#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/96/2229674.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_2229674
loop_
_publ_author_name
'Li, Hui'
'Han, Qiuping'
'Yao, Chenzhong'
'Gong, Qiaojuan'
'Wei, Zhuangwei'
_publ_section_title
;
 catena-Poly[[dichloridocobalt(II)]-μ-4,4'-bis(benzimidazol-1-yl)biphenyl]
;
_journal_coeditor_code           HB5820
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m492
_journal_paper_doi               10.1107/S1600536811010671
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co Cl2 (C26 H18 N4)]'
_chemical_formula_moiety         'C26 H18 Cl2 Co N4'
_chemical_formula_sum            'C26 H18 Cl2 Co N4'
_chemical_formula_weight         516.27
_chemical_name_systematic
;
catena-Poly[[dichloridocobalt(II)]-μ-4,4'-bis(benzimidazol-
1-yl)biphenyl]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.878(3)
_cell_length_b                   15.181(3)
_cell_length_c                   11.136(2)
_cell_measurement_reflns_used    3011
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2730
_cell_measurement_theta_min      2.0740
_cell_volume                     2176.5(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13945
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.709
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0529
_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)+(0.0551P)²+4.8457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                2361
_reflns_number_total             2696
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5820.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229674
_cod_database_fobs_code          2229674
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_disorder_assembly
_atom_site_disorder_group
Co Co1 0.0000 0.40291(3) 0.7500 0.01602(16) Uani d S 1 . .
Cl Cl1 0.03587(6) 0.32578(5) 0.91836(7) 0.0311(2) Uani d . 1 . .
N N2 0.24698(16) 0.52363(14) 0.58018(19) 0.0139(4) Uani d . 1 . .
N N1 0.11781(16) 0.48022(14) 0.69588(19) 0.0151(4) Uani d . 1 . .
C C8 0.31898(18) 0.52081(17) 0.4838(2) 0.0134(5) Uani d . 1 . .
C C11 0.46103(18) 0.51614(17) 0.2986(2) 0.0140(5) Uani d . 1 . .
C C3 0.1150(2) 0.61615(17) 0.8273(2) 0.0162(5) Uani d . 1 . .
H H3 0.0601 0.5985 0.8743 0.019 Uiso calc R 1 . .
C C12 0.4046(2) 0.59193(17) 0.3225(2) 0.0169(5) Uani d . 1 . .
H H12 0.4150 0.6419 0.2761 0.020 Uiso calc R 1 . .
C C7 0.23231(19) 0.59156(16) 0.6623(2) 0.0139(5) Uani d . 1 . .
C C13 0.3332(2) 0.59502(17) 0.4139(2) 0.0172(5) Uani d . 1 . .
H H13 0.2955 0.6461 0.4278 0.021 Uiso calc R 1 . .
C C1 0.17714(19) 0.45999(17) 0.6047(2) 0.0153(5) Uani d . 1 . .
H H1 0.1715 0.4075 0.5620 0.018 Uiso calc R 1 . .
C C10 0.44322(18) 0.44110(17) 0.3680(2) 0.0145(5) Uani d . 1 . .
H H10 0.4781 0.3890 0.3514 0.017 Uiso calc R 1 . .
C C9 0.37368(19) 0.44371(17) 0.4617(2) 0.0151(5) Uani d . 1 . .
H H9 0.3638 0.3942 0.5093 0.018 Uiso calc R 1 . .
C C2 0.15099(19) 0.56315(17) 0.7347(2) 0.0138(5) Uani d . 1 . .
C C6 0.2823(2) 0.67174(17) 0.6813(2) 0.0173(5) Uani d . 1 . .
H H6 0.3365 0.6901 0.6336 0.021 Uiso calc R 1 . .
C C4 0.1643(2) 0.69603(18) 0.8462(2) 0.0193(5) Uani d . 1 . .
H H4 0.1423 0.7328 0.9073 0.023 Uiso calc R 1 . .
C C5 0.2473(2) 0.72257(17) 0.7745(2) 0.0185(5) Uani d . 1 . .
H H5 0.2795 0.7762 0.7905 0.022 Uiso calc R 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'
Co Co 0.3494 0.9721 '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
N1 Co1 N1 . 2_556 109.02(13) ?
N1 Co1 Cl1 . 2_556 101.21(7) ?
N1 Co1 Cl1 2_556 2_556 114.22(7) ?
N1 Co1 Cl1 . . 114.22(7) ?
N1 Co1 Cl1 2_556 . 101.21(7) ?
Cl1 Co1 Cl1 2_556 . 117.25(5) ?
C1 N2 C7 . . 107.1(2) ?
C1 N2 C8 . . 125.1(2) ?
C7 N2 C8 . . 127.8(2) ?
C1 N1 C2 . . 105.6(2) ?
C1 N1 Co1 . . 123.10(18) ?
C2 N1 Co1 . . 131.16(17) ?
C13 C8 C9 . . 120.7(2) ?
C13 C8 N2 . . 119.5(2) ?
C9 C8 N2 . . 119.7(2) ?
C12 C11 C10 . . 118.4(2) ?
C12 C11 C11 . 2_655 120.15(16) ?
C10 C11 C11 . 2_655 121.49(16) ?
C4 C3 C2 . . 117.3(2) ?
C4 C3 H3 . . 121.3 ?
C2 C3 H3 . . 121.3 ?
C13 C12 C11 . . 121.8(2) ?
C13 C12 H12 . . 119.1 ?
C11 C12 H12 . . 119.1 ?
