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_7717853
_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         'Cl12 Sn 2, 4(Rb)'
_chemical_formula_sum            'Cl12 Rb4 Sn2'
_chemical_formula_weight         1004.70
_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'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2024-09-03 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   10.0195(1)
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_cell_measurement_temperature    105(2)
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_computing_molecular_graphics    SHELXTL
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_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      105(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  0.0814
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66053
_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         53.674
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_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
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_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            colourless
_exptl_crystal_density_diffrn    3.317
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0162
_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^)+(0.0179P)^2^+1.2318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0363
_refine_ls_wR_factor_ref         0.0373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                354
_reflns_number_total             364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02712d2.cif
_cod_data_source_block           240603RAL_AKOPOV_RH_502_100K_Mo
_cod_depositor_comments
'Adding full bibliography for 7717852--7717853.cif.'
_cod_original_cell_volume        1005.86(3)
_cod_database_code               7717853
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.205
_shelx_estimated_absorpt_t_max   0.408
_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
;
_shelx_res_checksum              60682