Observation of vortex domains in a two-dimensional lead iodide perovskite ferroelectric.
Zhang, Han-Yue; Song, Xian-Jiang; Chen, Xiao-Gang; Zhang, Zhi-Xu; You, Yu-Meng; Tang, Yuan-Yuan; Xiong, Ren-Gen; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c00371

data_4134280
_publ_section_title
;
 Observation of vortex domains in a two-dimensional lead iodide perovskite
 ferroelectric.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00371
_journal_year                    2020
_chemical_formula_moiety         'I10 Pb3, 2(I8 Pb2), 12(C5 H10 F2 N)'
_chemical_formula_sum            'C60 H120 F24 I26 N12 Pb7'
_chemical_formula_weight         6215.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.546(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.1842(5)
_cell_length_b                   8.7380(2)
_cell_length_c                   32.9196(7)
_cell_measurement_reflns_used    27615
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      29.3450
_cell_measurement_theta_min      2.4660
_cell_volume                     6783.5(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.889
_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  0.1458
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            56636
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.905
_diffrn_reflns_theta_min         2.486
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    14.639
_exptl_absorpt_correction_T_max  0.04
_exptl_absorpt_correction_T_min  0.017
_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            yellow
_exptl_crystal_density_diffrn    3.043
_exptl_crystal_description       prism
_exptl_crystal_F_000             5464
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         6.376
_refine_diff_density_min         -3.459
_refine_diff_density_rms         0.390
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.508(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         16568
_refine_ls_number_restraints     521
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1525P)^2^+136.3916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2644
_refine_ls_wR_factor_ref         0.2828
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.891
_reflns_number_gt                12090
_reflns_number_total             19637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00371_si_005.cif
_cod_data_source_block           C2
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4134280
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              48272
_shelx_hkl_checksum              79115