#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014660.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_2014660
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m101
_journal_page_last  m103
_publ_section_title
;
A dinuclear complex of cobalt(II) with 2,2'-(1,4-butanediyl)bis(benzimidazole)
;
loop_
_publ_author_name
  'Jin Yang'
  'Jian-Fang Ma'
  'Ying-Ying Liu'
_chemical_formula_moiety  'C54 H54 Co2 N14 O6 2+, 2N O3 -, 2C2 H6 O'
_chemical_formula_sum  'C58 H66 Co2 N16 O14'
_chemical_formula_iupac  '[Co2 (N O3)2 (C18 H18 N4)3] (N O3)2, 2C2 H6 O'
_chemical_formula_weight  1329.13
_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  8.7260(17)
_cell_length_b  11.295(2)
_cell_length_c  16.284(3)
_cell_angle_alpha  90.16(3)
_cell_angle_beta  96.76(3)
_cell_angle_gamma  103.85(3)
_cell_volume  1546.6(5)
_cell_formula_units_Z  1
_cell_measurement_temperature  193(2)
_exptl_crystal_density_diffrn  1.427
_diffrn_ambient_temperature  193(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 0.38487(3) 0.20527(3) 0.241430(17) 0.02794(9) Uani d . 1 . . Co
  O1 0.55379(17) 0.21259(14) 0.16743(9) 0.0407(4) Uani d . 1 . . O
  O2 0.62483(19) 0.38065(15) 0.23991(10) 0.0475(4) Uani d . 1 . . O
  O3 0.7784(2) 0.33985(19) 0.15424(11) 0.0661(6) Uani d . 1 . . O
  N1 0.66240(19) 0.22300(15) 0.46911(10) 0.0279(4) Uani d . 1 . . N
  H1 0.7230 0.2638 0.5120 0.033 Uiso calc R 1 . . H
  N3 0.48729(19) 0.18275(15) 0.35654(10) 0.0260(4) Uani d . 1 . . N
  N4 0.6567(2) 0.31293(19) 0.18709(11) 0.0392(5) Uani d . 1 . . N
  N11 0.1090(2) 0.46147(17) 0.24837(11) 0.0363(4) Uani d . 1 . . N
  H11 0.0476 0.4990 0.2723 0.044 Uiso calc R 1 . . H
  N13 0.26112(19) 0.33477(15) 0.23022(10) 0.0300(4) Uani d . 1 . . N
  N21 -0.0036(2) -0.09084(16) 0.18100(11) 0.0375(4) Uani d . 1 . . N
  H21 -0.0933 -0.1381 0.1932 0.045 Uiso calc R 1 . . H
  N23 0.22122(19) 0.05359(16) 0.19455(10) 0.0310(4) Uani d . 1 . . N
  C2 0.5671(2) 0.26780(18) 0.41333(11) 0.0251(4) Uani d . 1 . . C
  C3A 0.5389(2) 0.07649(18) 0.37810(12) 0.0271(4) Uani d . 1 . . C
  C4 0.4998(3) -0.0395(2) 0.33952(14) 0.0372(5) Uani d . 1 . . C
  H4 0.4233 -0.0592 0.2919 0.045 Uiso calc R 1 . . H
  C5 0.5775(3) -0.1240(2) 0.37380(15) 0.0422(6) Uani d . 1 . . C
  H5 0.5526 -0.2038 0.3493 0.051 Uiso calc R 1 . . H
  C6 0.6905(3) -0.0964(2) 0.44278(15) 0.0418(6) Uani d . 1 . . C
  H6 0.7431 -0.1568 0.4634 0.050 Uiso calc R 1 . . H
  C7 0.7281(3) 0.0167(2) 0.48204(14) 0.0357(5) Uani d . 1 . . C
  H7A 0.8039 0.0356 0.5300 0.043 Uiso calc R 1 . . H
  C7A 0.6495(2) 0.10213(18) 0.44798(12) 0.0271(4) Uani d . 1 . . C
  C8 0.5572(2) 0.39773(18) 0.41748(12) 0.0279(4) Uani d . 1 . . C
  H8A 0.4794 0.4115 0.3714 0.033 Uiso calc R 1 . . H
  H8B 0.6621 0.4510 0.4098 0.033 Uiso calc R 1 . . H
  C9 0.5077(2) 0.43462(18) 0.49955(12) 0.0285(5) Uani d . 1 . . C
  H9A 0.4046 0.3796 0.5085 0.034 Uiso calc R 1 . . H
  H9B 0.5878 0.4246 0.5457 0.034 Uiso calc R 1 . . H
  C12 0.1723(2) 0.37263(19) 0.28129(13) 0.0306(5) Uani d . 1 . . C
  C13A 0.2509(2) 0.40393(19) 0.15928(12) 0.0299(5) Uani d . 1 . . C
