Competitive Halogen Bond in the Molecular Ferroelectric with Large Piezoelectric Response.
Liao, Wei-Qiang; Tang, Yuan-Yuan; Li, Peng-Fei; You, Yu-Meng; Xiong, Ren-Gen; Journal of the American Chemical Society 140 (2018) 3975–3980; doi:10.1021/jacs.7b12524

data_4131894
_publ_section_title
;
 Competitive Halogen Bond in the Molecular Ferroelectric with Large
 Piezoelectric Response.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3975
_journal_page_last               3980
_journal_paper_doi               10.1021/jacs.7b12524
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C4 H11 Br3 Cd Cl N'
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_cell_measurement_temperature    93(2)
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_cell_volume                     534.1(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Rigaku saturn 724'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
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_diffrn_reflns_point_group_measured_fraction_full 0.961
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_diffrn_reflns_theta_min         3.846
_exptl_absorpt_coefficient_mu    13.454
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_exptl_absorpt_correction_T_min  0.5610
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.865
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(10)
_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+3.6410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1527
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.945
_reflns_number_gt                387
_reflns_number_total             446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b12524_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4131894
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1250
_shelx_hkl_checksum              57297