#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012990.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_2012990
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m487
_journal_page_last  m489
_publ_section_title
;
Polymeric diaqua-\m~2~-2,2'-bipyrimidinyl-\k^4^N^1^,N^1'^:N^3^,N^3'^)-di-
\m~3~-hydroxy-bis(\m~5~-benzene-1,3,5-tricarboxylato-
\k^5^O^1^:O^2^:O^3^:O^3^:O^5^)tetracobalt(II) dihydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Plater, M. John'
  'Foreman, Mark R. St J.'
  'Howie, R. Alan'
_chemical_formula_moiety  'C26 H18 Co4 N4 O16 , 2H2 O'
_chemical_formula_sum  'C26 H22 Co4 N4 O18'
_chemical_formula_structural
  '[Co4 (C9 H3 O6)2 (O H)2 (C8 H6 N4) (H2 O)2] , 2H2 O'
_chemical_formula_iupac
  '[Co4 (C9 H3 O6)2 (O H)2 (C8 H6 N4) (H2 O)2] , 2H2 O'
_chemical_formula_weight  914.20
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x-1/2, y-1/2, -z-1/2'
_cell_length_a  8.7476(4)
_cell_length_b  15.3691(6)
_cell_length_c  11.0972(4)
_cell_angle_alpha  90
_cell_angle_beta  97.7590(10)
_cell_angle_gamma  90
_cell_volume  1478.28(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  2.054
_diffrn_ambient_temperature  298(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 0.55941(2) 0.150246(11) 0.167454(16) 0.01587(5) Uani d . 1 . . Co
  Co2 0.673730(18) -0.001189(10) 0.000140(14) 0.01227(4) Uani d . 1 . . Co
  N1 1.13732(12) -0.08735(7) 0.01545(10) 0.01577(18) Uani d . 1 . . N
  N2 0.86730(12) -0.08583(7) 0.02143(10) 0.01615(18) Uani d . 1 . . N
  C1 1.00127(13) -0.04785(8) 0.00981(11) 0.01361(19) Uani d . 1 . . C
  C2 0.87065(16) -0.17165(9) 0.04411(13) 0.0213(2) Uani d . 1 . . C
  H2 0.7793 -0.2005 0.0528 0.026 Uiso calc R 1 . . H
  C3 1.00733(17) -0.21793(9) 0.05472(14) 0.0239(3) Uani d . 1 . . C
  H3 1.0098 -0.2772 0.0719 0.029 Uiso calc R 1 . . H
  C4 1.14030(16) -0.17313(9) 0.03887(13) 0.0212(2) Uani d . 1 . . C
  H4 1.2335 -0.2029 0.0445 0.025 Uiso calc R 1 . . H
  O1 0.70037(11) 0.02326(6) 0.18706(8) 0.01657(16) Uani d . 1 . . O
  O2 0.68609(15) -0.11419(6) 0.24870(10) 0.0276(2) Uani d . 1 . . O
  O3 0.93933(14) 0.23631(7) 0.64647(10) 0.0285(2) Uani d . 1 . . O
  O4 1.03370(19) 0.21724(9) 0.47397(13) 0.0460(4) Uani d . 1 . . O
  O5 0.55660(12) -0.10716(6) 0.70015(9) 0.02240(19) Uani d . 1 . . O
  O6 0.66246(15) 0.00226(7) 0.81350(9) 0.0280(2) Uani d . 1 . . O
  C5 0.74740(15) -0.00324(7) 0.39855(11) 0.0153(2) Uani d . 1 . . C
  C6 0.84010(15) 0.07040(8) 0.41948(11) 0.0181(2) Uani d . 1 . . C
  H6 0.8866 0.0938 0.3562 0.022 Uiso calc R 1 . . H
  C7 0.86411(15) 0.10940(8) 0.53350(12) 0.0178(2) Uani d . 1 . . C
  C8 0.79623(16) 0.07264(8) 0.62814(11) 0.0191(2) Uani d . 1 . . C
  H8 0.8092 0.0991 0.7042 0.023 Uiso calc R 1 . . H
  C9 0.70917(15) -0.00327(8) 0.61023(11) 0.0162(2) Uani d . 1 . . C
  C10 0.68487(14) -0.04152(8) 0.49490(11) 0.0164(2) Uani d . 1 . . C
  H10 0.6272 -0.0923 0.4825 0.020 Uiso calc R 1 . . H
  C11 0.70920(14) -0.03591(8) 0.27018(11) 0.0153(2) Uani d . 1 . . C
  C12 0.95342(17) 0.19299(9) 0.55149(13) 0.0213(2) Uani d . 1 . . C
  C13 0.63804(14) -0.03912(8) 0.71580(11) 0.0161(2) Uani d . 1 . . C
  O7 0.50202(10) 0.09200(6) 0.00670(8) 0.01381(15) Uani d . 1 . . O
  H7 0.482(3) 0.1219(15) -0.048(2) 0.034(6) Uiso d . 1 . . H
  O8 0.75843(14) 0.21665(7) 0.20882(13) 0.0305(3) Uani d D 1 . . O