  C14 0.3181(3) 0.4019(2) 0.08585(13) 0.0350(5) Uani d . 1 . . C
  H14 0.3829 0.3475 0.0771 0.042 Uiso calc R 1 . . H
  C15 0.2861(3) 0.4825(2) 0.02645(14) 0.0424(6) Uani d . 1 . . C
  H15 0.3293 0.4831 -0.0245 0.051 Uiso calc R 1 . . H
  C16 0.1923(3) 0.5628(2) 0.03924(15) 0.0500(6) Uani d . 1 . . C
  H16 0.1745 0.6175 -0.0030 0.060 Uiso calc R 1 . . H
  C17 0.1244(3) 0.5655(2) 0.11095(15) 0.0471(6) Uani d . 1 . . C
  H17 0.0594 0.6199 0.1192 0.057 Uiso calc R 1 . . H
  C17A 0.1560(3) 0.4841(2) 0.17074(13) 0.0350(5) Uani d . 1 . . C
  C18 0.1380(2) 0.3197(2) 0.36263(13) 0.0344(5) Uani d . 1 . . C
  H18A 0.1466 0.3868 0.4035 0.041 Uiso calc R 1 . . H
  H18B 0.2188 0.2744 0.3821 0.041 Uiso calc R 1 . . H
  C19 -0.0282(3) 0.2333(2) 0.35838(14) 0.0393(5) Uani d . 1 . . C
  H19A -0.0414 0.1967 0.4130 0.047 Uiso calc R 1 . . H
  H19B -0.1091 0.2813 0.3467 0.047 Uiso calc R 1 . . H
  C22 0.0928(2) -0.00061(19) 0.22955(13) 0.0331(5) Uani d . 1 . . C
  C23A 0.2040(2) -0.00653(19) 0.11675(12) 0.0303(5) Uani d . 1 . . C
  C24 0.3010(3) 0.0122(2) 0.05355(13) 0.0382(5) Uani d . 1 . . C
  H24 0.3986 0.0726 0.0587 0.046 Uiso calc R 1 . . H
  C25 0.2479(3) -0.0618(2) -0.01738(14) 0.0436(6) Uani d . 1 . . C
  H25 0.3113 -0.0523 -0.0616 0.052 Uiso calc R 1 . . H
  C26 0.1040(3) -0.1498(2) -0.02532(15) 0.0471(6) Uani d . 1 . . C
  H26 0.0713 -0.1976 -0.0752 0.057 Uiso calc R 1 . . H
  C27 0.0087(3) -0.1693(2) 0.03654(15) 0.0427(6) Uani d . 1 . . C
  H27 -0.0894 -0.2293 0.0309 0.051 Uiso calc R 1 . . H
  C27A 0.0629(3) -0.0966(2) 0.10836(13) 0.0349(5) Uani d . 1 . . C
  C28 0.0505(3) 0.0420(2) 0.30816(13) 0.0379(5) Uani d . 1 . . C
  H28A 0.1488 0.0834 0.3438 0.046 Uiso calc R 1 . . H
  H28B -0.0042 -0.0292 0.3378 0.046 Uiso calc R 1 . . H
  C29 -0.0586(3) 0.1307(2) 0.29234(14) 0.0384(5) Uani d . 1 . . C
  H29A -0.0437 0.1675 0.2379 0.046 Uiso calc R 1 . . H
  H29B -0.1707 0.0838 0.2897 0.046 Uiso calc R 1 . . H
  O7 1.2465(2) 0.27097(18) 0.77199(14) 0.0697(6) Uani d . 1 . . O
  H7 1.2161 0.3255 0.7442 0.105 Uiso calc R 1 . . H
  C31 1.3980(3) 0.3190(3) 0.81330(17) 0.0602(8) Uani d . 1 . . C
  H31A 1.3984 0.3917 0.8475 0.072 Uiso calc R 1 . . H
  H31B 1.4753 0.3437 0.7729 0.072 Uiso calc R 1 . . H
  C32 1.4426(4) 0.2229(3) 0.8669(2) 0.0830(10) Uani d . 1 . . C
  H32A 1.5494 0.2544 0.8963 0.124 Uiso calc R 1 . . H
  H32B 1.4415 0.1513 0.8325 0.124 Uiso calc R 1 . . H
  H32C 1.3662 0.1998 0.9070 0.124 Uiso calc R 1 . . H
  O4 1.08359(19) 0.41372(17) 0.66994(11) 0.0530(5) Uani d . 1 . . O
  O5 0.8646(2) 0.37899(19) 0.58905(13) 0.0783(7) Uani d . 1 . . O
  O6 1.0218(3) 0.2621(2) 0.58139(14) 0.0945(8) Uani d . 1 . . O
  N5 0.9904(3) 0.3510(2) 0.61269(12) 0.0487(5) Uani d . 1 . . N
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 0.03030(16) 0.02959(17) 0.02396(15) 0.00660(12) 0.00482(11) -0.00539(11)
  O1 0.0386(9) 0.0460(10) 0.0353(9) 0.0028(8) 0.0111(7) -0.0107(7)
  O2 0.0565(11) 0.0439(10) 0.0404(10) 0.0054(8) 0.0127(8) -0.0096(8)
  O3 0.0430(10) 0.0944(16) 0.0539(12) -0.0058(10) 0.0239(9) -0.0079(11)
