Investigation on the structural, optical, photoluminescence and electric properties of a semiconductor material [Br(CH<sub>2</sub>)<sub>2</sub>N(CH<sub>3</sub>)<sub>3</sub>]<sub>2</sub>SnBr<sub>6</sub>.
Elghoul, Amal; Ben Salah, Bochra; Hajlaoui, Fadhel; Karoui, Karim; Audebrand, Nathalie; Roisnel, Thierry; Kozma, Erika; Botta, Chiara; Zouari, Nabil; RSC advances 15 (2025) 40199–40208; doi:10.1039/d5ra06415e

data_7251155
_publ_section_title
;
 Investigation on the structural, optical, photoluminescence and electric
 properties of a semiconductor material
 [Br(CH<sub>2</sub>)<sub>2</sub>N(CH<sub>3</sub>)<sub>3</sub>]<sub>2</sub>SnBr<sub>6</sub>.
;
_journal_issue                   47
_journal_name_full               'RSC advances'
_journal_page_first              40199
_journal_page_last               40208
_journal_paper_doi               10.1039/d5ra06415e
_journal_volume                  15
_journal_year                    2025
_chemical_formula_sum            'C10 H26 Br8 N2 Sn'
_chemical_formula_weight         932.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2025-07-21 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.792(2)
_cell_length_b                   12.973(2)
_cell_length_c                   14.605(2)
_cell_measurement_reflns_used    9255
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5175
_cell_measurement_theta_min      2.6354
_cell_volume                     2423.7(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20567
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.758
_diffrn_reflns_theta_min         2.635
_exptl_absorpt_coefficient_mu    14.239
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.555
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5060
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.00026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0199
_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/[\s^2^(Fo^2^)+2.3581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0346
_refine_ls_wR_factor_ref         0.0371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2332
_reflns_number_total             2786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra06415e2.cif
_cod_data_source_block           shelx
_cod_database_code               7251155
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              74164