Two-dimensional layered perovskite ferroelectric with giant piezoelectric voltage coefficient.
Chen, Xiao-Gang; Song, Xian-Jiang; Zhang, Zhi-Xu; Li, Peng-Fei; Ge, Jia-Zhen; Tang, Yuan-Yuan; Gao, Ji-Xing; Zhang, Wan-Ying; Fu, Da-Wei; You, Yu-Meng; Xiong, Ren-Gen; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b12368

data_4133890
_publ_section_title
;
 Two-dimensional layered perovskite ferroelectric with giant piezoelectric
 voltage coefficient.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b12368
_journal_year                    2019
_chemical_formula_moiety         'Br4 Pb, 2(C5 H12 N O)'
_chemical_formula_sum            'C10 H24 Br4 N2 O2 Pb'
_chemical_formula_weight         731.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.890(3)
_cell_length_b                   8.8834(9)
_cell_length_c                   8.0708(8)
_cell_measurement_reflns_used    1612
_cell_measurement_temperature    443(2)
_cell_measurement_theta_max      30.2900
_cell_measurement_theta_min      3.0280
_cell_volume                     1927.9(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      443(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1053
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3629
_diffrn_reflns_point_group_measured_fraction_full 0.854
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.415
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    17.041
_exptl_absorpt_correction_T_max  0.024
_exptl_absorpt_correction_T_min  0.01
_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            colorless
_exptl_crystal_density_diffrn    2.519
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         6.440
_refine_diff_density_min         -4.498
_refine_diff_density_rms         0.867
_refine_ls_abs_structure_details
;
 Flack x determined using 270 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(5)
_refine_ls_extinction_coef       0.0055(16)
_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   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1746
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0857
_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^)+(0.2200P)^2^+90.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.3528
_reflns_Friedel_coverage         0.586
_reflns_Friedel_fraction_full    0.686
_reflns_Friedel_fraction_max     0.686
_reflns_number_gt                1133
_reflns_number_total             1746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b12368_si_003.cif
_cod_data_source_block           CMC21
_cod_database_code               4133890
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              70713
_shelx_hkl_checksum              70516