  N1 0.0305(9) 0.0313(10) 0.0220(9) 0.0082(8) 0.0026(7) -0.0061(7)
  N3 0.0310(9) 0.0241(9) 0.0241(9) 0.0079(7) 0.0058(7) -0.0040(7)
  N4 0.0350(11) 0.0541(13) 0.0273(10) 0.0061(9) 0.0087(8) 0.0015(9)
  N11 0.0359(10) 0.0390(11) 0.0373(11) 0.0147(9) 0.0068(8) -0.0053(8)
  N13 0.0340(10) 0.0298(10) 0.0258(9) 0.0063(8) 0.0051(8) -0.0048(8)
  N21 0.0336(10) 0.0345(11) 0.0398(11) 0.0004(8) 0.0023(8) -0.0045(9)
  N23 0.0320(10) 0.0325(10) 0.0272(9) 0.0059(8) 0.0029(8) -0.0059(8)
  C2 0.0283(10) 0.0266(11) 0.0220(10) 0.0073(8) 0.0084(8) -0.0028(8)
  C3A 0.0305(11) 0.0271(11) 0.0263(10) 0.0089(9) 0.0106(9) -0.0019(8)
  C4 0.0438(13) 0.0312(13) 0.0370(13) 0.0093(10) 0.0064(10) -0.0076(10)
  C5 0.0559(15) 0.0271(13) 0.0483(15) 0.0134(11) 0.0183(12) -0.0026(11)
  C6 0.0500(15) 0.0362(14) 0.0482(15) 0.0222(11) 0.0182(12) 0.0115(11)
  C7 0.0373(13) 0.0409(14) 0.0337(12) 0.0158(10) 0.0103(10) 0.0065(10)
  C7A 0.0285(11) 0.0285(12) 0.0275(11) 0.0094(9) 0.0113(9) -0.0006(9)
  C8 0.0328(11) 0.0258(11) 0.0258(10) 0.0082(9) 0.0045(9) -0.0058(8)
  C9 0.0329(11) 0.0285(11) 0.0247(10) 0.0089(9) 0.0024(9) -0.0067(9)
  C12 0.0276(11) 0.0323(12) 0.0309(11) 0.0058(9) 0.0027(9) -0.0069(9)
  C13A 0.0291(11) 0.0302(12) 0.0272(11) 0.0030(9) -0.0003(9) -0.0026(9)
  C14 0.0360(12) 0.0376(13) 0.0302(12) 0.0058(10) 0.0049(10) -0.0032(10)
  C15 0.0474(14) 0.0494(16) 0.0278(12) 0.0062(12) 0.0050(10) 0.0021(11)
  C16 0.0576(16) 0.0510(16) 0.0403(14) 0.0135(13) 0.0001(12) 0.0130(12)
  C17 0.0496(15) 0.0484(16) 0.0464(15) 0.0195(12) 0.0027(12) 0.0061(12)
  C17A 0.0344(12) 0.0365(13) 0.0331(12) 0.0076(10) 0.0021(10) -0.0022(10)
  C18 0.0380(12) 0.0398(13) 0.0270(11) 0.0118(10) 0.0057(9) -0.0061(10)
  C19 0.0350(12) 0.0506(15) 0.0334(12) 0.0088(11) 0.0127(10) -0.0009(11)
  C22 0.0336(12) 0.0313(12) 0.0332(12) 0.0070(9) 0.0006(10) -0.0009(10)
  C23A 0.0342(12) 0.0290(12) 0.0282(11) 0.0112(9) -0.0008(9) -0.0055(9)
  C24 0.0398(13) 0.0400(14) 0.0370(13) 0.0147(10) 0.0034(10) -0.0046(10)
  C25 0.0516(15) 0.0520(16) 0.0322(12) 0.0236(12) 0.0027(11) -0.0115(11)
  C26 0.0594(16) 0.0460(15) 0.0375(14) 0.0236(13) -0.0096(12) -0.0170(11)
  C27 0.0441(14) 0.0347(14) 0.0457(14) 0.0094(11) -0.0087(11) -0.0124(11)
  C27A 0.0378(12) 0.0306(12) 0.0366(12) 0.0115(10) -0.0014(10) -0.0054(10)
  C28 0.0397(13) 0.0404(14) 0.0309(12) 0.0020(10) 0.0085(10) -0.0002(10)
  C29 0.0321(12) 0.0426(14) 0.0378(13) 0.0014(10) 0.0089(10) -0.0034(10)
  O7 0.0482(11) 0.0663(14) 0.0835(15) -0.0024(10) -0.0045(10) 0.0274(12)
  C31 0.0580(17) 0.0555(18) 0.0573(18) -0.0028(14) 0.0016(14) -0.0090(14)
  C32 0.069(2) 0.082(2) 0.085(2) 0.0071(18) -0.0194(18) 0.003(2)
  O4 0.0396(9) 0.0627(12) 0.0554(11) 0.0182(8) -0.0112(8) -0.0279(9)
  O5 0.0603(13) 0.0878(16) 0.0884(15) 0.0448(12) -0.0388(12) -0.0535(12)
  O6 0.1020(17) 0.0955(17) 0.0945(17) 0.0632(15) -0.0334(14) -0.0599(14)
  N5 0.0488(13) 0.0542(14) 0.0445(12) 0.0211(11) -0.0061(10) -0.0192(10)
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 O1 . 1.9980(15) y
  Co1 N13 . 2.0125(17) y
  Co1 N3 . 2.0233(17) y
  Co1 N23 . 2.0303(18) y
  O1 N4 . 1.279(2) ?
