#------------------------------------------------------------------------------
#$Date: 2019-11-25 22:42:35 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241983 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/18/4131892.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_4131892
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           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_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                   9.5900(4)
_cell_length_b                   9.5900(4)
_cell_length_c                   7.0146(5)
_cell_measurement_reflns_used    1427
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      2.4505
_cell_volume                     558.69(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku saturn 724'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3935
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         3.802
_exptl_absorpt_coefficient_mu    12.862
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6130
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.739
_exptl_crystal_description       blcok
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.048(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         274
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1285P)²+0.2918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                236
_reflns_number_total             274
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b12524_si_004.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_original_cell_volume        558.69(6)
_cod_database_code               4131892
_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'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
MN1 Cd 0.0000 0.0000 0.0000 0.0705(11) Uani 1 12 d S T P . .
Br1 Br 0.13017(13) -0.13017(13) 0.2500 0.0974(12) Uani 1 4 d S T P . .
N1 N 0.336(15) -0.326(12) -0.241(7) 0.108(11) Uiso 0.0833 1 d D . P A -1
Cl2 Cl 0.37(3) -0.42(3) 0.104(9) 0.57(11) Uiso 0.0833 1 d D . P A -1
C1 C 0.33(3) -0.291(17) -0.032(7) 0.20(2) Uiso 0.0833 1 d D . P A -1
H1A H 0.2312 -0.3033 0.0020 0.239 Uiso 0.0833 1 calc R U P A -1
H1B H 0.4173 -0.1813 -0.0054 0.239 Uiso 0.0833 1 calc R U P A -1
C2 C 0.42(3) -0.170(15) -0.349(18) 0.20(2) Uiso 0.0833 1 d D . P A -1
H2A H 0.5296 -0.1070 -0.3041 0.298 Uiso 0.0833 1 calc R U P A -1
H2B H 0.4218 -0.1915 -0.4828 0.298 Uiso 0.0833 1 calc R U P A -1
H2C H 0.3655 -0.1105 -0.3304 0.298 Uiso 0.0833 1 calc R U P A -1
C3 C 0.166(17) -0.42(3) -0.31(3) 0.20(2) Uiso 0.0833 1 d D . P A -1
H3A H 0.1116 -0.5231 -0.2432 0.298 Uiso 0.0833 1 calc R U P A -1
H3B H 0.1105 -0.3643 -0.2932 0.298 Uiso 0.0833 1 calc R U P A -1
H3C H 0.1668 -0.4454 -0.4456 0.298 Uiso 0.0833 1 calc R U P A -1
C4 C 0.42(2) -0.418(19) -0.271(14) 0.20(2) Uiso 0.0833 1 d D . P A -1
H4A H 0.5314 -0.3556 -0.2259 0.298 Uiso 0.0833 1 calc R U P A -1
H4B H 0.3685 -0.5178 -0.2023 0.298 Uiso 0.0833 1 calc R U P A -1
H4C H 0.4236 -0.4399 -0.4047 0.298 Uiso 0.0833 1 calc R U P A -1
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'
Cd Cd -0.8075 1.2024 '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'
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 MN1 Br1 95.46(4) . 14
Br1 MN1 Br1 84.54(4) . 2
Br1 MN1 Br1 180.00(2) 14 2
Br1 MN1 Br1 180.0 . 13
Br1 MN1 Br1 84.54(4) 14 13
Br1 MN1 Br1 95.46(4) 2 13
Br1 MN1 Br1 95.46(4) . 15
Br1 MN1 Br1 84.54(4) 14 15
Br1 MN1 Br1 95.46(4) 2 15
Br1 MN1 Br1 84.54(4) 13 15
Br1 MN1 Br1 84.54(4) . 3
Br1 MN1 Br1 95.46(4) 14 3
Br1 MN1 Br1 84.54(4) 2 3
Br1 MN1 Br1 95.46(4) 13 3
Br1 MN1 Br1 180.00(13) 15 3
MN1 Br1 MN1 78.09(6) 4 .
C3 N1 C2 109.4(9) . .
C3 N1 C4 109.5(9) . .
C2 N1 C4 109.4(9) . .
C3 N1 C1 109.5(9) . .
C2 N1 C1 109.5(9) . .
C4 N1 C1 109.5(9) . .
N1 C1 Cl2 110.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
MN1 Br1 2.7840(17) .
MN1 Br1 2.7840(17) 14
MN1 Br1 2.7840(17) 2
MN1 Br1 2.7840(17) 13
MN1 Br1 2.7840(17) 15
MN1 Br1 2.7840(17) 3
Br1 MN1 2.7840(17) 4
N1 C3 1.503(9) .
N1 C2 1.503(9) .
N1 C4 1.503(9) .
N1 C1 1.504(9) .
Cl2 C1 1.760(11) .