  H8A 0.763(3) 0.2649(13) 0.210(2) 0.047(7) Uiso d D 1 . . H
  H8B 0.836(2) 0.1999(16) 0.223(2) 0.045(7) Uiso d D 1 . . H
  O9 1.0777(2) 0.18299(14) 0.24162(15) 0.0630(5) Uani d . 1 . . O
  H9A 1.0801 0.1901 0.3213 0.094 Uiso d R 1 . . H
  H9B 1.1684 0.2112 0.2177 0.094 Uiso d 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 0.02095(8) 0.01291(7) 0.01456(8) -0.00142(6) 0.00535(6) -0.00144(5)
  Co2 0.01208(7) 0.01388(8) 0.01122(8) 0.00002(5) 0.00294(5) -0.00125(5)
  N1 0.0148(4) 0.0151(4) 0.0180(5) 0.0018(3) 0.0040(4) 0.0009(4)
  N2 0.0153(4) 0.0136(4) 0.0204(5) 0.0000(3) 0.0055(4) 0.0008(4)
  C1 0.0141(5) 0.0123(4) 0.0149(5) 0.0005(4) 0.0033(4) -0.0001(4)
  C2 0.0229(6) 0.0152(5) 0.0271(6) -0.0018(4) 0.0080(5) 0.0016(5)
  C3 0.0283(6) 0.0148(5) 0.0300(7) 0.0025(5) 0.0091(5) 0.0045(5)
  C4 0.0211(6) 0.0170(5) 0.0262(6) 0.0054(4) 0.0054(5) 0.0037(5)
  O1 0.0240(4) 0.0153(4) 0.0105(4) 0.0009(3) 0.0025(3) 0.0010(3)
  O2 0.0492(7) 0.0147(4) 0.0185(5) -0.0004(4) 0.0023(4) -0.0011(3)
  O3 0.0445(6) 0.0200(5) 0.0219(5) -0.0128(4) 0.0073(4) -0.0043(4)
  O4 0.0679(9) 0.0319(6) 0.0460(8) -0.0274(6) 0.0364(7) -0.0143(6)
  O5 0.0319(5) 0.0166(4) 0.0209(5) -0.0068(4) 0.0118(4) -0.0015(3)
  O6 0.0389(6) 0.0349(6) 0.0116(4) -0.0147(5) 0.0078(4) -0.0048(4)
  C5 0.0200(5) 0.0152(5) 0.0110(5) -0.0003(4) 0.0024(4) 0.0004(4)
  C6 0.0232(6) 0.0176(5) 0.0139(5) -0.0039(4) 0.0041(4) 0.0017(4)
  C7 0.0238(6) 0.0146(5) 0.0152(5) -0.0052(4) 0.0036(4) 0.0003(4)
  C8 0.0270(6) 0.0177(5) 0.0129(5) -0.0061(5) 0.0042(4) -0.0019(4)
  C9 0.0219(5) 0.0158(5) 0.0114(5) -0.0033(4) 0.0038(4) 0.0008(4)
  C10 0.0221(5) 0.0144(5) 0.0129(5) -0.0032(4) 0.0030(4) 0.0002(4)
  C11 0.0197(5) 0.0149(5) 0.0113(5) 0.0010(4) 0.0024(4) -0.0001(4)
  C12 0.0273(6) 0.0154(5) 0.0218(6) -0.0060(4) 0.0051(5) -0.0009(4)
  C13 0.0193(5) 0.0171(5) 0.0124(5) -0.0003(4) 0.0044(4) 0.0017(4)
  O7 0.0161(4) 0.0123(3) 0.0131(4) 0.0007(3) 0.0023(3) 0.0016(3)
  O8 0.0261(5) 0.0140(4) 0.0490(7) -0.0011(4) -0.0039(5) -0.0007(4)
  O9 0.0551(10) 0.0957(14) 0.0376(8) 0.0082(10) 0.0045(7) -0.0060(9)
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 O7 . 1.9985(9) yes
  Co1 O5 3_656 2.0075(10) yes
  Co1 O8 . 2.0168(12) yes
  Co1 O3 2_454 2.0326(10) yes
  Co1 O1 . 2.3031(9) yes
  Co1 Co2 . 3.2196(2) yes
  Co1 Co2 3_655 3.4413(2) ?
  Co1 Co1 3_655 5.9312(4) ?
  Co2 O6 1_554 2.0609(10) yes
  Co2 O7 3_655 2.0702(9) yes
  Co2 O7 . 2.0838(9) yes
  Co2 O1 . 2.0899(9) yes
  Co2 N2 . 2.1230(11) yes
  Co2 N1 3_755 2.1658(11) yes
  Co2 Co2 3_655 3.0392(3) yes
  N1 C1 . 1.3299(15) ?
  N1 C4 . 1.3433(17) ?
  N2 C1 . 1.3310(15) ?
  N2 C2 . 1.3424(16) ?
  C1 C1 3_755 1.487(2) ?
  C2 C3 . 1.3825(19) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.383(2) ?
  C3 H3 . 0.9300 ?
  C4 H4 . 0.9300 ?
  O1 C11 . 1.2902(15) yes
  O2 C11 . 1.2379(15) yes
  O3 C12 . 1.2667(17) yes
  O4 C12 . 1.2391(18) yes
  O5 C13 . 1.2640(15) yes
  O6 C13 . 1.2502(16) yes
  C5 C6 . 1.3934(17) ?
  C5 C10 . 1.3951(17) ?
  C5 C11 . 1.5048(17) ?
  C6 C7 . 1.3902(18) ?
  C6 H6 . 0.9300 ?
  C7 C8 . 1.3940(17) ?
  C7 C12 . 1.5029(18) ?
  C8 C9 . 1.3927(17) ?
  C8 H8 . 0.9300 ?
  C9 C10 . 1.3983(17) ?
  C9 C13 . 1.5033(17) ?
  C10 H10 . 0.9300 ?
  O7 H7 . 0.76(2) ?
  O8 H8A . 0.74(2) ?
  O8 H8B . 0.72(2) ?
  O9 H9A . 0.8880 ?
  O9 H9B . 0.9723 ?