#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012709.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_2012709
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m275
_journal_page_last  m279
_publ_section_title
;
Comparison of two polymeric transition metal complexes with
1,4-benzenedicarboxylate ions as bridging ligands,
[Co(C~8~H~4~O~4~)(C~12~H~8~N~2~)(H~2~O)] and
[Cu(C~8~H~4~O~4~)(C~10~H~9~N~3~)].H~2~O
;
loop_
_publ_author_name
  "Karanovi\'c, Ljiljana"
  'Poleti, Dejan'
  'Rogan, Jelena'
  "Bogdanovi\'c, Goran A."
  "Spasojevi\'c-de Bir\'e, Anne"
_chemical_formula_moiety  'C20 H14 Co N2 O5'
_chemical_formula_sum  'C20 H14 Co N2 O5'
_chemical_formula_iupac  '[Co (C8 H4 O4) (C12 H8 N2) (H2 O)]'
_chemical_formula_weight  421.26
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.2688(17)
_cell_length_b  10.4550(18)
_cell_length_c  11.349(2)
_cell_angle_alpha  112.462(3)
_cell_angle_beta  94.924(2)
_cell_angle_gamma  113.908(2)
_cell_volume  890.6(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  298.0(10)
_exptl_crystal_density_diffrn  1.571
_diffrn_ambient_temperature  298.0(10)
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 0.48616(5) 0.89276(5) 0.71582(4) 0.03683(15) Uani d . 1 . . Co
  O1 0.6905(2) 1.0993(2) 0.76184(17) 0.0480(6) Uani d . 1 . . O
  O2 0.6103(2) 1.1559(2) 0.94286(18) 0.0541(6) Uani d . 1 . . O
  O3 0.3173(2) 0.9240(2) 0.62329(18) 0.0449(5) Uani d . 1 . . O
  O4 0.1766(2) 0.9539(2) 0.77342(19) 0.0546(6) Uani d . 1 . . O
  OW1 0.3172(3) 0.7923(2) 0.8026(2) 0.0444(6) Uani d . 1 . . O
  N1 0.5205(3) 0.7662(2) 0.5357(2) 0.0359(6) Uani d . 1 . . N
  N2 0.6386(3) 0.8084(2) 0.7780(2) 0.0405(6) Uani d . 1 . . N
  C1 0.4644(4) 0.7520(4) 0.4169(3) 0.0439(8) Uani d . 1 . . C
  C2 0.5080(5) 0.6784(4) 0.3062(3) 0.0562(10) Uani d . 1 . . C
  C3 0.6096(5) 0.6167(4) 0.3171(3) 0.0540(10) Uani d . 1 . . C
  C4 0.6720(4) 0.6304(3) 0.4401(3) 0.0423(8) Uani d . 1 . . C
  C5 0.7823(4) 0.5732(4) 0.4635(4) 0.0565(10) Uani d . 1 . . C
  C6 0.8429(5) 0.5955(4) 0.5849(4) 0.0574(10) Uani d . 1 . . C
  C7 0.7984(4) 0.6753(3) 0.6971(3) 0.0474(8) Uani d . 1 . . C
  C8 0.8586(5) 0.7047(4) 0.8276(4) 0.0621(11) Uani d . 1 . . C
  C9 0.8100(5) 0.7826(4) 0.9279(4) 0.0628(11) Uani d . 1 . . C
  C10 0.6993(4) 0.8318(4) 0.8988(3) 0.0523(10) Uani d . 1 . . C
