#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012904.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_2012904
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m459
_journal_page_last  m460
_publ_section_title
;
The mononuclear cobalt(II) complex Co^II^(DMBDIZ)~2~(NCS)~2~, where DMBDIZ is
2,6-dimethylbenzo[1,2-d:4,5-d']diimidazole
;
loop_
_publ_author_name
  'Cai, Chen-Xin'
  'Tian, Yun-Qi'
  'Li, Yi-Zhi'
  'You, Xiao-Zeng'
_chemical_formula_moiety  'C22 H20 Co N10 S2'
_chemical_formula_sum  'C22 H20 Co N10 S2'
_chemical_formula_iupac  '[Co (N C S)2 (C10 H10 N4)2]'
_chemical_formula_weight  547.53
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.9459(13)
_cell_length_b  7.9698(12)
_cell_length_c  20.111(3)
_cell_angle_alpha  80.527(3)
_cell_angle_beta  84.183(3)
_cell_angle_gamma  67.291(3)
_cell_volume  1157.8(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.571
_diffrn_ambient_temperature  293(2)
loop_
_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
_atom_site_type_symbol
  Co1 -0.00747(7) 1.00223(8) 0.22422(3) 0.03069(19) Uani d . 1 . . Co
  S2 0.0456(2) 1.4466(2) 0.32652(6) 0.0592(4) Uani d . 1 . . S
  S1 0.54062(17) 0.48438(19) 0.22645(7) 0.0565(4) Uani d . 1 . . S
  N8 -0.3380(4) 1.5256(5) -0.08470(17) 0.0341(8) Uani d . 1 . . N
  H8A -0.3797 1.5266 -0.1227 0.041 Uiso calc R 1 . . H
  N6 -0.1967(4) 0.9129(5) 0.05407(16) 0.0311(8) Uani d . 1 . . N
  H6A -0.2173 0.8388 0.0323 0.037 Uiso calc R 1 . . H
  N7 -0.2509(4) 1.6296(5) -0.00461(16) 0.0315(8) Uani d . 1 . . N
  N5 -0.1202(4) 1.0173(5) 0.13703(15) 0.0287(8) Uani d . 1 . . N
  N4 -0.1211(4) 0.9348(5) 0.31333(15) 0.0294(8) Uani d . 1 . . N
  N3 -0.2848(4) 0.8526(5) 0.39730(16) 0.0336(8) Uani d . 1 . . N
  H3A -0.3757 0.8323 0.4189 0.040 Uiso calc R 1 . . H
  N2 0.2252(5) 0.6993(5) 0.55108(16) 0.0385(9) Uani d . 1 . . N
  H2A 0.1974 0.6572 0.5910 0.046 Uiso calc R 1 . . H
  N1 0.3891(4) 0.7881(5) 0.46712(16) 0.0352(9) Uani d . 1 . . N
  C6 -0.0192(5) 0.8803(5) 0.37115(18) 0.0272(9) Uani d . 1 . . C
  C18 -0.2295(5) 1.4445(5) 0.01743(19) 0.0269(9) Uani d . 1 . . C
  C17 -0.1719(5) 1.3340(5) 0.07744(19) 0.0292(9) Uani d . 1 . . C
  H17A -0.1369 1.3755 0.1123 0.035 Uiso calc R 1 . . H
  C12 -0.3140(5) 1.6682(6) -0.0647(2) 0.0322(10) Uani d . 1 . . C
  C19 -0.1374(5) 0.8744(6) 0.1170(2) 0.0311(10) Uani d . 1 . . C
  C13 -0.2851(5) 1.3788(6) -0.0345(2) 0.0290(9) Uani d . 1 . . C
  C7 0.1544(5) 0.8756(6) 0.3796(2) 0.0326(10) Uani d . 1 . . C
  H7B 0.2220 0.9134 0.3441 0.039 Uiso calc R 1 . . H
  C16 -0.1692(5) 1.1580(6) 0.08302(19) 0.0280(9) Uani d . 1 . . C
  C15 -0.2191(5) 1.0956(5) 0.0300(2) 0.0269(9) Uani d . 1 . . C
  C5 -0.1212(5) 0.8251(6) 0.4253(2) 0.0317(10) Uani d . 1 . . C
