A Photochromic Organic–Inorganic Hybrid Schiff Base Metal Halide Ferroelectric
Lv, Hui-Peng; Xu, Zhe-Kun; Yu, Hang; Huang, Chao-Ran; Wang, Zhong-Xia; Chemistry of Materials 34 (2022) 1737–1745; doi:10.1021/acs.chemmater.1c03906

data_4004065
_publ_section_title
;
 A Photochromic Organic--Inorganic Hybrid Schiff Base Metal Halide
 Ferroelectric
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1737
_journal_page_last               1745
_journal_paper_doi               10.1021/acs.chemmater.1c03906
_journal_volume                  34
_journal_year                    2022
_chemical_formula_moiety         'C24 H22 Cd I4 N4 O2'
_chemical_formula_sum            'C24 H22 Cd I4 N4 O2'
_chemical_formula_weight         1018.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.817(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5433(7)
_cell_length_b                   9.6018(3)
_cell_length_c                   15.8277(4)
_cell_measurement_reflns_used    11140
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6330
_cell_measurement_theta_min      2.3550
_cell_volume                     3044.27(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14201
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.033
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    4.800
_exptl_absorpt_correction_T_max  0.383
_exptl_absorpt_correction_T_min  0.246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_description       plate
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Flack x determined using 2023 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4900
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0455P)^2^+5.7335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.827
_reflns_Friedel_fraction_max     0.827
_reflns_number_gt                4676
_reflns_number_total             4900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c03906_si_003.cif
_cod_data_source_block           pdsacdi4_293k_auto_re
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4004065
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              87897
_shelx_hkl_checksum              18115