  C11 0.6884(3) 0.7306(3) 0.6780(3) 0.0371(7) Uani d . 1 . . C
  C12 0.6241(3) 0.7078(3) 0.5477(3) 0.0358(7) Uani d . 1 . . C
  C13 0.7102(3) 1.1933(3) 0.8795(3) 0.0355(7) Uani d . 1 . . C
  C14 0.8598(3) 1.3524(3) 0.9413(2) 0.0303(7) Uani d . 1 . . C
  C15 0.9787(4) 1.3873(3) 0.8773(3) 0.0422(8) Uani d . 1 . . C
  C16 0.8823(4) 1.4680(4) 1.0651(3) 0.0428(9) Uani d . 1 . . C
  C17 0.2049(4) 0.9510(3) 0.6664(3) 0.0375(7) Uani d . 1 . . C
  C18 0.0991(3) 0.9771(3) 0.5811(3) 0.0302(7) Uani d . 1 . . C
  C19 0.1137(4) 0.9550(3) 0.4548(3) 0.0349(8) Uani d . 1 . . C
  C20 0.0147(4) 0.9768(3) 0.3747(3) 0.0357(8) Uani d . 1 . . C
  HC1 0.387(3) 0.792(3) 0.407(2) 0.051(9) Uiso d . 1 . . H
  HC2 0.465(3) 0.670(3) 0.232(2) 0.034(9) Uiso d . 1 . . H
  HC3 0.636(3) 0.566(3) 0.242(3) 0.054(9) Uiso d . 1 . . H
  HC5 0.817(3) 0.524(3) 0.389(3) 0.065(10) Uiso d . 1 . . H
  HC6 0.910(3) 0.554(3) 0.605(3) 0.057(10) Uiso d . 1 . . H
  HC8 0.931(3) 0.671(3) 0.839(3) 0.054(10) Uiso d . 1 . . H
  HC9 0.848(3) 0.806(3) 1.018(3) 0.068(11) Uiso d . 1 . . H
  HC10 0.666(3) 0.885(3) 0.964(2) 0.038(8) Uiso d . 1 . . H
  HC15 0.962(3) 1.304(3) 0.791(2) 0.048(8) Uiso d . 1 . . H
  HC16 0.801(3) 1.445(3) 1.107(2) 0.044(9) Uiso d . 1 . . H
  HC19 0.190(3) 0.921(2) 0.425(2) 0.027(7) Uiso d . 1 . . H
  HC20 0.025(3) 0.966(2) 0.289(2) 0.031(7) Uiso d . 1 . . H
  HW1 0.254(4) 0.841(3) 0.799(3) 0.073(13) Uiso d . 1 . . H
  HW2 0.349(5) 0.808(4) 0.885(4) 0.14(2) 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 0.0362(3) 0.0399(3) 0.0377(2) 0.0189(2) 0.01328(19) 0.01953(19)
  O1 0.0480(14) 0.0409(12) 0.0356(12) 0.0146(11) 0.0113(10) 0.0063(10)
  O2 0.0432(14) 0.0591(14) 0.0410(13) 0.0062(12) 0.0119(11) 0.0243(11)
  O3 0.0438(14) 0.0699(15) 0.0464(12) 0.0385(12) 0.0209(11) 0.0365(11)
  O4 0.0592(15) 0.0897(17) 0.0395(13) 0.0488(14) 0.0236(12) 0.0363(12)
  OW1 0.0468(15) 0.0506(14) 0.0431(15) 0.0230(12) 0.0182(12) 0.0274(11)
  N1 0.0369(15) 0.0365(15) 0.0334(14) 0.0168(13) 0.0071(12) 0.0165(11)
  N2 0.0447(17) 0.0443(16) 0.0333(15) 0.0219(14) 0.0089(13) 0.0180(12)
  C1 0.040(2) 0.049(2) 0.042(2) 0.0208(18) 0.0087(17) 0.0205(16)
  C2 0.067(3) 0.062(2) 0.033(2) 0.028(2) 0.009(2) 0.0195(19)
  C3 0.067(3) 0.048(2) 0.041(2) 0.027(2) 0.022(2) 0.0139(17)
