Above Room Temperature Organic Ferroelectrics: Diprotonated 1,4-Diazabicyclo[2.2.2]octane Shifts between Two 2-Chlorobenzoates.
Yao, Zi-Shuo; Yamamoto, Kaoru; Cai, Hong-Ling; Takahashi, Kazuyuki; Sato, Osamu; Journal of the American Chemical Society 138 (2016) 12005–12008; doi:10.1021/jacs.6b03747

data_4125232
_publ_section_title
;
 Above Room Temperature Organic Ferroelectrics: Diprotonated
 1,4-Diazabicyclo[2.2.2]octane Shifts between Two 2-Chlorobenzoates.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12005
_journal_page_last               12008
_journal_paper_doi               10.1021/jacs.6b03747
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C20 H20 Cl2 D2 N2 O4'
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_space_group_name_H-M_alt        'P c a 21'
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_symmetry_space_group_name_H-M   'P c a 21'
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_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
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_diffrn_reflns_av_R_equivalents  0.0506
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_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_point_group_measured_fraction_full 0.989
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_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
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_exptl_crystal_size_mid          0.180
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_refine_ls_abs_structure_details
;
 Flack x determined using 1218 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4593
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_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.989
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_reflns_number_gt                3381
_reflns_number_total             4593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b03747_si_005.cif
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_cod_depositor_comments
'Adding full bibliography for 4125230--4125234.cif.'
_cod_original_cell_volume        2020.2(15)
_cod_database_code               4125232
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.966
_shelxl_version_number           2013-4