C6 C7 N2 . . 132.6(2) ?
C6 C7 C2 . . 122.0(2) ?
N2 C7 C2 . . 105.3(2) ?
C8 C13 C12 . . 118.9(2) ?
C8 C13 H13 . . 120.5 ?
C12 C13 H13 . . 120.5 ?
N1 C1 N2 . . 112.9(2) ?
N1 C1 H1 . . 123.6 ?
N2 C1 H1 . . 123.6 ?
C9 C10 C11 . . 120.5(2) ?
C9 C10 H10 . . 119.7 ?
C11 C10 H10 . . 119.7 ?
C8 C9 C10 . . 119.6(2) ?
C8 C9 H9 . . 120.2 ?
C10 C9 H9 . . 120.2 ?
N1 C2 C3 . . 130.1(2) ?
N1 C2 C7 . . 109.1(2) ?
C3 C2 C7 . . 120.8(2) ?
C5 C6 C7 . . 116.5(2) ?
C5 C6 H6 . . 121.8 ?
C7 C6 H6 . . 121.8 ?
C3 C4 C5 . . 121.1(2) ?
C3 C4 H4 . . 119.5 ?
C5 C4 H4 . . 119.5 ?
C6 C5 C4 . . 122.2(3) ?
C6 C5 H5 . . 118.9 ?
C4 C5 H5 . . 118.9 ?
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
Co1 N1 . 2.022(2) y
Co1 N1 2_556 2.022(2) ?
Co1 Cl1 2_556 2.2491(8) ?
Co1 Cl1 . 2.2491(8) y
N2 C1 . 1.352(3) ?
N2 C7 . 1.394(3) ?
N2 C8 . 1.436(3) ?
N1 C1 . 1.321(3) ?
N1 C2 . 1.395(3) ?
C8 C13 . 1.384(3) ?
C8 C9 . 1.391(3) ?
C11 C12 . 1.390(4) ?
C11 C10 . 1.399(3) ?
C11 C11 2_655 1.494(5) ?
C3 C4 . 1.383(4) ?
C3 C2 . 1.396(4) ?
C3 H3 . 0.9300 ?
C12 C13 . 1.388(4) ?
C12 H12 . 0.9300 ?
C7 C6 . 1.391(3) ?
C7 C2 . 1.404(3) ?
C13 H13 . 0.9300 ?
C1 H1 . 0.9300 ?
C10 C9 . 1.392(4) ?
C10 H10 . 0.9300 ?
C9 H9 . 0.9300 ?
C6 C5 . 1.378(4) ?
C6 H6 . 0.9300 ?
C4 C5 . 1.408(4) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
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
N1 Co1 N1 C1 2_556 . . . -143.7(2) ?
Cl1 Co1 N1 C1 2_556 . . . -23.0(2) ?
Cl1 Co1 N1 C1 . . . . 104.0(2) ?
N1 Co1 N1 C2 2_556 . . . 31.89(19) ?
Cl1 Co1 N1 C2 2_556 . . . 152.6(2) ?
Cl1 Co1 N1 C2 . . . . -80.5(2) ?
C1 N2 C8 C13 . . . . 135.7(3) ?
C7 N2 C8 C13 . . . . -41.8(4) ?
C1 N2 C8 C9 . . . . -44.3(4) ?
C7 N2 C8 C9 . . . . 138.2(3) ?
C10 C11 C12 C13 . . . . 1.0(4) ?
C11 C11 C12 C13 2_655 . . . -178.6(3) ?
C1 N2 C7 C6 . . . . 178.6(3) ?
C8 N2 C7 C6 . . . . -3.6(4) ?
C1 N2 C7 C2 . . . . 0.1(3) ?
C8 N2 C7 C2 . . . . 178.0(2) ?
C9 C8 C13 C12 . . . . -1.3(4) ?
N2 C8 C13 C12 . . . . 178.7(2) ?
C11 C12 C13 C8 . . . . 0.8(4) ?
C2 N1 C1 N2 . . . . -0.2(3) ?
Co1 N1 C1 N2 . . . . 176.35(16) ?
C7 N2 C1 N1 . . . . 0.0(3) ?
C8 N2 C1 N1 . . . . -177.9(2) ?
C12 C11 C10 C9 . . . . -2.5(4) ?
C11 C11 C10 C9 2_655 . . . 177.1(3) ?
C13 C8 C9 C10 . . . . -0.2(4) ?
N2 C8 C9 C10 . . . . 179.8(2) ?
C11 C10 C9 C8 . . . . 2.2(4) ?
C1 N1 C2 C3 . . . . 179.4(3) ?
Co1 N1 C2 C3 . . . . 3.3(4) ?
C1 N1 C2 C7 . . . . 0.3(3) ?
Co1 N1 C2 C7 . . . . -175.87(17) ?
C4 C3 C2 N1 . . . . 179.3(2) ?
C4 C3 C2 C7 . . . . -1.6(4) ?
C6 C7 C2 N1 . . . . -178.9(2) ?
N2 C7 C2 N1 . . . . -0.3(3) ?
C6 C7 C2 C3 . . . . 1.8(4) ?
N2 C7 C2 C3 . . . . -179.5(2) ?
N2 C7 C6 C5 . . . . -178.7(3) ?
C2 C7 C6 C5 . . . . -0.5(4) ?
C2 C3 C4 C5 . . . . 0.2(4) ?
C7 C6 C5 C4 . . . . -0.9(4) ?
C3 C4 C5 C6 . . . . 1.1(4) ?
