A Hybrid Metal-Halide Antiperovskite Semiconductor Ferroelectric
Zhou, Wen; Shi, Chao; Xu, Liang; Wang, Ze-Jie; Wang, Na; Liao, Rong-Meng; An, Zhen; Heng-Yun, Ye; Miao, Le-Ping; New Journal of Chemistry  (2026) –; doi:10.1039/D6NJ00529B

data_7064362
_publ_section_title
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 A hybrid metal--halide antiperovskite semiconductor ferroelectric
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7432
_journal_page_last               7437
_journal_paper_doi               10.1039/D6NJ00529B
_journal_volume                  50
_journal_year                    2026
_chemical_formula_sum            'C18 H36 Cl0.33 I6.67 N3 Pt'
_chemical_formula_weight         1347.71
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2026-02-03 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.3753(5)
_cell_length_b                   9.3753(5)
_cell_length_c                   9.3753(5)
_cell_measurement_reflns_used    309
_cell_measurement_temperature    473(2)
_cell_measurement_theta_max      29.9460
_cell_measurement_theta_min      2.1630
_cell_volume                     824.05(8)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      473(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Rigaku synergy'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1505
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.128
_diffrn_reflns_theta_min         2.172
_exptl_absorpt_coefficient_mu    10.542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13535
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    2.716
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         291
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1160P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                146
_reflns_number_total             291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nj00529b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7064362--7064364.cif.'
_cod_original_cell_volume        824.05(13)
_cod_database_code               7064362
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              87850