Two-Dimensional Hybrid Perovskite-Type Ferroelectric for Highly Polarization-Sensitive Shortwave Photodetection.
Li, Lina; Liu, Xitao; Li, Yaobin; Xu, Zhiyun; Wu, Zhenyue; Han, Shiguo; Tao, Kewen; Hong, Maochun; Luo, Junhua; Sun, Zhihua; Journal of the American Chemical Society 141 (2019) 2623–2629; doi:10.1021/jacs.8b12948

data_4128208
_publ_section_title
;
 Two-Dimensional Hybrid Perovskite-Type Ferroelectric for Highly
 Polarization-Sensitive Shortwave Photodetection.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2623
_journal_page_last               2629
_journal_paper_doi               10.1021/jacs.8b12948
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C9 H30 Br7 N3 Pb2'
_chemical_formula_weight         1154.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.4594(13)
_cell_length_b                   8.4214(2)
_cell_length_c                   8.3557(2)
_cell_measurement_reflns_used    2072
_cell_measurement_temperature    355(2)
_cell_measurement_theta_max      73.179
_cell_measurement_theta_min      4.4660
_cell_volume                     2776.63(13)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      355(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4168
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.330
_diffrn_reflns_theta_min         4.482
_exptl_absorpt_coefficient_mu    35.085
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.761
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_refine_diff_density_max         1.585
_refine_diff_density_min         -3.012
_refine_diff_density_rms         0.283
_refine_ls_extinction_coef       0.00024(3)
_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   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1478
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0543
_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^)+(0.1023P)^2^+23.7721P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1183
_reflns_number_total             1478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b12948_si_003.cif
_cod_data_source_block           D:355K
_cod_database_code               4128208
_shelxl_version_number           2013-2
_shelx_res_checksum              91190
_shelx_hkl_checksum              29007