#------------------------------------------------------------------------------
#$Date: 2026-04-02 02:34:49 +0200 (Thu, 02 Apr 2026) $
#$Revision: 305245 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/06/43/7064363.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7064363
loop_
_publ_author_name
'Zhou, Wen'
'Shi, Chao'
'Xu, Liang'
'Wang, Ze-Jie'
'Wang, Na'
'Liao, Rong-Meng'
'An, Zhen'
'Heng-Yun, Ye'
'Miao, Le-Ping'
_publ_section_title
;
 A Hybrid Metal-Halide Antiperovskite Semiconductor Ferroelectric
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D6NJ00529B
_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/[σ²(Fo²)+(0.0909P)²+27.3245P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            d6nj00529b2.cif
_cod_data_source_block           YHYPTI7221_1_6_413K_auto
_cod_original_cell_volume        3237.35(16)
_cod_database_code               7064363
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.01911(19) 0.97747(17) -0.00158(16) 0.0533(2) Uani 1 1 d . . . . .
I2 I 0.0164(4) 0.9731(4) -0.07322(17) 0.0920(13) Uani 1 1 d . . . . .
I3 I 0.3073(3) 0.9754(3) -0.00268(16) 0.0817(6) Uani 1 1 d . . . . .
I4 I -0.2688(3) 0.9794(3) -0.00176(17) 0.0861(6) Uani 1 1 d . . . . .
I5 I 0.0176(3) 0.6896(2) -0.00098(17) 0.0792(6) Uani 1 1 d . . . . .
I6 I 0.0179(3) 1.2641(2) -0.00200(17) 0.0854(6) Uani 1 1 d . . . . .
I1 I 0.0175(4) 0.9823(4) 0.07106(17) 0.0766(9) Uani 1 1 d . . . . .
I7 I -0.4326(14) 0.5793(17) 0.0902(3) 0.367(8) Uani 0.67 1 d . . P . .
Cl1 Cl -0.4326(14) 0.5793(17) 0.0902(3) 0.367(8) Uani 0.33 1 d . . P . .
N1 N 0.900(5) 0.564(6) 0.0963(13) 0.264(16) Uani 1 1 d D U . . .
H1B H 0.806053 0.571238 0.098930 0.317 Uiso 1 1 calc R U . . .
H1C H 0.926243 0.589644 0.074201 0.317 Uiso 1 1 calc R U . . .
C1 C 0.955(5) 0.420(5) 0.1064(15) 0.265(16) Uani 1 1 d D U . . .
H1A H 0.929019 0.340969 0.090242 0.318 Uiso 1 1 calc R U . . .
C2 C 1.111(4) 0.459(6) 0.1073(15) 0.263(16) Uani 1 1 d D U . . .
H2A H 1.144261 0.477141 0.082984 0.316 Uiso 1 1 calc R U . . .
H2B H 1.165693 0.378846 0.116835 0.316 Uiso 1 1 calc R U . . .
C3 C 1.137(4) 0.590(6) 0.1303(17) 0.266(16) Uani 1 1 d D U . . .
H3A H 1.207975 0.654373 0.120200 0.319 Uiso 1 1 calc R U . . .
H3B H 1.160110 0.566987 0.155126 0.319 Uiso 1 1 calc R U . . .
C4 C 0.982(6) 0.641(5) 0.1249(16) 0.269(16) Uani 1 1 d D U . . .
H4A H 0.970296 0.744964 0.124255 0.323 Uiso 1 1 calc R U . . .
C5 C 0.896(5) 0.566(8) 0.1551(15) 0.267(16) Uani 1 1 d D U . . .
H5A H 0.942645 0.577171 0.178184 0.321 Uiso 1 1 calc R U . . .
H5B H 0.799306 0.604004 0.156640 0.321 Uiso 1 1 calc R U . . .
C6 C 0.894(5) 0.413(7) 0.1439(17) 0.266(16) Uani 1 1 d D U . . .