  C4 0.043(2) 0.0367(18) 0.044(2) 0.0171(17) 0.0149(17) 0.0164(15)
  C5 0.064(3) 0.048(2) 0.061(3) 0.032(2) 0.028(2) 0.0196(19)
  C6 0.060(3) 0.060(2) 0.069(3) 0.042(2) 0.019(2) 0.031(2)
  C7 0.046(2) 0.049(2) 0.054(2) 0.0264(18) 0.0133(18) 0.0249(17)
  C8 0.061(3) 0.078(3) 0.069(3) 0.047(2) 0.012(2) 0.040(2)
  C9 0.069(3) 0.079(3) 0.047(2) 0.040(2) 0.005(2) 0.031(2)
  C10 0.064(3) 0.058(2) 0.041(2) 0.034(2) 0.016(2) 0.0215(18)
  C11 0.0364(19) 0.0316(17) 0.0452(19) 0.0164(16) 0.0111(15) 0.0193(14)
  C12 0.0352(19) 0.0290(17) 0.0379(18) 0.0112(15) 0.0082(15) 0.0151(14)
  C13 0.0315(19) 0.0435(19) 0.0360(18) 0.0192(17) 0.0050(15) 0.0220(15)
  C14 0.0286(18) 0.0311(17) 0.0295(16) 0.0135(15) 0.0065(14) 0.0133(13)
  C15 0.043(2) 0.0347(19) 0.0319(18) 0.0124(18) 0.0139(16) 0.0054(15)
  C16 0.043(2) 0.045(2) 0.0400(19) 0.0197(18) 0.0248(18) 0.0180(16)
  C17 0.035(2) 0.0361(18) 0.0348(18) 0.0159(16) 0.0076(16) 0.0122(14)
  C18 0.0261(17) 0.0317(16) 0.0289(16) 0.0130(14) 0.0039(13) 0.0117(13)
  C19 0.0297(19) 0.0411(19) 0.0365(19) 0.0212(16) 0.0118(15) 0.0150(14)
  C20 0.0353(19) 0.0408(19) 0.0278(18) 0.0174(16) 0.0114(15) 0.0132(14)
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 O3 . 2.013(2) yes
  Co O1 . 2.044(2) yes
  Co OW1 . 2.061(2) yes
  Co N1 . 2.102(2) yes
  Co N2 . 2.142(2) yes
  O1 C13 . 1.261(3) ?
  O2 C13 . 1.251(3) ?
  O3 C17 . 1.275(3) ?
  O4 C17 . 1.256(3) ?
  OW1 HW1 . 0.93(3) ?
  OW1 HW2 . 0.89(4) ?
  N1 C1 . 1.332(3) ?
  N1 C12 . 1.352(3) ?
  N2 C10 . 1.325(3) ?
  N2 C11 . 1.360(3) ?
  C1 C2 . 1.391(4) ?
  C1 HC1 . 0.98(3) ?
  C2 C3 . 1.361(4) ?
  C2 HC2 . 0.85(2) ?
  C3 C4 . 1.396(4) ?
  C3 HC3 . 0.92(2) ?
  C4 C12 . 1.405(3) ?
  C4 C5 . 1.429(4) ?
  C5 C6 . 1.336(4) ?
  C5 HC5 . 0.96(3) ?
  C6 C7 . 1.429(4) ?
  C6 HC6 . 0.95(3) ?
  C7 C11 . 1.399(4) ?
  C7 C8 . 1.404(4) ?
  C8 C9 . 1.356(5) ?
  C8 HC8 . 0.89(3) ?
  C9 C10 . 1.388(4) ?
  C9 HC9 . 0.95(3) ?
  C10 HC10 . 0.90(2) ?
  C11 C12 . 1.436(4) ?
  C13 C14 . 1.501(3) ?
  C14 C15 . 1.374(4) ?
  C14 C16 . 1.388(3) ?
  C15 C16 2_787 1.377(4) ?
  C15 HC15 . 0.98(2) ?
  C16 C15 2_787 1.377(4) ?
  C16 HC16 . 0.92(2) ?
  C17 C18 . 1.493(4) ?
  C18 C20 2_576 1.383(3) ?
  C18 C19 . 1.391(3) ?
  C19 C20 . 1.380(4) ?
  C19 HC19 . 0.95(2) ?
  C20 C18 2_576 1.383(3) ?
  C20 HC20 . 0.95(2) ?
_cod_database_code 2012709