 72.63(2) 2_654 5_655 ?
Br1 Rb1 Br3 72.63(2) 2_654 5_665 ?
Br1 Rb1 Br3 154.06(3) 1_545 5_665 ?
Br1 Rb1 Br3 71.958(16) 1_545 5_655 ?
Br1 Rb1 Br3 103.77(3) 2_654 6_646 ?
Br1 Rb1 Br3 69.691(18) . 6_646 ?
Br1 Rb1 Br3 67.334(17) . 1_545 ?
Br1 Rb1 Br3 154.06(3) . 5_655 ?
Br1 Rb1 Cu1 74.014(19) 1_545 7_565 ?
Br1 Rb1 Cu1 160.399(9) 2_654 1_545 ?
Br1 Rb1 Cu1 36.601(15) 1_545 1_545 ?
Br1 Rb1 Cu1 36.601(15) . 7_565 ?
Br1 Rb1 Cu1 74.014(19) . 1_545 ?
Br1 Rb1 Cu1 160.399(9) 2_654 7_565 ?
Br3 Rb1 Rb1 95.26(2) 5_665 5_645 ?
Br3 Rb1 Rb1 40.842(13) 1_545 5_645 ?
Br3 Rb1 Rb1 128.45(2) 6_646 5_645 ?
Br3 Rb1 Rb1 47.222(16) 5_655 5_645 ?
Br3 Rb1 Br2 66.439(17) 5_665 6_656 ?
Br3 Rb1 Br2 138.51(3) 5_665 6_646 ?
Br3 Rb1 Br2 66.439(17) 5_655 6_646 ?
Br3 Rb1 Br2 138.51(3) 5_655 6_656 ?
Br3 Rb1 Br3 107.001(19) 6_646 1_545 ?
Br3 Rb1 Br3 88.06(2) 5_655 1_545 ?
Br3 Rb1 Br3 100.26(3) 5_655 5_665 ?
Br3 Rb1 Br3 128.469(13) 5_665 6_646 ?
Br3 Rb1 Br3 128.469(13) 5_655 6_646 ?
Br3 Rb1 Br3 88.06(2) 5_665 1_545 ?
Br3 Rb1 Cu1 121.75(3) 5_665 1_545 ?
Br3 Rb1 Cu1 34.899(14) 1_545 1_545 ?
Br3 Rb1 Cu1 78.24(2) 6_646 7_565 ?
Br3 Rb1 Cu1 90.71(2) 5_655 1_545 ?
Br3 Rb1 Cu1 90.71(2) 5_665 7_565 ?
Br3 Rb1 Cu1 78.24(2) 6_646 1_545 ?
Br3 Rb1 Cu1 34.899(14) 1_545 7_565 ?
Br3 Rb1 Cu1 121.75(3) 5_655 7_565 ?
Cu1 Rb1 Rb1 75.049(19) 7_565 5_645 ?
Cu1 Rb1 Rb1 53.540(16) 1_545 5_645 ?
Cu1 Rb1 Cu1 39.122(18) 7_565 1_545 ?
Rb1 Br2 Rb1 96.91(3) 6_556 6_566 ?
Cu1 Br2 Rb1 140.01(3) . 6_556 ?
Cu1 Br2 Rb1 87.763(19) . 6_566 ?
Cu1 Br2 Rb1 139.49(3) 3_646 6_566 ?
Cu1 Br2 Rb1 87.76(2) 7_565 6_556 ?
Cu1 Br2 Rb1 88.47(2) 5_666 6_566 ?
Cu1 Br2 Rb1 139.49(3) 5_666 6_556 ?
Cu1 Br2 Rb1 88.47(2) 3_646 6_556 ?
Cu1 Br2 Rb1 140.01(3) 7_565 6_566 ?
Cu1 Br2 Cu1 80.09(3) 7_565 3_646 ?
Cu1 Br2 Cu1 65.09(3) . 7_565 ?
