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_4349944
_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_moiety         'Bi Br5, 2(C6 H14 N)'
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2018-01-18
_audit_creation_method
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Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
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_audit_update_record
;
2018-01-23 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.785(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9337(4)
_cell_length_b                   7.8094(2)
_cell_length_c                   21.1115(6)
_cell_measurement_reflns_used    7423
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      29.3640
_cell_measurement_theta_min      3.7040
_cell_volume                     2132.16(10)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -15.00   87.00   1.0000   14.2600
omega____ theta____ kappa____ phi______ frames
    -       11.3879   38.0000  150.0000 102

  2 omega  -18.00   85.00   1.0000   14.2600
omega____ theta____ kappa____ phi______ frames
    -       11.3879   57.0000 -150.0000 103

  3 omega  -20.00   47.00   1.0000   14.2600
omega____ theta____ kappa____ phi______ frames
    -       11.3879  -99.0000  120.0000 67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0066198000
_diffrn_orient_matrix_UB_12      0.0012376000
_diffrn_orient_matrix_UB_13      0.0333992000
_diffrn_orient_matrix_UB_21      0.0529971000
_diffrn_orient_matrix_UB_22      0.0207472000
_diffrn_orient_matrix_UB_23      -0.0036194000
_diffrn_orient_matrix_UB_31      -0.0124895000
_diffrn_orient_matrix_UB_32      0.0884212000
_diffrn_orient_matrix_UB_33      0.0003726000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12034
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.596
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    17.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.520
_exptl_crystal_F_000             1488
_refine_diff_density_max         1.768
_refine_diff_density_min         -1.860
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.174
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+18.8263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3364
_reflns_number_total             3743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi01097h2.cif
_cod_data_source_block           100K
_cod_original_cell_volume        2132.15(10)
_cod_database_code               4349944
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N Bi Br'
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N1(H1A,H1B), C8(H8A,H8B), C6(H6A,H6B), C9(H9A,H9B), C5(H5A,H5B),
 C12(H12A,H12B), C10(H10A,H10B), C3(H3A,H3B), C7(H7A,H7B), C1(H1C,H1D),
 C11(H11A,H11B), C4(H4A,H4B), C2(H2C,H2D)
;
_olex2_submission_special_instructions 'No special instructions were received'