#------------------------------------------------------------------------------
#$Date: 2023-03-06 12:15:58 +0200 (Mon, 06 Mar 2023) $
#$Revision: 281667 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/68/8106847.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_8106847
loop_
_publ_author_name
'Gou, Lei'
'Liu, Dan'
'Zhao, Kun'
'Yi-Yang, Mao'
_publ_section_title
;
 Crystal structure of bis(1-ethyl-3-methylimidazolium)
 tetrabromidocadmate(II), [C6H11N2]2[CdBr4]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              271
_journal_page_last               272
_journal_paper_doi               10.1515/ncrs-2015-0117
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C12 H22 Br4 Cd N4'
_chemical_formula_weight         654.38
_chemical_name_systematic
; 
 bis(1-ethyl-3-methylimidazolium) tetrabromidocadmate(II) 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.241(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8943(17)
_cell_length_b                   10.2820(13)
_cell_length_c                   14.7986(18)
_cell_measurement_temperature    273(2)
_cell_volume                     2108.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10279
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.615
_exptl_absorpt_correction_T_max  0.179
_exptl_absorpt_correction_T_min  0.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0606P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                2332
_reflns_number_total             3719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0117_suppl.cif
_cod_data_source_block           nw1258
_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 built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8106847
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.23815(4) 0.02440(6) 0.76994(4) 0.0449(2) Uani 1 1 d . . .
Br1 Br 0.24952(7) 0.27167(9) 0.73408(7) 0.0665(3) Uani 1 1 d . . .
Br2 Br 0.29923(8) -0.00508(10) 0.93678(7) 0.0674(3) Uani 1 1 d . . .
Br3 Br 0.34387(8) -0.09956(11) 0.66475(7) 0.0763(4) Uani 1 1 d . . .
Br4 Br 0.06126(8) -0.03790(13) 0.74107(8) 0.0904(4) Uani 1 1 d . . .
N1 N 0.4682(5) 0.7040(6) 0.8930(5) 0.0456(17) Uani 1 1 d . . .
N2 N 0.4249(5) 0.6018(6) 0.7691(4) 0.0450(17) Uani 1 1 d . . .
N3 N 0.0730(5) 0.2572(7) 0.9799(5) 0.0542(18) Uani 1 1 d . . .
N4 N -0.0587(5) 0.1645(7) 0.9290(5) 0.0558(19) Uani 1 1 d . . .
C1 C 0.4947(6) 0.6660(8) 0.8129(6) 0.050(2) Uani 1 1 d . . .
H1 H 0.5545 0.6828 0.7910 0.060 Uiso 1 1 calc R . .
C2 C 0.3766(7) 0.6626(9) 0.9003(6) 0.059(2) Uani 1 1 d . . .
H2 H 0.3394 0.6765 0.9491 0.070 Uiso 1 1 calc R . .
C3 C 0.3489(7) 0.5962(8) 0.8223(6) 0.055(2) Uani 1 1 d . . .
H3 H 0.2899 0.5555 0.8084 0.067 Uiso 1 1 calc R . .
C4 C 0.4260(8) 0.5495(10) 0.6776(6) 0.080(3) Uani 1 1 d . . .
H4A H 0.3994 0.6124 0.6348 0.120 Uiso 1 1 calc R . .
H4B H 0.3882 0.4714 0.6728 0.120 Uiso 1 1 calc R . .
H4C H 0.4913 0.5302 0.6649 0.120 Uiso 1 1 calc R . .
C5 C 0.5312(7) 0.7680(9) 0.9630(6) 0.065(3) Uani 1 1 d . . .
H5A H 0.4960 0.8371 0.9907 0.078 Uiso 1 1 calc R . .
H5B H 0.5857 0.8067 0.9357 0.078 Uiso 1 1 calc R . .
C6 C 0.5676(7) 0.6712(9) 1.0354(6) 0.066(3) Uani 1 1 d . . .
H6A H 0.5145 0.6416 1.0679 0.100 Uiso 1 1 calc R . .
