#------------------------------------------------------------------------------
#$Date: 2019-11-25 22:43:15 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/18/4131894.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4131894
loop_
_publ_author_name
'Liao, Wei-Qiang'
'Tang, Yuan-Yuan'
'Li, Peng-Fei'
'You, Yu-Meng'
'Xiong, Ren-Gen'
_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'
_chemical_formula_weight         460.72
_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.402(2)
_cell_length_b                   9.402(2)
_cell_length_c                   6.977(7)
_cell_measurement_reflns_used    1454
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.3891
_cell_measurement_theta_min      2.5007
_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
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2285
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.377
_diffrn_reflns_theta_min         3.846
_exptl_absorpt_coefficient_mu    13.454
_exptl_absorpt_correction_T_max  1.0000
_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
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.222
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         446
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0563
_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/[σ²(Fo²)+(0.0826P)²+3.6410P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 1.0000 1.0000 0.577(3) 0.0309(7) Uani 1 6 d S T P
Br1 Br 0.7347(3) 0.86734(13) 0.834(3) 0.0473(8) Uani 1 2 d S T P
N1 N 0.3333 0.6667 1.2408(10) 0.062(14) Uani 1 6 d DS T P
C2 C 0.3930(16) 0.6070(16) 1.4042(16) 0.086(13) Uani 0.66667(14) 2 d DS TU P
C1 C 0.417(2) 0.583(2) 1.169(8) 0.085(13) Uani 0.66667(14) 2 d DS TU P
Cl1 Cl 0.2874(16) 0.575(3) 1.6126(2) 0.071(7) Uani 0.33332(14) 2 d DS TU P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Br1 Cd1 Br1 85.86(14) 6_654 5_564
Br1 Cd1 Br1 85.86(14) 6_654 4_774
Br1 Cd1 Br1 85.86(14) 5_564 4_774
Br1 Cd1 Br1 95.26(6) 6_654 .
Br1 Cd1 Br1 95.26(6) 5_564 .
Br1 Cd1 Br1 178.46(16) 4_774 .
Br1 Cd1 Br1 178.47(16) 6_654 3_675
Br1 Cd1 Br1 95.26(6) 5_564 3_675
Br1 Cd1 Br1 95.26(6) 4_774 3_675
Br1 Cd1 Br1 83.60(13) . 3_675
Br1 Cd1 Br1 95.26(6) 6_654 2_765
Br1 Cd1 Br1 178.47(16) 5_564 2_765
Br1 Cd1 Br1 95.26(6) 4_774 2_765
Br1 Cd1 Br1 83.60(13) . 2_765
Br1 Cd1 Br1 83.60(13) 3_675 2_765
Cd1 Br1 Cd1 77.82(8) 4_775 .
C1 N1 C1 109(3) 3_565 2_665
C1 N1 C1 109(3) 3_565 .
C1 N1 C1 109(3) 2_665 .
C1 N1 C2 124.7(18) 3_565 .
C1 N1 C2 124.7(18) 2_665 .
C1 N1 C2 70(2) . .
C1 N1 C2 124.7(18) 3_565 2_665
C1 N1 C2 70(2) 2_665 2_665
C1 N1 C2 124.7(18) . 2_665
C2 N1 C2 68.3(8) . 2_665
C1 N1 C2 70(2) 3_565 3_565
C1 N1 C2 124.7(18) 2_665 3_565
C1 N1 C2 124.7(18) . 3_565
C2 N1 C2 68.3(8) . 3_565
C2 N1 C2 68.3(8) 2_665 3_565
N1 C2 C2 55.8(4) . 2_665
N1 C2 C2 55.8(4) . 3_565
C2 C2 C2 60.000(18) 2_665 3_565
N1 C2 C1 53.6(16) . .
C2 C2 C1 101.4(16) 2_665 .
C2 C2 C1 101.4(16) 3_565 .
N1 C2 Cl1 115.1(14) . .
C2 C2 Cl1 83.5(11) 2_665 .
C2 C2 Cl1 60.4(9) 3_565 .
C1 C2 Cl1 155.9(12) . .
N1 C2 Cl1 115.1(14) . 2_665
C2 C2 Cl1 60.4(9) 2_665 2_665
C2 C2 Cl1 83.5(11) 3_565 2_665
C1 C2 Cl1 155.9(12) . 2_665
Cl1 C2 Cl1 44.8(17) . 2_665
N1 C2 Cl1 89.8(13) . 3_565
C2 C2 Cl1 48.6(6) 2_665 3_565
C2 C2 Cl1 48.6(6) 3_565 3_565
C1 C2 Cl1 143(2) . 3_565
Cl1 C2 Cl1 34.9(12) . 3_565
Cl1 C2 Cl1 34.9(12) 2_665 3_565
N1 C1 C2 56.4(16) . .
Cl1 Cl1 Cl1 59.999(1) 2_665 3_565
Cl1 Cl1 C2 96.5(11) 2_665 3_565
Cl1 Cl1 C2 67.6(8) 3_565 3_565
Cl1 Cl1 C2 67.6(8) 2_665 .
Cl1 Cl1 C2 96.5(11) 3_565 .
C2 Cl1 C2 59.3(18) 3_565 .
Cl1 Cl1 C2 48.6(6) 2_665 2_665
Cl1 Cl1 C2 48.6(6) 3_565 2_665
C2 Cl1 C2 47.9(13) 3_565 2_665
C2 Cl1 C2 47.9(13) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Br1 2.747(4) 6_654
Cd1 Br1 2.747(4) 5_564
Cd1 Br1 2.747(4) 4_774
Cd1 Br1 2.807(4) .
Cd1 Br1 2.807(4) 3_675
Cd1 Br1 2.807(4) 2_765
Br1 Cd1 2.747(4) 4_775
N1 C1 1.45(3) 3_565
N1 C1 1.45(3) 2_665
N1 C1 1.45(3) .
N1 C2 1.50(3) .
N1 C2 1.50(3) 2_665
N1 C2 1.50(3) 3_565
C2 C2 1.68(5) 2_665
C2 C2 1.68(5) 3_565
C2 C1 1.69(5) .
C2 Cl1 1.7000(19) .
C2 Cl1 1.7000(19) 2_665
C2 Cl1 2.25(2) 3_565
Cl1 Cl1 1.30(5) 2_665
Cl1 Cl1 1.30(5) 3_565
Cl1 C2 1.7000(19) 3_565
Cl1 C2 2.25(2) 2_665
