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_4134279
_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         'I3 Pb, C5 H12 N'
_chemical_formula_sum            'C5 H12 I3 N Pb'
_chemical_formula_weight         674.06
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-C 2c 2'
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   8.7153(3)
_cell_length_b                   18.4430(7)
_cell_length_c                   8.1281(3)
_cell_measurement_reflns_used    3002
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      31.0160
_cell_measurement_theta_min      3.3290
_cell_volume                     1306.48(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.815
_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  0.0303
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4410
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.581
_diffrn_reflns_theta_min         2.585
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    19.954
_exptl_absorpt_correction_T_max  0.012
_exptl_absorpt_correction_T_min  0.004
_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    3.427
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.00164(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         927
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0449P)^2^+3.0694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                803
_reflns_number_total             1137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00371_si_002.cif
_cod_data_source_block           CMCM
_cod_database_code               4134279
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              29530
_shelx_hkl_checksum              59591