data_2202372
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m841
_journal_page_last  m842
_publ_section_title
;
 Tetraaqua-1,2,4,5-benzenetetracarboxylato(pyrazine)dicobalt(II) dihydrate
;
loop_
_publ_author_name
  'Yang, Shi-Yao'
  'Long, La-Sheng'
  'Huang, Rong-Bin'
  'Zheng, Lan-Sun'
  'Ng, Seik Weng'
_chemical_formula_moiety  '(C10 H2 O8), (C4 H4 N2), 6(H2 O), 2Co'
_chemical_formula_sum  'C14 H18 Co2 N2 O14'
_chemical_formula_iupac  '[Co2 (C10 H2 O8) (C4 H4 N2) (H2 O)4] 2H2 O'
_chemical_formula_weight  556.16
_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  7.2342(4)
_cell_length_b  8.0693(5)
_cell_length_c  9.3975(6)
_cell_angle_alpha  96.1140(10)
_cell_angle_beta  102.3500(10)
_cell_angle_gamma  116.0530(10)
_cell_volume  468.71(5)
_cell_formula_units_Z  1
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.970
_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 0.59863(6) 0.81673(5) 0.67725(4) 0.01660(10)
  Uani d . 1 . . Co
  O1 0.6569(3) 0.5746(3) 0.6870(2) 0.0210(4) Uani d . 1 . . O
  O2 0.8620(3) 0.8419(3) 0.8516(2) 0.0219(4) Uani d . 1 . . O
  O3 0.5967(3) 0.2952(3) 1.1917(2) 0.0223(4) Uani d . 1 . . O
  O4 0.9069(3) 0.3398(3) 1.3400(2) 0.0320(5) Uani d . 1 . . O
  N1 0.8300(4) 0.9316(3) 0.5603(3) 0.0210(5) Uani d . 1 . . N
  O1w 0.3430(3) 0.7086(3) 0.4829(2) 0.0214(4) Uani d D 1 . . O
  O2w 0.5962(4) 1.0663(3) 0.7297(3) 0.0293(5) Uani d D 1 . . O
  O3w 1.3414(4) 1.1001(4) 0.8937(3) 0.0429(6) Uani d D 1 . . O
  C1 0.8078(4) 0.6723(4) 0.8059(3) 0.0158(5) Uani d . 1 . . C
  C2 0.9101(4) 0.5805(4) 0.9022(3) 0.0163(5) Uani d . 1 . . C
  C3 0.8154(4) 0.5053(4) 1.0089(3) 0.0192(6) Uani d . 1 . . C
  C4 0.9025(4) 0.4239(4) 1.1074(3) 0.0167(5) Uani d . 1 . . C
  C5 0.7962(4) 0.3456(4) 1.2231(3) 0.0189(6) Uani d . 1 . . C
  C6 0.9991(5) 1.1008(4) 0.6194(3) 0.0255(6) Uani d . 1 . . C
  C7 0.8319(5) 0.8298(4) 0.4400(3) 0.0259(7) Uani d . 1 . . C
  H1w1 0.232(3) 0.683(4) 0.512(3) 0.030(10)
  Uiso d D 1 . . H
  H1w2 0.297(6) 0.596(2) 0.438(4) 0.050(10)
  Uiso d D 1 . . H
  H2w1 0.510(5) 1.084(6) 0.770(4) 0.07(2) Uiso d D 1 . . H
  H2w2 0.624(6) 1.144(5) 0.674(4) 0.070(10)
  Uiso d D 1 . . H
  H3w1 1.218(3) 1.023(5) 0.897(5) 0.060(10)
  Uiso d D 1 . . H
  H3w2 1.424(5) 1.160(5) 0.980(2) 0.050(10)
  Uiso d D 1 . . H
  H3 0.6907 0.5092 1.0150 0.023 Uiso calc R 1 . . H
  H6 1.0034 1.1752 0.7041 0.031 Uiso calc R 1 . . H
  H7 0.7166 0.7096 0.3955 0.031 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 0.0166(2) 0.0233(2) 0.0167(2) 0.0122(2) 0.0091(2) 0.0098(2)
  O1 0.0200(10)
  0.0240(10)
  0.0210(10)
  0.0130(10)
  0.0040(10)
  0.0050(10)
  O2 0.0250(10)
  0.0220(10)
  0.0200(10)
  0.0130(10)
  0.0040(10)
  0.0050(10)
  O3 0.0170(10)
  0.0380(10)
  0.0220(10)
  0.0160(10)
  0.0130(10)
  0.0170(10)
  O4 0.0250(10)
  0.059(2) 0.0230(10)
  0.0230(10)
  0.0140(10)
  0.0240(10)
  N1 0.0200(10)
  0.0280(10)
  0.0200(10)
  0.0130(10)
  0.0110(10)
  0.0120(10)
  O1w 0.0210(10)
  0.0260(10)
  0.0190(10)
  0.0110(10)
  0.0070(10)
  0.0060(10)
  O2w 0.0430(10)
  0.0290(10)
  0.0330(10)
  0.0240(10)
  0.0220(10)
  0.0160(10)
  O3w 0.035(2) 0.059(2) 0.0270(10)
  0.0180(10)
  0.0110(10)
  -0.0010(10)
  C1 0.0140(10)
  0.0230(10)
  0.0170(10)
  0.0100(10)
  0.0110(10)
  0.0100(10)
  C2 0.0180(10)
  0.0200(10)
  0.0150(10)
  0.0110(10)
  0.0060(10)
  0.0050(10)
  C3 0.0170(10)
  0.026(2) 0.021(2) 0.0140(10)
  0.0090(10)
  0.0080(10)
  C4 0.0160(10)
  0.0200(10)
  0.0170(10)
  0.0090(10)
  0.0090(10)
  0.0070(10)
  C5 0.0220(10)
  0.0230(10)
  0.020(2) 0.0140(10)
  0.0120(10)
  0.0100(10)
  C6 0.024(2) 0.030(2) 0.024(2) 0.0120(10)
  0.0110(10)
  0.0060(10)
  C7 0.023(2) 0.026(2) 0.026(2) 0.0070(10)
  0.0120(10)
  0.0080(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 . 2.179(2) yes
  Co1 O2 . 2.147(2) yes
  Co1 O3 2_667 2.047(2) yes
  Co1 O1w . 2.077(2) yes
  Co1 O2w . 2.030(2) yes
  Co1 N1 . 2.123(2) yes
  O1 C1 . 1.264(3) no
  O2 C1 . 1.242(3) no
  O3 C5 . 1.270(3) no
  O4 C5 . 1.233(3) no
  N1 C6 . 1.323(4) no
  N1 C7 . 1.332(4) no
  C1 C2 . 1.500(3) no
  C2 C3 . 1.379(3) no
  C2 C4 2_767 1.393(4) no
  C3 C4 . 1.389(4) no
  C4 C2 2_767 1.393(4) no
  C4 C5 . 1.500(3) no
  C6 C7 2_776 1.370(4) no
  C7 C6 2_776 1.370(4) no
  O1w H1w1 . 0.850(10)
  no
  O1w H1w2 . 0.840(10)
  no
  O2w H2w1 . 0.850(10)
  no
  O2w H2w2 . 0.840(10)
  no
  O3w H3w1 . 0.850(10)
  no
  O3w H3w2 . 0.840(10)
  no
  C3 H3 . 0.93 no
  C6 H6 . 0.93 no
  C7 H7 . 0.93 no