#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/09/2230901.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230901
loop_
_publ_author_name
'Wang, Xia'
'Shi, Xian-Ju'
'Yang, Huai-Xia'
'Feng, Hu'
'Liu, Pan'
_publ_section_title
;
 catena-Poly[[chloridocadmium(II)]bis{μ-1-[(2-ethyl-1H-imidazol-1-yl)methyl]-1H-benzotriazole}[chloridocadmium(II)]di-μ-chlorido]
;
_journal_coeditor_code           WM2490
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m846
_journal_paper_doi               10.1107/S1600536811019908
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd Cl2 (C12 H13 N5)]'
_chemical_formula_moiety         'C12 H13 Cd Cl2 N5'
_chemical_formula_sum            'C12 H13 Cd Cl2 N5'
_chemical_formula_weight         410.57
_chemical_name_systematic
;
catena-Poly[[chloridocadmium(II)]bis{μ-1-[(2-ethyl-1H-
imidazol-1-yl)methyl]-1H-benzotriazole}[chloridocadmium(II)]di-
μ-chlorido]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_cell_angle_alpha                74.431(9)
_cell_angle_beta                 81.609(7)
_cell_angle_gamma                87.720(8)
_cell_formula_units_Z            2
_cell_length_a                   7.6055(6)
_cell_length_b                   9.7027(11)
_cell_length_c                   10.3144(10)
_cell_measurement_reflns_used    2806
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3145
_cell_measurement_theta_min      3.1627
_cell_volume                     725.36(13)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6082
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.3145
_diffrn_reflns_theta_min         3.1627
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0217P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                2534
_reflns_number_total             2963
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2490.cif
_cod_data_source_block           I
_cod_original_cell_volume        725.36(12)
_cod_database_code               2230901
_cod_database_fobs_code          2230901
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.37119(4) 0.60250(3) 0.34830(3) 0.02594(10) Uani d . 1 1 . .
Cl Cl1 0.10727(13) 0.49171(10) 0.30891(11) 0.0366(3) Uani d . 1 1 . .
Cl Cl2 0.41293(13) 0.62093(9) 0.58398(10) 0.0321(2) Uani d . 1 1 . .
N N1 0.2477(4) 0.8391(3) 0.3168(3) 0.0266(7) Uani d . 1 1 . .
N N2 0.3564(4) 0.9476(3) 0.2763(3) 0.0270(7) Uani d . 1 1 . .
N N3 0.2578(4) 1.0677(3) 0.2711(3) 0.0240(7) Uani d . 1 1 . .
N N4 0.3531(4) 1.2614(3) 0.0745(3) 0.0268(7) Uani d . 1 1 . .
N N5 0.4535(4) 1.3280(3) -0.1440(3) 0.0302(8) Uani d . 1 1 . .
C C1 0.0746(5) 0.8865(4) 0.3398(4) 0.0241(8) Uani d . 1 1 . .
C C2 0.0805(5) 1.0354(4) 0.3106(4) 0.0223(8) Uani d . 1 1 . .
C C3 -0.0701(5) 1.1177(4) 0.3322(4) 0.0267(8) Uani d . 1 1 . .
H H3 -0.0656 1.2167 0.3151 0.032 Uiso calc R 1 1 . .
C C4 -0.2255(5) 1.0418(4) 0.3806(4) 0.0303(9) Uani d . 1 1 . .
H H4 -0.3299 1.0915 0.3969 0.036 Uiso calc R 1 1 . .
C C5 -0.2333(5) 0.8923(4) 0.4064(4) 0.0322(9) Uani d . 1 1 . .
H H5 -0.3426 0.8466 0.4374 0.039 Uiso calc R 1 1 . .
C C6 -0.0851(5) 0.8122(4) 0.3874(4) 0.0281(9) Uani d . 1 1 . .
H H6 -0.0904 0.7132 0.4052 0.034 Uiso calc R 1 1 . .
C C7 0.3445(5) 1.2069(4) 0.2205(4) 0.0294(9) Uani d . 1 1 . .
H H7B 0.2797 1.2742 0.2643 0.035 Uiso calc R 1 1 . .
H H7A 0.4640 1.1987 0.2442 0.035 Uiso calc R 1 1 . .
C C8 0.2094(5) 1.3085(4) 0.0082(4) 0.0345(10) Uani d . 1 1 . .
H H8 0.0919 1.3119 0.0479 0.041 Uiso calc R 1 1 . .
C C9 0.2719(5) 1.3492(4) -0.1261(4) 0.0382(10) Uani d . 1 1 . .
H H9 0.2035 1.3856 -0.1954 0.046 Uiso calc R 1 1 . .
C C10 0.4998(5) 1.2744(4) -0.0210(4) 0.0266(8) Uani d . 1 1 . .
