#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/65/2006540.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_2006540
loop_
_publ_author_name
'Cheng, K.-L.'
'Sheu, S.-C.'
'Lee, G.-H.'
'Lin, Y-C.'
'Wang, Y.'
'Ho, T.-I.'
_publ_section_title
;[6,6'-Bis(benzimidazol-2-yl-N³)-2,2'-bipyridine]dichlorocobalt(II)--Dimethylformamide
 (1/2)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1238
_journal_page_last               1240
_journal_paper_doi               10.1107/S0108270196015387
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Co Cl2 (C24 H16 N6)], 2C3 H7 N O'
_chemical_formula_moiety         '[Co Cl2 (C24 H16 N6)], 2C3 H7 N O'
_chemical_formula_sum            'C30 H30 Cl2 Co N8 O2'
_chemical_formula_weight         664.46
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.775(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.977(4)
_cell_length_b                   11.819(7)
_cell_length_c                   14.696(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      9.9
_cell_measurement_theta_min      6.3
_cell_volume                     3122(2)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page, White & Lee, 1987)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2118
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.76
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type
'empirical \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       plate
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.63
_refine_diff_density_min         -1.23
_refine_ls_extinction_coef       8E2(3)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2029
_refine_ls_R_factor_all          0.149
_refine_ls_R_factor_obs          .149
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.048
_refine_ls_wR_factor_obs         .048
_reflns_number_observed          2029
_reflns_number_total             2029
_cod_data_source_file            ta1062.cif
_cod_data_source_block           ta1062a
_cod_original_sg_symbol_H-M      'I 2/c'
_cod_database_code               2006540
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2-z
-x,y,1/2-z
x,-y,1/2+z
1/2-x,1/2+y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Co .50000 .70161(10) .25000 .0415(7) Uani ? S Co
Cl .43316(10) .60460(17) .14763(13) .0823(13) Uani ? . Cl
N1 .4208(2) .7900(4) .3173(3) .036(3) Uani ? . N
N2 .3132(2) .8848(4) .3152(3) .042(3) Uani ? . N
N3 .5023(3) 1.0632(4) .1401(3) .045(3) Uani ? . N
C1 .3755(3) .7485(4) .3856(4) .039(3) Uani ? . C
C2 .3905(3) .6643(5) .4509(4) .043(4) Uani ? . C
C3 .3351(3) .6440(5) .5111(4) .055(4) Uani ? . C
C4 .2676(3) .7022(6) .5082(4) .064(5) Uani ? . C
C5 .2531(3) .7834(5) .4444(4) .055(4) Uani ? . C
C6 .3083(3) .8057(5) .3849(4) .041(4) Uani ? . C
C7 .3812(3) .8747(4) .2779(4) .039(3) Uani ? . C
C8 .4067(3) .9453(4) .2027(4) .037(3) Uani ? . C
C9 .3621(3) .9624(5) .1256(4) .052(4) Uani ? . C
C10 .3899(3) 1.0302(5) .0583(4) .061(4) Uani ? . C
C11 .4579(4) 1.0785(5) .0673(4) .055(4) Uani ? . C
C12 .4763(3) .9994(4) .2069(4) .039(4) Uani ? . C
C13 .1790(4) 1.0639(5) .2097(5) .070(5) Uani ? . C
C14 .1332(4) 1.2463(6) .2501(5) .089(6) Uani ? . C
C15 .0777(4) 1.1432(6) .1186(6) .105(6) Uani ? . C
N4 .1315(3) 1.1478(4) .1919(3) .053(3) Uani ? . N
O .2255(2) 1.0618(3) .2701(3) .069(3) Uani ? . O
H2 .441 .621 .451 .0496 Uiso ? . H
H3 .343 .586 .562 .0583 Uiso ? . H
H4 .227 .681 .554 .0750 Uiso ? . H
H5 .203 .829 .444 .0720 Uiso ? . H
H9 .311 .925 .116 .0634 Uiso ? . H
H10 .358 1.048 .002 .0593 Uiso ? . H
H11 .475 1.125 .013 .0602 Uiso ? . H
H13 .176 .995 .169 .0783 Uiso ? . H
H14a .085 1.290 .240 .0868 Uiso ? . H
H14b .130 1.216 .317 .0868 Uiso ? . H
H14C .178 1.290 .240 .0868 Uiso ? . H
H15a .072 1.064 .098 .0860 Uiso ? . H
H15b .029 1.174 .141 .0860 Uiso ? . H
H15c .099 1.194 .067 .0860 Uiso ? . H
HN2 .264 .942 .304 .0377 Uiso ? . H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co 0.299 0.973 'International Tables Vol. IV Table 2.2B'
Cl 0.132 0.159 'International Tables Vol. IV Table 2.2B'
C 0.002 0.002 'International Tables Vol. IV Table 2.2B'
H 0.000 0.000 'International Tables Vol. IV Table 2.2B'
N 0.004 0.003 'International Tables Vol. IV Table 2.2B'
O 0.008 0.006 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-3 1 4
3 1 -4
3 -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
Cl Co Cl ? 5_655 118.12(10) yes
Cl Co N1 ? ? 102.61(13) yes
Cl Co N1 ? 5_655 108.08(13) ?
