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_7063275
_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), Cl6 Sn'
_chemical_formula_sum            'C4 H14 Cl8 N2 Sn'
_chemical_formula_weight         492.46
_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             2024-05-22T15:13:35-00:00
_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                 108.009(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1028(7)
_cell_length_b                   7.1224(5)
_cell_length_c                   11.7984(7)
_cell_measurement_reflns_used    5366
_cell_measurement_temperature    293.5(5)
_cell_measurement_theta_max      75.942
_cell_measurement_theta_min      3.851
_cell_volume                     807.38(10)
_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 0.98
_diffrn_measured_fraction_theta_max 0.98
_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  0.0541
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.98
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6361
_diffrn_reflns_point_group_measured_fraction_full 0.98
_diffrn_reflns_point_group_measured_fraction_max 0.98
_diffrn_reflns_theta_full        76.164
_diffrn_reflns_theta_max         76.164
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    24.582
_exptl_absorpt_correction_T_max  0.254
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.673
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0032(5)
_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   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1789
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0868P)^2^+0.4847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0
_reflns_number_gt                1747
_reflns_number_total             1789
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01858c2.cif
_cod_data_source_block           nz-sncl6-293k_auto
_cod_depositor_comments
'Adding full bibliography for 7063275--7063276.cif.'
_cod_original_cell_volume        807.37(10)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7063275
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              87539
_shelx_hkl_checksum              1060