C C11 0.6844(5) 1.2391(4) 0.0090(4) 0.0365(10) Uani d . 1 1 . .
H H11B 0.7009 1.2715 0.0876 0.044 Uiso calc R 1 1 . .
H H11A 0.7665 1.2922 -0.0674 0.044 Uiso calc R 1 1 . .
C C12 0.7329(6) 1.0793(4) 0.0370(4) 0.0457(11) Uani d . 1 1 . .
H H12A 0.7140 1.0451 -0.0389 0.069 Uiso calc R 1 1 . .
H H12B 0.6593 1.0264 0.1173 0.069 Uiso calc R 1 1 . .
H H12C 0.8555 1.0668 0.0502 0.069 Uiso calc R 1 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'
Cd Cd -0.8075 1.2024 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cd1 Cl2 Cd1 . 2_666 98.87(3) ?
Cl1 Cd1 Cl2 . 2_666 102.49(3) ?
Cl1 Cd1 Cl2 . . 121.87(4) ?
Cl2 Cd1 Cl2 . 2_666 81.13(3) ?
N1 Cd1 Cl1 . . 95.86(8) ?
N1 Cd1 Cl2 . . 85.51(8) ?
N1 Cd1 Cl2 . 2_666 161.13(8) ?
N1 N2 N3 . . 107.5(3) ?
N1 C1 C2 . . 107.3(3) ?
N1 C1 C6 . . 131.4(3) ?
N2 N1 Cd1 . . 118.2(2) ?
N2 N1 C1 . . 110.0(3) ?
N2 N3 C2 . . 111.1(3) ?
N2 N3 C7 . . 119.4(3) ?
N3 C2 C1 . . 104.2(3) ?
N3 C2 C3 . . 133.2(3) ?
N3 C7 H7B . . 109.2 ?
N3 C7 H7A . . 109.2 ?
N4 C7 N3 . . 112.0(3) ?
N4 C7 H7B . . 109.2 ?
N4 C7 H7A . . 109.2 ?
N4 C8 H8 . . 126.7 ?
N4 C10 C11 . . 124.9(4) ?
N5 Cd1 Cl1 2_675 . 106.55(8) ?
N5 Cd1 Cl2 2_675 2_666 88.42(8) ?
N5 Cd1 Cl2 2_675 . 131.58(8) ?
N5 Cd1 N1 2_675 . 90.57(11) ?
N5 C9 H9 . . 125.4 ?
N5 C10 N4 . . 109.5(3) ?
N5 C10 C11 . . 125.5(4) ?
C1 N1 Cd1 . . 131.7(2) ?
C1 C2 C3 . . 122.5(3) ?
C1 C6 H6 . . 121.7 ?
C2 N3 C7 . . 129.5(3) ?
C2 C3 H3 . . 122.5 ?
C3 C4 H4 . . 118.6 ?
C3 C4 C5 . . 122.8(4) ?
C4 C3 C2 . . 115.1(3) ?
C4 C3 H3 . . 122.5 ?
C4 C5 H5 . . 119.1 ?
C5 C4 H4 . . 118.6 ?
C5 C6 C1 . . 116.5(3) ?
C5 C6 H6 . . 121.7 ?
C6 C1 C2 . . 121.3(3) ?
C6 C5 C4 . . 121.8(4) ?
C6 C5 H5 . . 119.1 ?
H7B C7 H7A . . 107.9 ?
C8 N4 C7 . . 124.7(3) ?
C8 C9 N5 . . 109.1(4) ?
C8 C9 H9 . . 125.4 ?
C9 N5 Cd1 . 2_675 123.7(3) ?
C9 C8 N4 . . 106.6(4) ?
C9 C8 H8 . . 126.7 ?
C10 N4 C7 . . 127.5(3) ?
C10 N4 C8 . . 107.9(3) ?
C10 N5 Cd1 . 2_675 129.2(3) ?
C10 N5 C9 . . 106.8(3) ?
C10 C11 H11B . . 108.5 ?
C10 C11 H11A . . 108.5 ?
C10 C11 C12 . . 115.0(3) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H11B C11 H11A . . 107.5 ?
C12 C11 H11B . . 108.5 ?
C12 C11 H11A . . 108.5 ?
H12A C12 H12B . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 Cl1 . 2.4482(10) ?
Cd1 Cl2 2_666 2.6687(10) ?
Cd1 Cl2 . 2.5505(10) ?
Cd1 N1 . 2.403(3) ?
Cd1 N5 2_675 2.272(3) ?
Cl2 Cd1 2_666 2.6686(10) ?
N1 N2 . 1.303(4) ?
N1 C1 . 1.386(5) ?
