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_7064363
_publ_section_title
;
 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 Cl0.32 I6.68 N3 Pt'
_chemical_formula_weight         1348.16
_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_Hall           'P 4w'
_space_group_name_H-M_alt        'P 41'
_atom_sites_solution_hydrogens   geom
_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            4
_cell_length_a                   9.33719(18)
_cell_length_b                   9.33719(18)
_cell_length_c                   37.1328(12)
_cell_measurement_reflns_used    9246
_cell_measurement_temperature    413(2)
_cell_measurement_theta_max      30.3640
_cell_measurement_theta_min      2.1590
_cell_volume                     3237.35(14)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      413(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Rigaku synergy'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            22475
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.280
_diffrn_reflns_theta_min         2.181
_exptl_absorpt_coefficient_mu    10.738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39968
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    2.766
_exptl_crystal_description       block
_exptl_crystal_F_000             2409
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.080
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.232
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         7895
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+27.3245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2157
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.854
_reflns_number_gt                5470
_reflns_number_total             7895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nj00529b2.cif
_cod_data_source_block           YHYPTI7221_1_6_413K_auto
_cod_depositor_comments
'Adding full bibliography for 7064362--7064364.cif.'
_cod_original_cell_volume        3237.35(16)
_cod_database_code               7064363
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              18817