  C9 -0.2781(5) 0.9150(6) 0.3323(2) 0.0329(10) Uani d . 1 . . C
  N10 0.0169(5) 1.2276(5) 0.23768(19) 0.0434(9) Uani d . 1 . . N
  N9 0.2335(5) 0.8059(6) 0.21789(18) 0.0419(9) Uani d . 1 . . N
  C4 -0.0582(5) 0.7616(6) 0.4893(2) 0.0361(11) Uani d . 1 . . C
  H4A -0.1262 0.7255 0.5250 0.043 Uiso calc R 1 . . H
  C22 0.3616(6) 0.6701(7) 0.2221(2) 0.0357(11) Uani d . 1 . . C
  C14 -0.2810(5) 1.2030(6) -0.0300(2) 0.0320(10) Uani d . 1 . . C
  H14A -0.3170 1.1608 -0.0644 0.038 Uiso calc R 1 . . H
  C8 0.2204(5) 0.8119(6) 0.4433(2) 0.0320(10) Uani d . 1 . . C
  C21 0.0295(6) 1.3174(6) 0.2755(2) 0.0387(11) Uani d . 1 . . C
  C2 0.3833(5) 0.7216(6) 0.5312(2) 0.0354(10) Uani d . 1 . . C
  C3 0.1149(6) 0.7560(6) 0.4959(2) 0.0338(10) Uani d . 1 . . C
  C10 -0.4293(6) 0.9612(7) 0.2879(2) 0.0459(12) Uani d . 1 . . C
  H10B -0.4574 0.8545 0.2876 0.069 Uiso calc R 1 . . H
  H10C -0.3948 1.0024 0.2429 0.069 Uiso calc R 1 . . H
  H10D -0.5347 1.0570 0.3039 0.069 Uiso calc R 1 . . H
  C20 -0.1002(6) 0.6923(6) 0.1568(2) 0.0415(11) Uani d . 1 . . C
  H20A -0.0388 0.6833 0.1967 0.062 Uiso calc R 1 . . H
  H20B -0.0242 0.5989 0.1303 0.062 Uiso calc R 1 . . H
  H20C -0.2132 0.6759 0.1693 0.062 Uiso calc R 1 . . H
  C1 0.5312(6) 0.6731(7) 0.5786(2) 0.0486(13) Uani d . 1 . . C
  H1B 0.5665 0.7760 0.5774 0.073 Uiso calc R 1 . . H
  H1C 0.6344 0.5701 0.5657 0.073 Uiso calc R 1 . . H
  H1D 0.4885 0.6418 0.6235 0.073 Uiso calc R 1 . . H
  C11 -0.3557(6) 1.8458(6) -0.1093(2) 0.0433(11) Uani d . 1 . . C
  H11A -0.2487 1.8759 -0.1162 0.065 Uiso calc R 1 . . H
  H11B -0.4524 1.9404 -0.0887 0.065 Uiso calc R 1 . . H
  H11C -0.3930 1.8360 -0.1520 0.065 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Co1 0.0349(3) 0.0345(4) 0.0248(3) -0.0162(3) -0.0019(2) -0.0018(3)
  S2 0.0952(11) 0.0582(9) 0.0383(7) -0.0429(9) -0.0101(7) -0.0056(7)
  S1 0.0449(8) 0.0568(9) 0.0552(8) -0.0046(7) -0.0029(6) -0.0093(7)
  N8 0.041(2) 0.032(2) 0.0287(19) -0.0139(18) -0.0046(16) -0.0014(17)
  N6 0.039(2) 0.0272(19) 0.0311(19) -0.0148(17) -0.0033(15) -0.0064(16)
  N7 0.036(2) 0.029(2) 0.033(2) -0.0164(17) -0.0025(15) -0.0012(16)
  N5 0.0343(19) 0.030(2) 0.0244(18) -0.0141(16) -0.0027(14) -0.0039(16)
  N4 0.0293(19) 0.036(2) 0.0259(18) -0.0186(17) -0.0005(14) 0.0017(16)
  N3 0.0251(19) 0.046(2) 0.031(2) -0.0181(17) 0.0026(15) 0.0014(17)
  N2 0.038(2) 0.055(3) 0.0209(18) -0.0187(19) -0.0013(15) 0.0018(17)
  N1 0.0294(19) 0.048(2) 0.029(2) -0.0157(18) -0.0003(15) -0.0057(18)
  C6 0.029(2) 0.032(2) 0.023(2) -0.0142(19) -0.0005(16) -0.0021(18)
  C18 0.026(2) 0.026(2) 0.029(2) -0.0105(18) 0.0017(17) -0.0041(18)
  C17 0.034(2) 0.030(2) 0.026(2) -0.014(2) -0.0036(17) -0.0050(19)
  C12 0.032(2) 0.029(2) 0.035(2) -0.013(2) 0.0014(18) -0.003(2)
