Constructing a photoferroelectric semiconductor by regulating non-covalent interactions through halogen substitution.
He, Yueyue; Wu, Shufang; Li, Xiaofei; Wang, Qi; Zhao, Ruifang; Pan, Lin; Qin, Chengbing; Zhang, Xian-Ming; Fu, Dongying; Chemical science 16 (2025) 20948–20958; doi:10.1039/d5sc05946a

data_1575923
_publ_section_title
;
 Constructing a photoferroelectric semiconductor by regulating
 non-covalent interactions through halogen substitution.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              20948
_journal_page_last               20958
_journal_paper_doi               10.1039/d5sc05946a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'Br4 Pb, 2(C3 H9 Cl N)'
_chemical_formula_sum            'C6 H18 Br4 Cl2 N2 Pb'
_chemical_formula_weight         715.92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-27 deposited with the CCDC.	2025-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.3369(18)
_cell_length_b                   8.3933(4)
_cell_length_c                   8.1734(4)
_cell_measurement_reflns_used    5206
_cell_measurement_temperature    355(2)
_cell_measurement_theta_max      29.6090
_cell_measurement_theta_min      2.5260
_cell_volume                     1875.36(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      355(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10585
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.820
_diffrn_reflns_theta_min         2.538
_exptl_absorpt_coefficient_mu    17.783
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.536
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_refine_diff_density_max         3.307
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.396
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.073(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0698
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2085
_refine_ls_wR_factor_ref         0.2274
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_full    0.912
_reflns_Friedel_fraction_max     0.698
_reflns_number_gt                1848
_reflns_number_total             2378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05946a2.cif
_cod_data_source_block           exp_355K
_cod_depositor_comments
'Adding full bibliography for 1575922--1575924.cif.'
_cod_database_code               1575923
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              46683