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_4004068
_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         '2(C12 H11 N2 O), Br4 Cd'
_chemical_formula_sum            'C24 H22 Br4 Cd N4 O2'
_chemical_formula_weight         830.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                97.280(3)
_cell_angle_beta                 90.319(3)
_cell_angle_gamma                94.783(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2789(4)
_cell_length_b                   9.3226(4)
_cell_length_c                   16.7163(6)
_cell_measurement_reflns_used    4554
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1830
_cell_measurement_theta_min      2.1860
_cell_volume                     1429.18(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.792
_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  0.1798
_diffrn_reflns_av_unetI/netI     0.2056
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15084
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.312
_diffrn_reflns_theta_min         2.203
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    6.383
_exptl_absorpt_correction_T_max  0.230
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.547
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0699
_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^)+(0.0512P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3289
_reflns_number_total             6796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c03906_si_002.cif
_cod_data_source_block           p-1
_cod_database_code               4004068
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              20706
_shelx_hkl_checksum              1140