H6B H 0.6146 0.7125 1.0766 0.100 Uiso 1 1 calc R . .
H6C H 0.5966 0.5984 1.0072 0.100 Uiso 1 1 calc R . .
C7 C 0.0213(7) 0.2227(9) 0.9071(6) 0.057(2) Uani 1 1 d . . .
H7 H 0.0380 0.2369 0.8482 0.068 Uiso 1 1 calc R . .
C8 C 0.0228(8) 0.2194(11) 1.0525(7) 0.077(3) Uani 1 1 d . . .
H8 H 0.0417 0.2331 1.1133 0.092 Uiso 1 1 calc R . .
C9 C -0.0548(8) 0.1620(10) 1.0210(7) 0.072(3) Uani 1 1 d . . .
H9 H -0.1008 0.1248 1.0555 0.087 Uiso 1 1 calc R . .
C10 C -0.1349(7) 0.1177(11) 0.8654(7) 0.088(4) Uani 1 1 d . . .
H10A H -0.1931 0.1654 0.8733 0.132 Uiso 1 1 calc R . .
H10B H -0.1457 0.0270 0.8759 0.132 Uiso 1 1 calc R . .
H10C H -0.1165 0.1298 0.8047 0.132 Uiso 1 1 calc R . .
C11 C 0.1635(7) 0.3308(10) 0.9836(7) 0.068(3) Uani 1 1 d . . .
H11A H 0.2010 0.3118 1.0399 0.082 Uiso 1 1 calc R . .
H11B H 0.2009 0.3041 0.9340 0.082 Uiso 1 1 calc R . .
C12 C 0.1449(8) 0.4706(10) 0.9774(8) 0.082(3) Uani 1 1 d . . .
H12A H 0.0973 0.4874 0.9285 0.123 Uiso 1 1 calc R . .
H12B H 0.2036 0.5153 0.9666 0.123 Uiso 1 1 calc R . .
H12C H 0.1216 0.5007 1.0332 0.123 Uiso 1 1 calc R . .
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'
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
Br4 Cd1 Br3 111.30(5) . .
Br4 Cd1 Br2 112.20(4) . .
Br3 Cd1 Br2 111.24(4) . .
Br4 Cd1 Br1 106.49(4) . .
Br3 Cd1 Br1 108.44(4) . .
Br2 Cd1 Br1 106.88(4) . .
C1 N1 C2 107.7(7) . .
C1 N1 C5 125.1(8) . .
C2 N1 C5 127.0(8) . .
C1 N2 C3 108.2(7) . .
C1 N2 C4 126.1(8) . .
C3 N2 C4 125.6(8) . .
C7 N3 C8 106.7(8) . .
C7 N3 C11 126.3(8) . .
C8 N3 C11 126.8(8) . .
C7 N4 C9 106.4(8) . .
C7 N4 C10 125.4(9) . .
C9 N4 C10 128.2(9) . .
N2 C1 N1 110.4(8) . .
N1 C2 C3 107.2(8) . .
N2 C3 C2 106.5(8) . .
N1 C5 C6 110.8(7) . .
N3 C7 N4 110.1(9) . .
C9 C8 N3 107.8(9) . .
C8 C9 N4 108.9(9) . .
C12 C11 N3 111.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Br4 2.5452(13) .
Cd1 Br3 2.5579(12) .
Cd1 Br2 2.5687(12) .
Cd1 Br1 2.6044(12) .
N1 C1 1.325(10) .
N1 C2 1.354(11) .
N1 C5 1.463(10) .
N2 C1 1.305(10) .
N2 C3 1.364(11) .
N2 C4 1.458(10) .
N3 C7 1.300(10) .
N3 C8 1.378(11) .
N3 C11 1.465(11) .
N4 C7 1.323(11) .
N4 C9 1.359(11) .
N4 C10 1.446(11) .
C2 C3 1.371(12) .
C5 C6 1.520(11) .
C8 C9 1.286(13) .
C11 C12 1.462(14) .
