Successive near-room-temperature dielectric phase transitions in a lead-free hybrid perovskite-like compound
Zhang, Jing; Han, Shiguo; Liu, Xitao; Ji, Chengmin; Tao, Kewen; Asghar, Muhammad Adnan; Luo, Junhua; Sun, Zhihua; Inorganic Chemistry Frontiers 6 (2019) 233–; doi:10.1039/C8QI01097H

data_4349946
_publ_section_title
;
 Successive near-room-temperature dielectric phase transitions in a
 lead-free hybrid perovskite-like compound
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              233
_journal_paper_doi               10.1039/C8QI01097H
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C12 H28 Bi Br5 N2'
_chemical_formula_weight         808.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-05-10 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.293(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1935(2)
_cell_length_b                   8.00660(10)
_cell_length_c                   20.9454(3)
_cell_measurement_reflns_used    6801
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.0990
_cell_measurement_theta_min      3.9610
_cell_volume                     2212.01(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12566
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.361
_diffrn_reflns_theta_min         3.920
_exptl_absorpt_coefficient_mu    26.174
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1488
_refine_diff_density_max         2.760
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4318
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0528P)^2^+37.0401P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3967
_reflns_number_total             4318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi01097h2.cif
_cod_data_source_block           285K
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4349946
_shelxl_version_number           2013-2
_shelx_res_checksum              68811
_shelx_hkl_checksum              62992