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_4135407
_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
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_space_group_crystal_system      monoclinic
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_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.6480
_cell_measurement_theta_min      3.1780
_cell_volume                     485.30(3)
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_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_theta_min         3.201
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_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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
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_refine_diff_density_min         -1.212
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2050
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0266
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+1.7800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
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_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                1642
_reflns_number_total             2050
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Pn
_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_max   0.188
_shelx_res_checksum              92014
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