  O2 N4 . 1.248(2) ?
  O3 N4 . 1.219(2) ?
  N1 C2 . 1.341(2) ?
  N1 C7A . 1.382(2) ?
  N1 H1 . 0.88 ?
  N3 C2 . 1.336(2) ?
  N3 C3A . 1.411(2) ?
  N11 C12 . 1.341(3) ?
  N11 C17A . 1.380(3) ?
  N11 H11 . 0.88 ?
  N13 C12 . 1.335(2) ?
  N13 C13A . 1.402(3) ?
  N21 C22 . 1.341(3) ?
  N21 C27A . 1.385(3) ?
  N21 H21 . 0.88 ?
  N23 C22 . 1.334(3) ?
  N23 C23A . 1.411(2) ?
  C2 C8 . 1.492(3) ?
  C3A C7A . 1.384(3) ?
  C3A C4 . 1.399(3) ?
  C4 C5 . 1.381(3) ?
  C4 H4 . 0.95 ?
  C5 C6 . 1.386(3) ?
  C5 H5 . 0.95 ?
  C6 C7 . 1.376(3) ?
  C6 H6 . 0.95 ?
  C7 C7A . 1.392(3) ?
  C7 H7A . 0.95 ?
  C8 C9 . 1.538(3) ?
  C8 H8A . 0.99 ?
  C8 H8B . 0.99 ?
  C9 C9 2_666 1.515(4) ?
  C9 H9A . 0.99 ?
  C9 H9B . 0.99 ?
  C12 C18 . 1.488(3) ?
  C13A C17A . 1.392(3) ?
  C13A C14 . 1.394(3) ?
  C14 C15 . 1.380(3) ?
  C14 H14 . 0.95 ?
  C15 C16 . 1.389(3) ?
  C15 H15 . 0.95 ?
  C16 C17 . 1.374(3) ?
  C16 H16 . 0.95 ?
  C17 C17A . 1.390(3) ?
  C17 H17 . 0.95 ?
  C18 C19 . 1.536(3) ?
  C18 H18A . 0.99 ?
  C18 H18B . 0.99 ?
  C19 C29 . 1.532(3) ?
  C19 H19A . 0.99 ?
  C19 H19B . 0.99 ?
  C22 C28 . 1.483(3) ?
  C23A C27A . 1.389(3) ?
  C23A C24 . 1.393(3) ?
  C24 C25 . 1.390(3) ?
  C24 H24 . 0.95 ?
  C25 C26 . 1.394(4) ?
  C25 H25 . 0.95 ?
  C26 C27 . 1.366(3) ?
  C26 H26 . 0.95 ?
  C27 C27A . 1.394(3) ?
  C27 H27 . 0.95 ?
  C28 C29 . 1.542(3) ?
  C28 H28A . 0.99 ?
  C28 H28B . 0.99 ?
  C29 H29A . 0.99 ?
  C29 H29B . 0.99 ?
  O7 C31 . 1.393(3) ?
  O7 H7 . 0.84 ?
  C31 C32 . 1.489(4) ?
  C31 H31A . 0.99 ?
  C31 H31B . 0.99 ?
  C32 H32A . 0.98 ?
  C32 H32B . 0.98 ?
  C32 H32C . 0.98 ?
  O4 N5 . 1.255(2) ?
  O5 N5 . 1.233(2) ?
  O6 N5 . 1.227(3) ?
_cod_database_code 2014660