H6A H 0.796788 0.375300 0.143729 0.319 Uiso 1 1 calc R U . . .
H6B H 0.952478 0.354752 0.159677 0.319 Uiso 1 1 calc R U . . .
N2 N 0.502(5) 0.614(4) 0.0102(12) 0.208(12) Uani 1 1 d D U . . .
H2C H 0.535613 0.616319 0.032573 0.250 Uiso 1 1 calc R U . . .
H2D H 0.467582 0.699849 0.004088 0.250 Uiso 1 1 calc R U . . .
C7 C 0.609(5) 0.558(5) -0.0163(14) 0.207(12) Uani 1 1 d D U . . .
H7A H 0.692465 0.618264 -0.021236 0.249 Uiso 1 1 calc R U . . .
C8 C 0.504(6) 0.539(6) -0.0460(10) 0.208(13) Uani 1 1 d D U . . .
H8A H 0.552459 0.504905 -0.067385 0.250 Uiso 1 1 calc R U . . .
H8B H 0.459019 0.630285 -0.051608 0.250 Uiso 1 1 calc R U . . .
C9 C 0.390(5) 0.430(6) -0.0338(10) 0.211(13) Uani 1 1 d D U . . .
H9A H 0.421784 0.331276 -0.034677 0.253 Uiso 1 1 calc DR U . . .
H9B H 0.297885 0.441483 -0.045598 0.253 Uiso 1 1 calc R U . . .
C10 C 0.397(5) 0.498(5) 0.0045(13) 0.209(12) Uani 1 1 d D U . . .
H10A H 0.305907 0.508207 0.017219 0.251 Uiso 1 1 calc R U . . .
C11 C 0.506(6) 0.383(4) 0.0203(9) 0.206(13) Uani 1 1 d D U . . .
H11A H 0.520101 0.396202 0.045993 0.248 Uiso 1 1 calc DR U . . .
H11B H 0.473012 0.286236 0.015816 0.248 Uiso 1 1 calc DR U . . .
C12 C 0.635(5) 0.415(5) 0.0003(16) 0.202(12) Uani 1 1 d D U . . .
H12A H 0.651675 0.343049 -0.018139 0.243 Uiso 1 1 calc R U . . .
H12B H 0.717482 0.417981 0.016165 0.243 Uiso 1 1 calc R U . . .
N3 N 0.470(5) -0.039(5) 0.0925(12) 0.208(13) Uani 1 1 d D U . . .
H3C H 0.480646 -0.133158 0.089608 0.249 Uiso 1 1 calc R U . . .
H3D H 0.426497 -0.001102 0.073516 0.249 Uiso 1 1 calc R U . . .
C13 C 0.606(5) 0.033(5) 0.1012(14) 0.211(13) Uani 1 1 d D U . . .
H13A H 0.683720 0.016613 0.083905 0.253 Uiso 1 1 calc R U . . .
C14 C 0.629(5) -0.031(5) 0.1367(14) 0.210(13) Uani 1 1 d D U . . .
H14A H 0.713576 0.009590 0.147826 0.252 Uiso 1 1 calc R U . . .
H14B H 0.643794 -0.133594 0.134155 0.252 Uiso 1 1 calc R U . . .
C15 C 0.499(6) -0.004(5) 0.1606(10) 0.210(13) Uani 1 1 d D U . . .
H15A H 0.502394 0.086914 0.173273 0.252 Uiso 1 1 calc R U . . .
H15B H 0.477587 -0.081676 0.177014 0.252 Uiso 1 1 calc R U . . .
C16 C 0.401(5) -0.001(5) 0.1271(14) 0.208(13) Uani 1 1 d D U . . .
H16A H 0.304137 -0.040126 0.130662 0.250 Uiso 1 1 calc R U . . .
C17 C 0.408(5) 0.163(5) 0.1175(15) 0.215(13) Uani 1 1 d D U . . .
H17A H 0.333458 0.188465 0.100277 0.257 Uiso 1 1 calc R U . . .
