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_4129080
_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         '4(Cl Pb0.25), 2(C7 H9 F N)'
_chemical_formula_sum            'C14 H18 Cl4 F2 N2 Pb'
_chemical_formula_weight         601.3
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.5315(2)
_cell_length_b                   5.5315(2)
_cell_length_c                   35.712(7)
_cell_measurement_reflns_used    2177
_cell_measurement_temperature    493(2)
_cell_measurement_theta_max      27.5760
_cell_measurement_theta_min      3.7050
_cell_volume                     1092.7(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      493(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.883
_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  0.0689
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            3276
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.578
_diffrn_reflns_theta_min         3.423
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    8.223
_exptl_absorpt_correction_T_max  0.164
_exptl_absorpt_correction_T_min  0.07
_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    1.828
_exptl_crystal_description       sheet
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.200
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         571
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0903P)^2^+0.4883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                447
_reflns_number_total             571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b10048_si_007.cif
_cod_data_source_block           I4MMM
_cod_database_code               4129080
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              50724
_shelx_hkl_checksum              67331