A new organic–inorganic hybrid perovskite ferroelectric [ClCH2CH2N(CH3)3][PbBr3] and Its PVDF matrix-assisted highly-oriented flexible ferroelectric films
Li, Duo-Fu; Zhao, Peng-Ju; Deng, Xiang-Hong; Wu, Yao-Zhen; He, Xiao-Li; Liu, Dong-Sheng; Li, Yong-Xiu; Sui, Yan; New Journal of Chemistry 46 (2022) 19391–19400; doi:10.1039/D2NJ03613D

data_7061917
_publ_section_title
;
 A new organic--inorganic hybrid perovskite ferroelectric
 [ClCH2CH2N(CH3)3][PbBr3] and Its PVDF matrix-assisted highly-oriented
 flexible ferroelectric films
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19391
_journal_page_last               19400
_journal_paper_doi               10.1039/D2NJ03613D
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C10 H26 Br6 Cl2 N2 Pb2'
_chemical_formula_sum            'C10 H26 Br6 Cl2 N2 Pb2'
_chemical_formula_weight         1139.07
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-09-19 deposited with the CCDC.	2022-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9300(7)
_cell_length_b                   17.238(2)
_cell_length_c                   9.7334(12)
_cell_measurement_reflns_used    1574
_cell_measurement_temperature    340(2)
_cell_measurement_theta_max      17.3070
_cell_measurement_theta_min      4.1040
_cell_volume                     1330.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      340(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1180
_diffrn_reflns_av_unetI/netI     0.1751
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10745
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.264
_diffrn_reflns_theta_min         3.491
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    21.845
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.843
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         2.921
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.207
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.24(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         3181
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.3323
_refine_ls_R_factor_gt           0.1035
_refine_ls_shift/su_max          0.377
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1139P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2319
_refine_ls_wR_factor_ref         0.3304
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                914
_reflns_number_total             3181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03613d2.cif
_cod_data_source_block           33
_cod_depositor_comments
'Adding full bibliography for 7061914--7061917.cif.'
_cod_database_code               7061917
_shelx_estimated_absorpt_t_min   0.070
_shelx_estimated_absorpt_t_max   0.104
_shelxl_version_number           2014-3
_shelx_res_checksum              19597