Hydrothermal growth and characterization of large Rb<sub>2</sub>SnBr<sub>6</sub> double perovskite crystals: a promising semiconductor material for photocatalysis and optoelectronics.
Hasan, Rahidul; Aslam, Hafiz Zohaib; Joshi, Rutva; Lalancette, Roger A.; Akopov, Georgiy; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3796–3803; doi:10.1039/d4dt02712d

data_7717852
_publ_section_title
;
 Hydrothermal growth and characterization of large
 Rb<sub>2</sub>SnBr<sub>6</sub> 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)
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_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
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_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/[\s^2^(Fo^2^)+(0.0355P)^2^+10.4581P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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
;
_shelx_res_checksum              43802