data_2202383
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m961
_journal_page_last  m963
_publ_section_title
;
catena-Poly[[[tetraaquacobalt(II)]-\m-pyrazine] phthalate]
;
loop_
_publ_author_name
  'Yang, Shi-Yao'
  'Long, La-Sheng'
  'Huang, Rong-Bin'
  'Zheng, Lan-Sun'
  'Ng, Seik Weng'
_chemical_formula_moiety  'C4 H12 Co N2 O4 2+, C8 H4 O4 2-'
_chemical_formula_sum  'C12 H16 Co N2 O8'
_chemical_formula_iupac  '[Co (C4 H4 N2) (H2 O)4] (C8 H4 O4)'
_chemical_formula_weight  375.20
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'I m m m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  'x, -y, -z'
  '-x, y, -z'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, -y+1/2, z+1/2'
  'x+1/2, -y+1/2, -z+1/2'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, y, -z'
  '-x, y, z'
  'x, -y, z'
  '-x+1/2, -y+1/2, -z+1/2'
  'x+1/2, y+1/2, -z+1/2'
  '-x+1/2, y+1/2, z+1/2'
  'x+1/2, -y+1/2, z+1/2'
_cell_length_a  7.1791(5)
_cell_length_b  9.4033(6)
_cell_length_c  10.2886(7)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  694.55(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.794
_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 0.5000 0.5000 0.5000 0.0180(10)
  Uani d S 1 . . Co
  O1w 0.5000 0.6520(10)
  0.6442(9) 0.035(2) Uani d S 1 . . O
  O1 0.216(2) 0.6180(10)
  0.8260(10)
  0.038(3) Uani d P 0.50 . . O
  N1 0.193(2) 0.5000 0.5000 0.026(3) Uani d S 1 . . N
  C1 0.0000 0.5000 0.9321(5) 0.043(5) Uani d SD 1 . . C
  C2 -0.1660(10)
  0.5000 0.8598(7) 0.046(4) Uani d SD 1 . . C
  C3 -0.336(2) 0.5000 0.9316(5) 0.052(9) Uani d SPD 0.50 . . C
  C4 0.095(2) 0.3810(10)
  0.5000 0.033(3) Uani d S 1 . . C
  H1w 0.4014 0.6486 0.6844 0.042 Uiso calc R 1 . . H
  H2 -0.1648 0.5000 0.7694 0.056 Uiso calc SPR 0.50 . . H
  H3 -0.4491 0.5000 0.8872 0.062 Uiso calc SPR 0.50 . . H
  H4 0.1580 0.2947 0.5000 0.040 Uiso calc SR 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 0.013(2) 0.020(2) 0.022(2) 0.000 0.000 0.000
  O1w 0.037(5) 0.034(5) 0.033(5) 0.000 0.000 -0.007(4)
  O1 0.027(7) 0.036(7) 0.051(8) 0.003(5) 0.021(6) -0.001(6)
  N1 0.016(6) 0.032(7) 0.030(7) 0.000 0.000 0.000
  C1 0.08(2) 0.018(8) 0.030(10)
  0.000 0.000 0.000
  C2 0.070(10)
  0.035(7) 0.032(7) 0.000 -0.018(7) 0.000
  C3 0.08(2) 0.04(2) 0.04(2) 0.000 -0.01(2) 0.000
  C4 0.027(7) 0.022(6) 0.052(8) 0.001(5) 0.000 0.000
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 O1w . 2.062(9) yes
  Co1 O1w 2_665 2.062(9) no
  Co1 O1w 9_666 2.062(9) no
  Co1 O1w 10_556 2.062(9) no
  Co1 N1 . 2.200(10)
  yes
  Co1 N1 9_666 2.200(10)
  no
  O1 C2 2_565 1.210(10)
  no
  N1 C4 . 1.320(10)
  no
  N1 C4 3_566 1.320(10)
  no
  C1 C1 9_567 1.400(10)
  no
  C1 C2 2_565 1.404(9) no
  C1 C2 . 1.404(9) no
  C2 C3 . 1.430(10)
  no
  C3 C3 10_557 1.410(10)
  no
  C4 C4 11 1.37(3) no
  O1w H1w . 0.82 no
  C2 H2 . 0.93 no
  C3 H3 . 0.93 no
  C4 H4 . 0.93 no