Structural phase transition and dielectric anisotropy properties of a lead-free organic‒inorganic hybrid
Yang, Tao; Teng, Bing; Han, Shiguo; Li, Maofan; Xu, Zhiyun; Li, Yaobin; Liu, Yi; Luo, Junhua; Sun, Zhihua; Inorganic Chemistry Frontiers 6 (2019) 1761–; doi:10.1039/C9QI00365G

data_4350032
_publ_section_title
;
 Structural phase transition and dielectric anisotropy properties of a
 lead-free organic--inorganic hybrid
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1761
_journal_paper_doi               10.1039/C9QI00365G
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C9 H24 Bi Br6 N3'
_chemical_formula_weight         862.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-01-18 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.8660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2211(5)
_cell_length_b                   8.3379(2)
_cell_length_c                   12.2913(3)
_cell_measurement_reflns_used    2371
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.98
_cell_volume                     2210.94(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22778
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.221
_exptl_absorpt_coefficient_mu    18.811
_exptl_crystal_density_diffrn    2.592
_exptl_crystal_description       Flake
_exptl_crystal_F_000             1568
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.876
_refine_diff_density_rms         0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2717
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+7.9235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2085
_reflns_number_total             2717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00365g2.cif
_cod_data_source_block           11
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4350032
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              83672
_shelx_hkl_checksum              60451