Organic Ferroelectric Vortex-Antivortex Domain Structure.
Tang, Yuan-Yuan; Xie, Yongfa; Ai, Yong; Liao, Wei-Qiang; Li, Peng-Fei; Nakamura, Takayoshi; Xiong, Ren-Gen; Journal of the American Chemical Society 142 (2020) 21932–21937; doi:10.1021/jacs.0c11416

data_4135408
_publ_section_title
;
 Organic Ferroelectric Vortex-Antivortex Domain Structure.
;
_journal_issue                   52
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              21932
_journal_page_last               21937
_journal_paper_doi               10.1021/jacs.0c11416
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C7 H13 F N, O4 Re'
_chemical_formula_sum            'C7 H13 F N O4 Re'
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.6240
_cell_measurement_theta_min      3.1440
_cell_volume                     499.700(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
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_refine_diff_density_min         -1.371
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
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_refine_ls_number_reflns         2126
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0944
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_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2069
_reflns_number_total             2126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c11416_si_005.cif
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_cod_depositor_comments
'Adding full bibliography for 4135405--4135410.cif.'
_cod_original_sg_symbol_H-M      'P n'
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_shelx_estimated_absorpt_t_min   0.184
_shelx_estimated_absorpt_t_max   0.195
_shelx_res_checksum              91824
_shelx_hkl_checksum              83394