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_4133889
_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         731.14
_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                   26.972(5)
_cell_length_b                   8.9027(18)
_cell_length_c                   7.9566(16)
_cell_measurement_reflns_used    4996
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.5360
_cell_measurement_theta_min      2.4790
_cell_volume                     1910.6(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6363
_diffrn_reflns_point_group_measured_fraction_full 0.805
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         3.021
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    17.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.542
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.987
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.195
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.006(13)
_refine_ls_extinction_coef       0.00298(13)
_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   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1764
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0163P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.466
_reflns_Friedel_fraction_full    0.577
_reflns_Friedel_fraction_max     0.540
_reflns_number_gt                1641
_reflns_number_total             1764
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b12368_si_002.cif
_cod_data_source_block           (ATHP)2PbBr4
_cod_original_cell_volume        1910.5(7)
_cod_database_code               4133889
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              80804
_shelx_hkl_checksum              24454