Homochiral anionic modification toward the chemical design of organic enantiomeric ferroelectrics.
Li, Yibao; Du, Ye; Huang, Chao-Ran; Peng, Hang; Zeng, Yu-Ling; Liu, Jun-Chao; Liao, Wei-Qiang; Chemical communications (Cambridge, England) 57 (2021) 5171–5174; doi:10.1039/d1cc01675j

data_7128205
_publ_section_title
;
 Homochiral anionic modification toward the chemical design of organic
 enantiomeric ferroelectrics.
;
_journal_issue                   42
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5171
_journal_page_last               5174
_journal_paper_doi               10.1039/d1cc01675j
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration D
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_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
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_cell_volume                     1813.56(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         76.304
_diffrn_reflns_theta_min         2.531
_exptl_absorpt_coefficient_mu    1.744
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 1970 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.058(13)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6297
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_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0581
_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^)+(0.1319P)^2^+0.5394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1864
_reflns_Friedel_coverage         0.613
_reflns_Friedel_fraction_full    0.757
_reflns_Friedel_fraction_max     0.684
_reflns_number_gt                5559
_reflns_number_total             7602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01675j2.cif
_cod_data_source_block           P21-1
_cod_depositor_comments
'Adding full bibliography for 7128202--7128205.cif.'
_cod_original_sg_symbol_H-M      'P 21'
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_shelx_res_checksum              92631