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_7131969
_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_absolute_configuration rm
_chemical_formula_moiety         '2(C4 H12 N2), Bi0.67 I2, 4(I)'
_chemical_formula_sum            'C8 H24 Bi0.67 I6 N4'
_chemical_formula_weight         1077.04
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-05-21 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            4
_cell_length_a                   7.00670(10)
_cell_length_b                   7.00670(10)
_cell_length_c                   48.305(3)
_cell_measurement_reflns_used    7647
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1680
_cell_measurement_theta_min      2.9330
_cell_volume                     2371.48(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            9672
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.938
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    12.786
_exptl_absorpt_correction_T_max  0.129
_exptl_absorpt_correction_T_min  0.068
_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            dark_red
_exptl_crystal_density_diffrn    3.017
_exptl_crystal_description       plate
_exptl_crystal_F_000             1894
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.047
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.301
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.173(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+24.1483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1386
_reflns_Friedel_coverage         0.549
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2024
_reflns_number_total             2085
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02798h2.cif
_cod_data_source_block           P41212
_cod_original_cell_volume        2371.49(14)
_cod_database_code               7131969
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              55744
_shelx_hkl_checksum              85792