Large Electrostrictive Coefficient in a Two-Dimensional Hybrid Perovskite Ferroelectric.
Zhang, Han-Yue; Zhang, Zhi-Xu; Chen, Xiao-Gang; Song, Xian-Jiang; Zhang, Yi; Xiong, Ren-Gen; Journal of the American Chemical Society 143 (2021) 1664–1672; doi:10.1021/jacs.0c12907

data_4135512
_publ_section_title
;
 Large Electrostrictive Coefficient in a Two-Dimensional Hybrid Perovskite
 Ferroelectric.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1664
_journal_page_last               1672
_journal_paper_doi               10.1021/jacs.0c12907
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         'Br4 Pb, C5 H16 N2'
_chemical_formula_sum            'C5 H16 Br4 N Pb'
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_cell_formula_units_Z            2
_cell_length_a                   11.9047(6)
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_cell_length_c                   9.7130(6)
_cell_measurement_reflns_used    2114
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1750
_cell_measurement_theta_min      2.6850
_cell_volume                     695.01(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3863
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.847
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_diffrn_reflns_theta_min         2.706
_diffrn_source                   'Rotating-anode X-ray tube'
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_exptl_absorpt_correction_T_max  0.003
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.948
_exptl_crystal_description       sheet
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_refine_diff_density_max         3.956
_refine_diff_density_min         -5.222
_refine_diff_density_rms         0.951
_refine_ls_extinction_coef       0.022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1072
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0820
_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^)+(0.1486P)^2^+0.6366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2286
_reflns_Friedel_coverage         0.000
_reflns_number_gt                799
_reflns_number_total             1072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c12907_si_002.cif
_cod_data_source_block           PMMA
_cod_depositor_comments
'Adding full bibliography for 4135512--4135514.cif.'
_cod_database_code               4135512
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.053
_shelx_estimated_absorpt_t_max   0.067
_shelx_res_checksum              27055
_shelx_hkl_checksum              23100