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_4131891
_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            'C8 H12 Br6 Cd N2'
_chemical_formula_weight         728.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.783(12)
_cell_length_b                   9.491(9)
_cell_length_c                   17.670(17)
_cell_measurement_reflns_used    3864
_cell_measurement_temperature    333(2)
_cell_measurement_theta_max      27.4083
_cell_measurement_theta_min      1.5931
_cell_volume                     2144(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      333(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku saturn 724'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12584
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         1.966
_exptl_absorpt_coefficient_mu    12.188
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3780
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.319
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1990
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.929
_refine_ls_R_factor_all          0.3372
_refine_ls_R_factor_gt           0.2697
_refine_ls_shift/su_max          0.159
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5764
_refine_ls_wR_factor_ref         0.6013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1253
_reflns_number_total             1990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b12524_si_006.cif
_cod_data_source_block           Pnma
_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               4131891
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              14780
_shelx_hkl_checksum              55393