Exploring a lead-free organic‒inorganic semiconducting hybrid with above-room-temperature dielectric phase transition
Wang, Yuyin; Han, Shiguo; Liu, Xitao; Wu, Zhenyue; Sun, Zhihua; Dey, Dhananjay; Li, Yaobin; Luo, Junhua; RSC Advances 10 (2020) 17492–17496; doi:10.1039/C9RA09289G

data_7240455
_publ_section_title
;
 Exploring a lead-free organic--inorganic semiconducting hybrid with
 above-room-temperature dielectric phase transition
;
_journal_issue                   30
_journal_name_full               'RSC Advances'
_journal_page_first              17492
_journal_page_last               17496
_journal_paper_doi               10.1039/C9RA09289G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C24 H56 Bi2 Cl10 N4'
_chemical_formula_weight         1173.19
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           Triclinic'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-11-26 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                76.4740(10)
_cell_angle_beta                 69.2450(10)
_cell_angle_gamma                89.3230(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9718(4)
_cell_length_b                   12.4092(4)
_cell_length_c                   15.8390(6)
_cell_measurement_reflns_used    9348
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.58
_cell_volume                     2132.77(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43425
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    8.887
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       white
_exptl_crystal_F_000             1128
_refine_diff_density_max         5.630
_refine_diff_density_min         -2.541
_refine_diff_density_rms         0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         9781
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+12.2588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                7839
_reflns_number_total             9781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ra09289g2.cif
_cod_data_source_block           rtp
_cod_depositor_comments
'Adding full bibliography for 7240454--7240455.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7240455