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_7061915
_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         'C5 H13 Br3 Cl N Pb'
_chemical_formula_sum            'C5 H13 Br3 Cl N Pb'
_chemical_formula_weight         569.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-07-09 deposited with the CCDC.	2022-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.279(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0546(5)
_cell_length_b                   17.6736(8)
_cell_length_c                   8.1163(3)
_cell_measurement_reflns_used    3708
_cell_measurement_temperature    332.99(11)
_cell_measurement_theta_max      30.9150
_cell_measurement_theta_min      2.2930
_cell_volume                     1291.04(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      332.99(11)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6242
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.482
_diffrn_reflns_theta_min         2.305
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    22.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.930
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details
;
 Flack x determined using 869 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(11)
_refine_ls_extinction_coef       0.00173(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2189
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0260P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0576
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.846
_reflns_Friedel_fraction_max     0.834
_reflns_number_gt                2037
_reflns_number_total             2189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03613d2.cif
_cod_data_source_block           cc
_cod_depositor_comments
'Adding full bibliography for 7061914--7061917.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7061915
_shelxl_version_number           2014-3
_shelx_res_checksum              5066