Crystal structure, semiconducting and photoluminescence (PL) properties of hybrid tin perovskite-like materials: [Cl–(CH2)2–NH3]2SnCl6 and [Cl–(CH2)2–NH3]2SnBr5.65Cl0.35
Elghoul, Amal; Hajlaoui, Fadhel; Karoui, Karim; Allain, Magali; Mercier, Nicolas; Kozma, Erika; Botta, Chiara; Zouari, Nabil; New Journal of Chemistry 48 (2024) 12235–12245; doi:10.1039/D4NJ01858C

data_7063276
_publ_section_title
;
 Crystal structure, semiconducting and photoluminescence (PL) properties
 of hybrid tin perovskite-like materials: [Cl--(CH2)2--NH3]2SnCl6 and
 [Cl--(CH2)2--NH3]2SnBr5.65Cl0.35
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12235
_journal_page_last               12245
_journal_paper_doi               10.1039/D4NJ01858C
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         '2(C2 H7 Cl N), Br6 Sn'
_chemical_formula_sum            'C4 H14 Br6 Cl2 N2 Sn'
_chemical_formula_weight         759.22
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-05-24T12:00:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-05-27 deposited with the CCDC.	2024-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.176(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3622(3)
_cell_length_b                   7.4473(2)
_cell_length_c                   12.3099(3)
_cell_measurement_reflns_used    8794
_cell_measurement_temperature    293.5(5)
_cell_measurement_theta_max      75.957
_cell_measurement_theta_min      3.704
_cell_volume                     897.25(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2021)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.5(5)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13838
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        76.131
_diffrn_reflns_theta_max         76.131
_diffrn_reflns_theta_min         4.857
_exptl_absorpt_coefficient_mu    29.556
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.31283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.81
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.099
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.21
_refine_ls_extinction_coef       0.00118(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1998
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0874P)^2^+3.3413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0
_reflns_number_gt                1878
_reflns_number_total             1998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01858c2.cif
_cod_data_source_block           nz-snbr6-293k
_cod_depositor_comments
'Adding full bibliography for 7063275--7063276.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7063276
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              73153
_shelx_hkl_checksum              62600