  C19 0.030(2) 0.033(2) 0.032(2) -0.014(2) 0.0003(18) -0.003(2)
  C13 0.028(2) 0.032(2) 0.028(2) -0.0122(19) -0.0024(17) -0.0023(19)
  C7 0.036(2) 0.040(3) 0.025(2) -0.021(2) 0.0067(18) -0.003(2)
  C16 0.028(2) 0.030(2) 0.028(2) -0.0120(19) -0.0013(17) -0.0058(19)
  C15 0.023(2) 0.027(2) 0.033(2) -0.0120(18) 0.0033(17) -0.0058(19)
  C5 0.029(2) 0.038(3) 0.032(2) -0.016(2) 0.0042(18) -0.006(2)
  C9 0.035(2) 0.038(3) 0.029(2) -0.017(2) 0.0028(18) -0.008(2)
  N10 0.051(2) 0.043(2) 0.043(2) -0.024(2) 0.0004(18) -0.006(2)
  N9 0.037(2) 0.047(3) 0.037(2) -0.011(2) -0.0016(17) -0.0051(19)
  C4 0.033(2) 0.051(3) 0.029(2) -0.024(2) 0.0062(18) -0.001(2)
  C22 0.035(3) 0.053(3) 0.026(2) -0.025(3) -0.0015(19) -0.006(2)
  C14 0.043(3) 0.030(2) 0.028(2) -0.018(2) -0.0066(18) -0.004(2)
  C8 0.033(2) 0.036(2) 0.028(2) -0.013(2) 0.0003(18) -0.007(2)
  C21 0.039(3) 0.039(3) 0.036(3) -0.016(2) -0.005(2) 0.007(2)
  C2 0.030(2) 0.045(3) 0.031(2) -0.015(2) -0.0003(18) -0.005(2)
  C3 0.035(2) 0.040(3) 0.026(2) -0.014(2) 0.0037(18) -0.006(2)
  C10 0.033(3) 0.068(3) 0.040(3) -0.024(3) -0.004(2) -0.004(3)
  C20 0.057(3) 0.035(3) 0.037(3) -0.024(2) -0.008(2) 0.002(2)
  C1 0.041(3) 0.064(3) 0.040(3) -0.019(3) -0.010(2) -0.001(3)
  C11 0.052(3) 0.036(3) 0.043(3) -0.019(2) -0.008(2) -0.001(2)
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 N4 . 2.011(3) yes
  Co1 N5 . 2.014(3) yes
  Co1 N9 . 1.958(4) yes
  Co1 N10 . 1.943(4) yes
  S1 C22 . 1.606(5) yes
  S2 C21 . 1.614(5) yes
  N1 C2 . 1.314(5) yes
  N2 C2 . 1.347(5) yes
  N3 C9 . 1.323(5) yes
  N4 C9 . 1.327(5) yes
  N5 C19 . 1.327(5) yes
  N6 C19 . 1.342(5) yes
  N7 C12 . 1.299(5) yes
  N8 C12 . 1.351(5) yes
  N9 C22 . 1.163(5) yes
  N10 C21 . 1.162(5) yes
  N8 C13 . 1.371(5) ?
  N8 H8A . 0.8600 ?
  N6 C15 . 1.404(5) ?
  N6 H6A . 0.8600 ?
  N7 C18 . 1.417(5) ?
  N5 C16 . 1.392(5) ?
  N4 C6 . 1.396(5) ?
  N3 C5 . 1.393(5) ?
  N3 H3A . 0.8600 ?
  N2 C3 . 1.389(5) ?
  N2 H2A . 0.8600 ?
  N1 C8 . 1.402(5) ?
  C6 C7 . 1.392(5) ?
  C6 C5 . 1.405(5) ?
  C18 C17 . 1.376(5) ?
  C18 C13 . 1.419(5) ?
  C17 C16 . 1.380(5) ?
  C17 H17A . 0.9300 ?
  C12 C11 . 1.483(6) ?
  C19 C20 . 1.472(6) ?
  C13 C14 . 1.377(5) ?
  C7 C8 . 1.375(6) ?
  C7 H7B . 0.9300 ?
  C16 C15 . 1.399(5) ?
  C15 C14 . 1.372(6) ?
  C5 C4 . 1.373(6) ?
  C9 C10 . 1.465(6) ?
  C4 C3 . 1.378(5) ?
  C4 H4A . 0.9300 ?
  C14 H14A . 0.9300 ?
  C8 C3 . 1.405(5) ?
  C2 C1 . 1.481(6) ?
  C10 H10B . 0.9600 ?
  C10 H10C . 0.9600 ?
  C10 H10D . 0.9600 ?
  C20 H20A . 0.9600 ?
  C20 H20B . 0.9600 ?
  C20 H20C . 0.9600 ?
  C1 H1B . 0.9600 ?
  C1 H1C . 0.9600 ?
  C1 H1D . 0.9600 ?
  C11 H11A . 0.9600 ?
  C11 H11B . 0.9600 ?
  C11 H11C . 0.9600 ?
_cod_database_code 2012904