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_4350031
_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           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-01-18 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.2400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.2975(13)
_cell_length_b                   8.1370(3)
_cell_length_c                   22.1923(9)
_cell_measurement_reflns_used    9309
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.65
_cell_volume                     4267.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0729
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.608
_diffrn_reflns_theta_min         2.276
_exptl_absorpt_coefficient_mu    19.494
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.686
_exptl_crystal_description       Flake
_exptl_crystal_F_000             3136
_refine_diff_density_max         1.317
_refine_diff_density_min         -2.345
_refine_diff_density_rms         0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         4921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0340P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4444
_reflns_number_total             4921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00365g2.cif
_cod_data_source_block           429
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4350031
_shelxl_version_number           2013-2
_shelx_res_checksum              17163
_shelx_hkl_checksum              94471