Cu1 Br2 Cu1 113.18(3) 7_565 5_666 ?
Cu1 Br2 Cu1 63.44(3) 5_666 3_646 ?
Cu1 Br2 Cu1 80.09(3) . 5_666 ?
Cu1 Br2 Cu1 113.17(3) . 3_646 ?
Rb1 Br1 Rb1 113.324(16) 1_565 2_655 ?
Rb1 Br1 Rb1 113.324(16) . 2_655 ?
Rb1 Br1 Rb1 103.93(3) 1_565 . ?
Cu1 Br1 Rb1 143.44(3) 7_565 1_565 ?
Cu1 Br1 Rb1 94.14(3) . 2_655 ?
Cu1 Br1 Rb1 85.27(2) 7_565 . ?
Cu1 Br1 Rb1 94.14(3) 7_565 2_655 ?
Cu1 Br1 Rb1 85.27(2) . 1_565 ?
Cu1 Br1 Rb1 143.44(3) . . ?
Cu1 Br1 Cu1 68.42(4) 7_565 . ?
Rb1 Br3 Rb1 91.94(2) 5_655 1_565 ?
Rb1 Br3 Rb1 154.93(3) 6_566 1_565 ?
Rb1 Br3 Rb1 91.94(2) 5_665 1_565 ?
Rb1 Br3 Rb1 103.924(18) 5_665 6_566 ?
Rb1 Br3 Rb1 100.26(3) 5_655 5_665 ?
Rb1 Br3 Rb1 103.924(18) 5_655 6_566 ?
Cu1 Br3 Rb1 94.391(19) . 5_655 ?
Cu1 Br3 Rb1 160.23(3) 7_575 5_655 ?
Cu1 Br3 Rb1 74.25(3) . 1_565 ?
Cu1 Br3 Rb1 85.14(3) 7_575 6_566 ?
Cu1 Br3 Rb1 74.25(3) 7_575 1_565 ?
Cu1 Br3 Rb1 160.23(3) . 5_665 ?
Cu1 Br3 Rb1 85.14(3) . 6_566 ?
Cu1 Br3 Rb1 94.390(19) 7_575 5_665 ?
Cu1 Br3 Cu1 68.56(4) 7_575 . ?
Br2 Cu1 Rb1 165.68(2) . 1_565 ?
Br2 Cu1 Rb1 92.29(2) 5_666 1_565 ?
Br2 Cu1 Br2 99.91(3) . 5_666 ?
Br2 Cu1 Cu1 122.545(16) . 7_575 ?
Br2 Cu1 Cu1 121.720(16) 5_666 7_565 ?
Br2 Cu1 Cu1 57.456(16) . 7_565 ?
Br2 Cu1 Cu1 58.281(16) 5_666 7_575 ?
Br1 Cu1 Rb1 58.131(19) . 1_565 ?
Br1 Cu1 Br2 101.71(3) . 5_666 ?
Br1 Cu1 Br2 111.48(3) . . ?
Br1 Cu1 Cu1 124.211(18) . 7_575 ?
Br1 Cu1 Cu1 55.788(18) . 7_565 ?
Br3 Cu1 Rb1 70.85(3) . 1_565 ?
Br3 Cu1 Br2 110.26(3) . . ?
Br3 Cu1 Br2 113.81(3) . 5_666 ?
Br3 Cu1 Br1 117.97(4) . . ?
Br3 Cu1 Cu1 124.278(18) . 7_565 ?
Br3 Cu1 Cu1 55.721(18) . 7_575 ?
Cu1 Cu1 Rb1 109.560(9) 7_565 1_565 ?
Cu1 Cu1 Rb1 70.439(9) 7_575 1_565 ?
Cu1 Cu1 Cu1 180.0 7_575 7_565 ?

_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 8.007
_oxdiff_exptl_absorpt_empirical_full_min 0.287
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: HBr'
