#------------------------------------------------------------------------------ #$Date: 2026-06-05 20:25:51 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306459 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064362.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_7064362 loop_ _publ_author_name 'Zhou, Wen' 'Shi, Chao' 'Xu, Liang' 'Wang, Ze-Jie' 'Wang, Na' 'Liao, Rong-Meng' 'An, Zhen' 'Ye, Heng-Yun' 'Miao, Le-Ping' _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 Cl0.33 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_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. ; _shelx_res_file ; TITL 1 in Pm-3m 1.res created by SHELXL-2017/1 at 23:14:32 on 31-Dec-2021 CELL 0.71073 9.3753 9.3753 9.3753 90.000 90.000 90.000 ZERR 1.00 0.0005 0.0005 0.0005 0.000 0.000 0.000 LATT 1 SYMM -X, -Y, Z SYMM -X, Y, -Z SYMM X, -Y, -Z SYMM Z, X, Y SYMM Z, -X, -Y SYMM -Z, -X, Y SYMM -Z, X, -Y SYMM Y, Z, X SYMM -Y, Z, -X SYMM Y, -Z, -X SYMM -Y, -Z, X SYMM Y, X, -Z SYMM -Y, -X, -Z SYMM Y, -X, Z SYMM -Y, X, Z SYMM X, Z, -Y SYMM -X, Z, Y SYMM -X, -Z, -Y SYMM X, -Z, Y SYMM Z, Y, -X SYMM Z, -Y, X SYMM -Z, Y, X SYMM -Z, -Y, -X SFAC C H N I PT Cl UNIT 18 36 3 6.67 1 0.33 L.S. 14 BOND TEMP 200 FMAP 2 ACTA PLAN 20 SUMP 0.125 0 1 2 1 3 WGHT 0.116000 FVAR 0.25898 0.05545 0.06955 0.45744 PT1 5 0.000000 0.000000 0.000000 10.02083 0.07092 0.07092 = 0.07092 0.00000 0.00000 0.00000 I1 4 0.000000 0.286716 0.000000 10.12500 0.12341 0.07355 = 0.12341 0.00000 0.00000 0.00000 exyz I2 CL1 EADP I2 CL1 I2 4 0.372643 0.372643 0.372643 20.16667 0.28617 CL1 6 0.372643 0.372643 0.372643 30.16667 0.28617 C1 1 0.451418 0.054788 0.381113 41.00000 0.23091 HKLF 4 REM 1 in Pm-3m REM R1 = 0.0602 for 146 Fo > 4sig(Fo) and 0.1040 for all 291 data REM 14 parameters refined using 1 restraints END WGHT 0.1160 0.0000 REM Highest difference peak 1.198, deepest hole -0.741, 1-sigma level 0.245 Q1 1 0.1077 0.0000 0.0000 10.12500 0.05 1.20 Q2 1 0.0000 0.3979 0.0000 10.12500 0.05 0.84 Q3 1 0.0000 0.2551 0.0996 10.50000 0.05 0.76 Q4 1 0.0531 0.1751 0.0000 10.50000 0.05 0.75 Q5 1 0.2847 0.0000 0.2847 10.25000 0.05 0.60 Q6 1 0.5000 0.1534 0.5000 10.12500 0.05 0.53 Q7 1 0.4321 0.1503 0.3920 11.00000 0.05 0.52 Q8 1 0.4009 0.4009 0.5000 10.25000 0.05 0.48 Q9 1 0.5000 0.1772 0.4148 10.50000 0.05 0.48 Q10 1 0.5000 0.1634 0.3803 10.50000 0.05 0.47 Q11 1 0.0594 0.3629 0.0594 10.50000 0.05 0.35 Q12 1 0.2835 0.2314 0.2314 10.50000 0.05 0.32 Q13 1 0.2503 0.2503 0.2503 10.16667 0.05 0.29 Q14 1 0.4578 0.5000 0.5000 10.12500 0.05 0.26 Q15 1 0.5000 0.0000 0.3654 10.25000 0.05 0.26 Q16 1 0.0000 0.2134 0.1762 10.50000 0.05 0.25 Q17 1 0.5000 0.0000 0.2063 10.25000 0.05 0.23 Q18 1 0.2812 0.5000 0.5000 10.12500 0.05 