N2 N3 . 1.353(4) ?
N3 C2 . 1.374(4) ?
N3 C7 . 1.457(4) ?
N4 C7 . 1.449(5) ?
N4 C8 . 1.371(5) ?
N4 C10 . 1.362(5) ?
N5 Cd1 2_675 2.272(3) ?
N5 C9 . 1.381(5) ?
N5 C10 . 1.329(5) ?
C1 C2 . 1.395(5) ?
C1 C6 . 1.394(5) ?
C2 C3 . 1.396(5) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.374(5) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.405(5) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.363(5) ?
C6 H6 . 0.9300 ?
C7 H7B . 0.9700 ?
C7 H7A . 0.9700 ?
C8 H8 . 0.9300 ?
C8 C9 . 1.353(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.488(5) ?
C11 H11B . 0.9700 ?
C11 H11A . 0.9700 ?
C11 C12 . 1.539(5) ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cd1 N1 N2 N3 . . . . -177.7(2) ?
Cd1 N1 C1 C2 . . . . 176.9(2) ?
Cd1 N1 C1 C6 . . . . -0.9(6) ?
Cd1 N5 C9 C8 2_675 . . . -174.2(2) ?
Cd1 N5 C10 N4 2_675 . . . 173.7(2) ?
Cd1 N5 C10 C11 2_675 . . . -4.0(5) ?
Cl1 Cd1 Cl2 Cd1 . . . 2_666 99.25(4) ?
Cl1 Cd1 N1 N2 . . . . -153.7(2) ?
Cl1 Cd1 N1 C1 . . . . 29.6(3) ?
Cl2 Cd1 Cl2 Cd1 2_666 . . 2_666 0.000(2) ?
Cl2 Cd1 N1 N2 2_666 . . . 39.8(4) ?
Cl2 Cd1 N1 N2 . . . . 84.7(2) ?
Cl2 Cd1 N1 C1 . . . . -92.0(3) ?
Cl2 Cd1 N1 C1 2_666 . . . -136.9(3) ?
N1 Cd1 Cl2 Cd1 . . . 2_666 -166.64(8) ?
N1 N2 N3 C2 . . . . 0.5(4) ?
N1 N2 N3 C7 . . . . -176.2(3) ?
N1 C1 C2 N3 . . . . 0.3(4) ?
N1 C1 C2 C3 . . . . -175.3(3) ?
N1 C1 C6 C5 . . . . 176.1(4) ?
N2 N1 C1 C2 . . . . 0.0(4) ?
N2 N1 C1 C6 . . . . -177.7(4) ?
N2 N3 C2 C1 . . . . -0.5(4) ?
N2 N3 C2 C3 . . . . 174.4(4) ?
N2 N3 C7 N4 . . . . 88.6(4) ?
N3 C2 C3 C4 . . . . -176.0(4) ?
N4 C8 C9 N5 . . . . -0.1(4) ?
N4 C10 C11 C12 . . . . 81.6(5) ?
N5 Cd1 Cl2 Cd1 2_675 . . 2_666 -79.87(11) ?
N5 Cd1 N1 N2 2_675 . . . -47.0(3) ?
N5 Cd1 N1 C1 2_675 . . . 136.3(3) ?
N5 C10 C11 C12 . . . . -100.9(4) ?
C1 N1 N2 N3 . . . . -0.3(4) ?
C1 C2 C3 C4 . . . . -1.8(5) ?
C2 N3 C7 N4 . . . . -87.5(4) ?
C2 C1 C6 C5 . . . . -1.4(5) ?
C2 C3 C4 C5 . . . . -0.1(6) ?
C3 C4 C5 C6 . . . . 1.3(6) ?
C4 C5 C6 C1 . . . . -0.5(6) ?
C6 C1 C2 N3 . . . . 178.3(3) ?
C6 C1 C2 C3 . . . . 2.7(6) ?
C7 N3 C2 C1 . . . . 175.8(3) ?
C7 N3 C2 C3 . . . . -9.3(6) ?
C7 N4 C8 C9 . . . . -179.5(3) ?
C7 N4 C10 N5 . . . . 179.6(3) ?
C7 N4 C10 C11 . . . . -2.6(6) ?
C8 N4 C7 N3 . . . . 70.3(4) ?
C8 N4 C10 N5 . . . . 0.1(4) ?
C8 N4 C10 C11 . . . . 177.9(3) ?
C9 N5 C10 N4 . . . . -0.2(4) ?
C9 N5 C10 C11 . . . . -178.0(3) ?
C10 N4 C7 N3 . . . . -109.1(4) ?
C10 N4 C8 C9 . . . . 0.0(4) ?
C10 N5 C9 C8 . . . . 0.2(4) ?