H17B H 0.395649 0.221671 0.138885 0.257 Uiso 1 1 calc R U . . .
C18 C 0.550(6) 0.185(3) 0.1018(9) 0.216(13) Uani 1 1 d D U . . .
H18A H 0.608270 0.246527 0.116799 0.259 Uiso 1 1 calc R U . . .
H18B H 0.543621 0.224871 0.077778 0.259 Uiso 1 1 calc DR U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Pt1 I6 90.53(12) . . ?
I2 Pt1 I5 89.60(11) . . ?
I6 Pt1 I5 179.45(12) . . ?
I2 Pt1 I4 89.31(12) . . ?
I6 Pt1 I4 89.37(7) . . ?
I5 Pt1 I4 90.09(9) . . ?
I2 Pt1 I3 89.67(11) . . ?
I6 Pt1 I3 90.65(9) . . ?
I5 Pt1 I3 89.89(7) . . ?
I4 Pt1 I3 178.98(14) . . ?
I2 Pt1 I1 179.12(11) . . ?
I6 Pt1 I1 89.38(11) . . ?
I5 Pt1 I1 90.48(10) . . ?
I4 Pt1 I1 89.81(11) . . ?
I3 Pt1 I1 91.21(10) . . ?
C1 N1 C4 94.8(19) . . ?
N1 C1 C2 97(3) . . ?
N1 C1 C6 98(3) . . ?
C2 C1 C6 111(2) . . ?
C1 C2 C3 111(2) . . ?
C2 C3 C4 91(3) . . ?
N1 C4 C5 92(3) . . ?
N1 C4 C3 115(3) . . ?
C5 C4 C3 105(2) . . ?
C6 C5 C4 104(2) . . ?
C5 C6 C1 102(3) . . ?
C10 N2 C7 95(2) . . ?
C8 C7 C12 108(3) . . ?
C8 C7 N2 95(3) . . ?
C12 C7 N2 99(3) . . ?
C7 C8 C9 108(2) . . ?
C8 C9 C10 88(3) . . ?
N2 C10 C9 117(3) . . ?
N2 C10 C11 91(3) . . ?
C9 C10 C11 95(2) . . ?
C12 C11 C10 102(2) . . ?
C11 C12 C7 105(3) . . ?
C13 N3 C16 95(2) . . ?
C14 C13 N3 98(3) . . ?
C14 C13 C18 115(3) . . ?
N3 C13 C18 98(3) . . ?
C13 C14 C15 110(2) . . ?
C14 C15 C16 91(3) . . ?
N3 C16 C15 116(3) . . ?
N3 C16 C17 91(3) . . ?
C15 C16 C17 100(3) . . ?
C18 C17 C16 105(2) . . ?
C17 C18 C13 101(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 I2 2.661(4) . ?
Pt1 I6 2.677(2) . ?
Pt1 I5 2.688(2) . ?
Pt1 I4 2.689(2) . ?
Pt1 I3 2.691(2) . ?
Pt1 I1 2.698(4) . ?
N1 C1 1.48(2) . ?
N1 C4 1.49(2) . ?
C1 C2 1.50(2) . ?
C1 C6 1.51(2) . ?
C2 C3 1.51(2) . ?
C3 C4 1.54(2) . ?
C4 C5 1.55(2) . ?
C5 C6 1.48(2) . ?
N2 C10 1.47(3) . ?
N2 C7 1.49(3) . ?
C7 C8 1.48(3) . ?
C7 C12 1.50(3) . ?
C8 C9 1.54(3) . ?
C9 C10 1.56(3) . ?
C10 C11 1.59(3) . ?
C11 C12 1.45(3) . ?
N3 C13 1.47(3) . ?
N3 C16 1.48(3) . ?
C13 C14 1.47(3) . ?
C13 C18 1.51(3) . ?
C14 C15 1.53(3) . ?
C15 C16 1.54(3) . ?
C16 C17 1.58(3) . ?
C17 C18 1.46(3) . ?