Cl Co N1 5_655 ? 108.08(13) yes
Cl Co N1 5_655 5_655 102.61(13) ?
N1 Co N1 ? 5_655 118.13(18) yes
Co N1 C1 ? ? 126.2(3) ?
Co N1 C7 ? ? 122.6(3) ?
C1 N1 C7 ? ? 105.0(4) ?
C6 N2 C7 ? ? 107.8(4) ?
C11 N3 C12 ? ? 117.1(5) ?
N1 C1 C2 ? ? 129.3(5) ?
N1 C1 C6 ? ? 110.0(5) ?
C2 C1 C6 ? ? 120.7(5) ?
C1 C2 C3 ? ? 115.7(5) ?
C2 C3 C4 ? ? 122.4(6) ?
C3 C4 C5 ? ? 121.8(6) ?
C4 C5 C6 ? ? 116.4(6) ?
N2 C6 C1 ? ? 105.7(5) ?
N2 C6 C5 ? ? 131.3(5) ?
C1 C6 C5 ? ? 123.1(5) ?
N1 C7 N2 ? ? 111.4(5) ?
N1 C7 C8 ? ? 125.1(5) ?
N2 C7 C8 ? ? 123.4(5) ?
C7 C8 C9 ? ? 120.9(5) ?
C7 C8 C12 ? ? 120.9(5) ?
C9 C8 C12 ? ? 118.2(5) ?
C8 C9 C10 ? ? 117.3(5) ?
C9 C10 C11 ? ? 120.8(5) ?
N3 C11 C10 ? ? 123.3(5) ?
N3 C12 C8 ? ? 123.2(5) ?
N3 C12 C12 ? 5_655 114.7(5) ?
C8 C12 C12 ? 5_655 121.7(5) ?
N4 C13 O ? ? 126.4(6) ?
C13 N4 C14 ? ? 118.5(5) ?
C13 N4 C15 ? ? 122.8(5) ?
C14 N4 C15 ? ? 118.8(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co Cl ? ? 2.2300(18) yes
Co Cl ? 5_655 2.2300(18) ?
Co N1 ? ? 2.033(4) yes
Co N1 ? 5_655 2.033(4) ?
N1 C1 ? ? 1.391(7) ?
N1 C7 ? ? 1.354(7) ?
N2 C6 ? ? 1.390(7) ?
N2 C7 ? ? 1.352(7) ?
N3 C11 ? ? 1.338(7) ?
N3 C12 ? ? 1.327(7) ?
C1 C2 ? ? 1.406(8) ?
C1 C6 ? ? 1.384(8) ?
C2 C3 ? ? 1.363(8) ?
C3 C4 ? ? 1.395(9) ?
C4 C5 ? ? 1.364(9) ?
C5 C6 ? ? 1.359(8) ?
C7 C8 ? ? 1.464(8) ?
C8 C9 ? ? 1.394(7) ?
C8 C12 ? ? 1.406(8) ?
C9 C10 ? ? 1.373(9) ?
C10 C11 ? ? 1.354(9) ?
C12 C12a ? ? 1.517(10) ?
C13 N4 ? ? 1.330(8) ?
C13 O ? ? 1.211(8) ?
C14 N4 ? ? 1.445(8) ?
C15 N4 ? ? 1.440(9) ?
