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_4004066
_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         'C12 H11 N2 O, Br'
_chemical_formula_sum            'C12 H11 Br N2 O'
_chemical_formula_weight         279.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.000(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4902(12)
_cell_length_b                   7.3161(4)
_cell_length_c                   13.3109(10)
_cell_measurement_reflns_used    3129
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0560
_cell_measurement_theta_min      3.1430
_cell_volume                     1169.22(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.804
_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  0.0577
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8079
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.290
_diffrn_reflns_theta_min         3.169
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.495
_exptl_absorpt_correction_T_max  0.464
_exptl_absorpt_correction_T_min  0.396
_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    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0244P)^2^+0.4766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1924
_reflns_number_total             2818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c03906_si_004.cif
_cod_data_source_block           P21C
_cod_original_cell_volume        1169.23(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4004066
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              64799
_shelx_hkl_checksum              19731