#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:18:12 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717852.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717852
loop_
_publ_author_name
'Hasan, Rahidul'
'Aslam, Hafiz Zohaib'
'Joshi, Rutva'
'Lalancette, Roger A.'
'Akopov, Georgiy'
_publ_section_title
;
 Hydrothermal growth and characterization of large
 Rb₂SnBr₆ double perovskite crystals: a promising
 semiconductor material for photocatalysis and optoelectronics.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3796
_journal_page_last               3803
_journal_paper_doi               10.1039/d4dt02712d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Br12 Sn2, 4(Rb)'
_chemical_formula_sum            'Br12 Rb4 Sn2'
_chemical_formula_weight         1538.10
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-09-03 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5767(6)
_cell_length_b                   10.5767(6)
_cell_length_c                   10.5767(6)
_cell_measurement_reflns_used    1099
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      46.114
_cell_measurement_theta_min      3.342
_cell_volume                     1183.18(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2061
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.816
_diffrn_reflns_theta_min         3.336
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    30.531
_exptl_absorpt_correction_T_max  0.10205
_exptl_absorpt_correction_T_min  0.03738
_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.
;
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    4.317
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.148
_refine_diff_density_max         1.558
_refine_diff_density_min         -1.908
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0301
_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)+(0.0355P)²+10.4581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                120
_reflns_number_total             121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02712d2.cif
_cod_data_source_block           240624RAL_AKOPOV_RH-403_100K_Mo_auto
_cod_depositor_comments
'Adding full bibliography for 7717852--7717853.cif.'
_cod_original_cell_volume        1183.2(2)
_cod_database_code               7717852
_shelx_shelxl_version_number     2019/1
_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.
;
_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
;
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'
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_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'
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 ?
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 ?
