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_4133888
_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         'Br3 Pb, C5 H12 N S'
_chemical_formula_sum            'C5 H12 Br3 N Pb S'
_chemical_formula_weight         565.14
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.229(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0507(3)
_cell_length_b                   8.0718(3)
_cell_length_c                   18.7029(8)
_cell_measurement_reflns_used    5615
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6610
_cell_measurement_theta_min      2.6350
_cell_volume                     1205.72(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.818
_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  0.0656
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13412
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.726
_diffrn_reflns_theta_min         2.647
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    24.057
_exptl_absorpt_correction_T_max  0.005
_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            colorless
_exptl_crystal_density_diffrn    3.113
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2359
_reflns_number_total             3758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b12368_si_004.cif
_cod_data_source_block           P21N
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4133888
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              6356
_shelx_hkl_checksum              69646