A chiral two-dimensional perovskite-like lead-free bismuth(III) iodide hybrid with high phase transition temperature.
Peng, Hang; Liu, Qin; Lu, Yan-Zi; Yang, Shu-Jing; Qi, Jun-Chao; Chen, Xiao-Gang; Liao, Wei-Qiang; Chemical communications (Cambridge, England)  (2023) –; doi:10.1039/d3cc02798h

data_7131970
_publ_section_title
;
 A chiral two-dimensional perovskite-like lead-free bismuth(III) iodide
 hybrid with high phase transition temperature.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc02798h
_journal_year                    2023
_chemical_formula_moiety         'Bi1.33 I4, 4(C3 N), 4(C N), 8(I)'
_chemical_formula_sum            'C16 Bi1.33 I12 N8'
_chemical_formula_weight         2105.65
_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_Hall           'I 4 2'
_space_group_name_H-M_alt        'I 4 2 2'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-06-05 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.1350(5)
_cell_length_b                   7.1350(5)
_cell_length_c                   24.284(4)
_cell_measurement_reflns_used    793
_cell_measurement_temperature    420(2)
_cell_measurement_theta_max      59.4370
_cell_measurement_theta_min      3.6170
_cell_volume                     1236.3(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      420(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            2167
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.579
_diffrn_reflns_theta_min         3.640
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    68.216
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.827
_exptl_crystal_description       plate
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.025
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.222
_refine_ls_abs_structure_details
;
 Flack x determined using 83 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(4)
_refine_ls_extinction_coef       0.00054(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         616
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0962
_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^)+(0.0500P)^2^+37.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2234
_reflns_Friedel_coverage         0.495
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                387
_reflns_number_total             616
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02798h2.cif
_cod_data_source_block           I422_420k_re
_cod_original_cell_volume        1236.3(3)
_cod_database_code               7131970
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              51310
_shelx_hkl_checksum              52787