Trilayered Lead Chloride Perovskite Ferroelectric Affording Self-Powered Visible-Blind Ultraviolet Photodetection with Large Zero-Bias Photocurrent.
Wang, Sasa; Li, Lina; Weng, Wen; Ji, Chengmin; Liu, Xitao; Sun, Zhihua; Lin, Wenxiong; Hong, Maochun; Luo, Junhua; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b10919

data_4133868
_publ_section_title
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 Trilayered Lead Chloride Perovskite Ferroelectric Affording Self-Powered
 Visible-Blind Ultraviolet Photodetection with Large Zero-Bias
 Photocurrent.
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_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b10919
_journal_year                    2019
_chemical_formula_sum            'C8 H32 Cl10 N4 Pb3'
_chemical_formula_weight         1160.45
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7221(5)
_cell_length_b                   5.7221(5)
_cell_length_c                   45.787(6)
_cell_measurement_reflns_used    1885
_cell_measurement_temperature    420(2)
_cell_measurement_theta_max      33.42
_cell_measurement_theta_min      2.67
_cell_volume                     1499.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      420(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            3765
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    17.699
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slice
_exptl_crystal_F_000             1048
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.322
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         468
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.313
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0946P)^2^+12.1758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                401
_reflns_number_total             468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b10919_si_003.cif
_cod_data_source_block           c:\users\dell\desktop\2\4htp\autost~1\wss4bc
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_original_sg_symbol_H-M      I4/mmm
_cod_database_code               4133868