#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202278.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_2202278
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m944
_journal_page_last  m946
_publ_section_title
;
catena-Diaqua-bis(benzimidazole-N)(\m-succinato-O)-cobalt(II)
;
loop_
_publ_author_name
  'Yu-Hong Xue'
  'Yu Liu'
  'Duan-Jun Xu'
_chemical_formula_moiety  'C18 H20 Co N4 O6'
_chemical_formula_sum  'C18 H20 Co N4 O6'
_chemical_formula_weight  447.31
_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  7.0717(9)
_cell_length_b  8.6326(11)
_cell_length_c  8.8223(12)
_cell_angle_alpha  100.699(7)
_cell_angle_beta  112.489(9)
_cell_angle_gamma  104.780(6)
_cell_volume  456.33(11)
_cell_formula_units_Z  1
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.628
_diffrn_ambient_temperature  295(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
  Co 0.5000 0.5000 0.5000 0.01885(9) Uani d S 1 . . Co
  O1 0.25441(18) 0.26566(13) 0.42313(14) 0.0248(2) Uani d . 1 . . O
  O2 0.09420(19) 0.32133(14) 0.59118(15) 0.0285(2) Uani d . 1 . . O
  O3 0.69480(19) 0.37887(14) 0.42624(15) 0.0286(2) Uani d . 1 . . O
  N1 0.2331(2) 0.43888(18) -0.04259(18) 0.0298(3) Uani d . 1 . . N
  H1 0.1854 0.3764 -0.1471 0.036 Uiso calc R 1 . . H
  N3 0.3682(2) 0.51426(16) 0.24386(16) 0.0246(3) Uani d . 1 . . N
  C2 0.3049(3) 0.3929(2) 0.1009(2) 0.0288(3) Uani d . 1 . . C
  H2 0.3093 0.2858 0.0989 0.035 Uiso calc R 1 . . H
  C4 0.3723(3) 0.8140(2) 0.2843(2) 0.0291(3) Uani d . 1 . . C
  H4 0.4283 0.8466 0.4041 0.035 Uiso calc R 1 . . H
  C5 0.3224(3) 0.9251(2) 0.1942(2) 0.0374(4) Uani d . 1 . . C
  H5 0.3470 1.0345 0.2546 0.045 Uiso calc R 1 . . H
  C6 0.2355(4) 0.8755(3) 0.0135(3) 0.0439(5) Uani d . 1 . . C
  H6 0.2027 0.9528 -0.0433 0.053 Uiso calc R 1 . . H
  C7 0.1973(3) 0.7155(3) -0.0821(2) 0.0385(4) Uani d . 1 . . C
  H7 0.1389 0.6828 -0.2020 0.046 Uiso calc R 1 . . H
  C8 0.2501(3) 0.6049(2) 0.0093(2) 0.0261(3) Uani d . 1 . . C
  C9 0.3358(2) 0.65176(19) 0.18982(19) 0.0225(3) Uani d . 1 . . C
  C11 0.1238(2) 0.22120(18) 0.48490(19) 0.0219(3) Uani d . 1 . . C
  C12 -0.0113(3) 0.0345(2) 0.4250(2) 0.0304(4) Uani d . 1 . . C
  H12A 0.0349 -0.0277 0.3512 0.036 Uiso calc R 1 . . H
  H12B -0.1644 0.0169 0.3567 0.036 Uiso calc R 1 . . H
  H31 0.8067 0.3548 0.4950 0.050 Uiso d . 1 . . H
  H32 0.7643 0.4654 0.4072 0.050 Uiso d . 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
  Co 0.02170(15) 0.01563(14) 0.02000(15) 0.00553(10) 0.01049(11) 0.00669(10)
  O1 0.0279(6) 0.0193(5) 0.0263(6) 0.0039(4) 0.0144(4) 0.0068(4)
  O2 0.0346(6) 0.0238(6) 0.0320(6) 0.0089(5) 0.0204(5) 0.0098(5)
  O3 0.0316(6) 0.0263(6) 0.0358(6) 0.0133(5) 0.0198(5) 0.0133(5)
  N1 0.0359(7) 0.0300(7) 0.0203(6) 0.0126(6) 0.0110(6) 0.0042(5)
  N3 0.0282(7) 0.0209(6) 0.0224(6) 0.0072(5) 0.0099(5) 0.0076(5)
  C2 0.0325(8) 0.0243(8) 0.0269(8) 0.0099(6) 0.0115(7) 0.0068(6)
  C4 0.0357(9) 0.0265(8) 0.0239(8) 0.0110(7) 0.0126(7) 0.0075(6)
  C5 0.0509(11) 0.0271(8) 0.0378(10) 0.0178(8) 0.0204(8) 0.0123(7)
  C6 0.0671(13) 0.0419(11) 0.0396(10) 0.0322(10) 0.0268(10) 0.0261(9)
  C7 0.0540(11) 0.0477(11) 0.0254(8) 0.0286(9) 0.0195(8) 0.0191(8)
  C8 0.0286(8) 0.0302(8) 0.0225(7) 0.0126(6) 0.0129(6) 0.0088(6)
  C9 0.0224(7) 0.0240(7) 0.0218(7) 0.0080(6) 0.0101(6) 0.0091(6)
  C11 0.0241(7) 0.0198(7) 0.0196(7) 0.0063(6) 0.0076(6) 0.0088(6)
  C12 0.0378(9) 0.0208(7) 0.0262(8) 0.0008(6) 0.0144(7) 0.0075(6)
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
  Co O1 . 2.0894(11) y
  Co N3 . 2.1309(13) y
  Co O3 . 2.1407(11) y
  O1 C11 . 1.2568(18) y
  O2 C11 . 1.2695(19) y
  O3 H31 . 0.895 ?
  O3 H32 . 0.866 ?
  N1 C2 . 1.347(2) ?
  N1 C8 . 1.380(2) ?
  N1 H1 . 0.86 ?
  N3 C2 . 1.315(2) ?
  N3 C9 . 1.3979(19) ?
  C2 H2 . 0.93 ?
  C4 C5 . 1.385(2) ?
  C4 C9 . 1.393(2) ?
  C4 H4 . 0.93 ?
  C5 C6 . 1.402(3) ?
  C5 H5 . 0.93 ?
  C6 C7 . 1.377(3) ?
  C6 H6 . 0.93 ?
  C7 C8 . 1.392(2) ?
  C7 H7 . 0.93 ?
  C8 C9 . 1.402(2) ?
  C11 C12 . 1.517(2) y
  C12 C12 2_556 1.521(3) y
  C12 H12A . 0.97 ?
  C12 H12B . 0.97 ?