Two-dimensional Organic-Inorganic Perovskite Ferroelectric Semiconductor with the Fluorinated Aromatic Spacers.
Shi, Ping-Ping; Lu, Si-Qi; Song, Xian-Jiang; Chen, Xiao-Gang; Liao, Wei-Qiang; Li, Peng-Fei; Tang, Yuan-Yuan; Xiong, Ren-Gen; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b10048

data_4129081
_publ_section_title
;
 Two-dimensional Organic-Inorganic Perovskite Ferroelectric Semiconductor
 with the Fluorinated Aromatic Spacers.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b10048
_journal_year                    2019
_chemical_formula_moiety         'Cl4 Pb, 2(C7 H9 F N)'
_chemical_formula_sum            'C14 H18 Cl4 F2 N2 Pb'
_chemical_formula_weight         601.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.879(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3916(13)
_cell_length_b                   7.5212(5)
_cell_length_c                   7.7601(5)
_cell_measurement_reflns_used    5607
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      30.3090
_cell_measurement_theta_min      2.9550
_cell_volume                     1012.74(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.817
_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  0.0321
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9261
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.609
_diffrn_reflns_theta_min         2.952
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    8.872
_exptl_absorpt_correction_T_max  0.185
_exptl_absorpt_correction_T_min  0.123
_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    1.972
_exptl_crystal_description       sheet
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         3121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0365P)^2^+2.5681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1975
_reflns_number_total             3121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b10048_si_004.cif
_cod_data_source_block           P21C
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4129081
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              27597
_shelx_hkl_checksum              15816