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_4129082
_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 N), 2(F)'
_chemical_formula_sum            'C14 H18 Cl4 F2 N2 Pb'
_chemical_formula_weight         601.30
_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                   5.54080(10)
_cell_length_b                   5.54080(10)
_cell_length_c                   34.042(3)
_cell_measurement_reflns_used    2363
_cell_measurement_temperature    463(2)
_cell_measurement_theta_max      29.2500
_cell_measurement_theta_min      3.6020
_cell_volume                     1045.11(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      463(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.902
_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  0.0483
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            2541
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.456
_diffrn_reflns_theta_min         3.591
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    8.597
_exptl_absorpt_correction_T_max  0.179
_exptl_absorpt_correction_T_min  0.087
_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    1.911
_exptl_crystal_description       sheet
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.522
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         486
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0646
_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^)+(0.1301P)^2^+9.1364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.1976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                438
_reflns_number_total             486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b10048_si_003.cif
_cod_data_source_block           I4MMM
_cod_database_code               4129082
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              60473
_shelx_hkl_checksum              12925