Molecular Ferroelectric with Most Equivalent Polarization Directions Induced by the Plastic Phase Transition.
Ye, Heng-Yun; Ge, Jia-Zhen; Tang, Yuan-Yuan; Li, Peng-Fei; Zhang, Yi; You, Yu-Meng; Xiong, Ren-Gen; Journal of the American Chemical Society 138 (2016) 13175–; doi:10.1021/jacs.6b08817

data_4125279
_publ_section_title
;
 Molecular Ferroelectric with Most Equivalent Polarization Directions
 Induced by the Plastic Phase Transition.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13175
_journal_paper_doi               10.1021/jacs.6b08817
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C8 H20 Cl N O4'
_chemical_formula_weight         229.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 115.009(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.518(8)
_cell_length_b                   7.417(4)
_cell_length_c                   13.997(9)
_cell_measurement_reflns_used    1568
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      3.2121
_cell_volume                     1177.7(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku saturn 724'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         3.212
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8945
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       Prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 1007 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2673
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0464P)^2^+1.5143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                2418
_reflns_number_total             2673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b08817_si_001.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4125279.cif.
;
_cod_original_cell_volume        1177.7(13)
_cod_database_code               4125279
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              40800
_shelx_hkl_checksum              20445