0.20 Q19 1 0.1970 0.1970 0.1970 10.16667 0.05 0.18 Q20 1 0.1108 0.4175 0.1387 11.00000 0.05 0.16 ; _shelx_res_checksum 87850 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' 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 0.000000 0.000000 0.000000 0.0709(9) Uani 1 48 d S T P . . I1 I 0.000000 0.2867(2) 0.000000 0.1068(11) Uani 1 8 d S T P . . I2 I 0.373(7) 0.373(7) 0.373(7) 0.29(5) Uiso 0.055(3) 6 d S . P . . Cl1 Cl 0.373(7) 0.373(7) 0.373(7) 0.29(5) Uiso 0.070(3) 6 d S . P . . C1 C 0.451(5) 0.055(5) 0.381(3) 0.23(3) Uiso 0.46(3) 1 d . . P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0709(9) 0.0709(9) 0.0709(9) 0.000 0.000 0.000 I1 0.1234(13) 0.0736(14) 0.1234(13) 0.000 0.000 0.000 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 I1 Pt1 I1 180.0 33 9 ? I1 Pt1 I1 90.0 33 25 ? I1 Pt1 I1 90.0 9 25 ? I1 Pt1 I1 90.0 33 5 ? I1 Pt1 I1 90.0 9 5 ? I1 Pt1 I1 90.0 25 5 ? I1 Pt1 I1 90.0 33 29 ? I1 Pt1 I1 90.0 9 29 ? I1 Pt1 I1 90.0 25 29 ? I1 Pt1 I1 180.0 5 29 ? I1 Pt1 I1 90.0 33 . ? I1 Pt1 I1 90.0 9 . ? I1 Pt1 I1 180.0 25 . ? I1 Pt1 I1 90.0 5 . ? I1 Pt1 I1 90.0 29 . ? I2 I2 I2 90.001(5) 28_655 26_556 ? I2 I2 I2 90.001(7) 28_655 27_565 ? I2 I2 I2 90.001(5) 26_556 27_565 ? C1 C1 C1 134.999(9) 28_655 48 ? C1 C1 C1 90.001(4) 28_655 27 ? C1 C1 C1 90.003(9) 48 27 ? C1 C1 C1 48(4) 28_655 2_655 ? C1 C1 C1 118(3) 48 2_655 ? C1 C1 C1 42(4) 27 2_655 ? C1 C1 C1 118(2) 28_655 22 ? C1 C1 C1 48(4) 48 22 ? C1 C1 C1 42(4) 27 22 ? C1 C1 C1 76(5) 2_655 22 ? C1 C1 C1 113(2) 28_655 21_556 ? C1 C1 C1 22(2) 48 21_556 ? C1 C1 C1 90.002(6) 27 21_556 ? C1 C1 C1 104.9(10) 2_655 21_556 ? C1 C1 C1 52(4) 22 21_556 ? C1 C1 C1 23(2) 28_655 23_655 ? C1 C1 C1 112(2) 48 23_655 ? C1 C1 C1 90.000(10) 27 23_655 ? C1 C1 C1 52(4) 2_655 23_655 ? C1 C1 C1 104.7(11) 22 23_655 ? C1 C1 C1 90.000(3) 21_556 23_655 ? C1 C1 C1 109.4(19) 28_655 47_556 ? C1 C1 C1 38(2) 48 47_556 ? C1 C1 C1 59(3) 27 47_556 ? C1 C1 C1 80(4) 2_655 47_556 ? C1 C1 C1 24(3) 22 47_556 ? C1 C1 C1 31(3) 21_556 47_556 ? C1 C1 C1 90.000(2) 23_655 47_556 ? C1 C1 C1 38(2) 28_655 45_655 ? C1 C1 C1 109(2) 48 45_655 ? C1 C1 C1 59(3) 27 45_655 ? C1 C1 C1 24(3) 2_655 45_655 ? C1 C1 C1 81(4) 22 45_655 ? C1 C1 C1 90.000(2) 21_556 45_655 ? C1 C1 C1 31(3) 23_655 45_655 ? C1 C1 C1 75(2) 47_556 45_655 ? 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 I1 2.688(2) 33 ? Pt1 I1 2.688(2) 9 ? Pt1 I1 2.688(2) 25 ? Pt1 I1 2.688(2) 5 ? Pt1 I1 2.688(2) 29 ? Pt1 I1 2.688(2) . ? I2 I2 2.39(13) 28_655 ? I2 I2 2.39(13) 26_556 ? I2 I2 2.39(13) 27_565 ? C1 C1 0.91(10) 28_655 ? C1 C1 0.93(8) 48 ? C1 C1 1.03(10) 27 ? C1 C1 1.37(9) 2_655 ? C1 C1 1.39(9) 22 ? C1 C1 1.70(4) 21_556 ? C1 C1 1.70(4) 23_655 ? C1 C1 1.99(5) 47_556 ? C1 C1 1.99(5) 45_655 ?