#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004870.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_2004870
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    'C52'
_journal_page_first     1124
_journal_page_last     1125
_publ_section_title
;
Diaquabis(5-isonitrosobarbiturato)cobalt(II) Dihydrate
;
_chemical_formula_iupac     '[Co1 (C4 H2 N3 O4)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety     'Co[(C4 H2 N3 O4)2 (H2 O)2], 2H2 O'
_chemical_formula_sum     'C4 H6 Co0.5 N3 O6'
_chemical_formula_weight     221.57
_symmetry_cell_setting    'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
'x,-y,1/2+z'
'-x,+y,-1/2-z'
_symmetry_space_group_name_H-M     'C 2/c'
_cell_length_a     25.234(3)
_cell_length_b     5.017(4)
_cell_length_c     12.588(5)
_cell_angle_alpha     90
_cell_angle_beta     108.83(2)
_cell_angle_gamma     90
_cell_volume     1508.0(10)
_cell_formula_units_z     8
_exptl_crystal_density_diffrn     1.951
_cell_measurement_temperature     296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Co(1)  .5 0 0 1.76(3)
O(1)  .4829(2) -0.2482(9) -0.1349(4) 2.5(2)
O(2)  .75450(10)
               -0.3628(8)  .1748(3) 2.50(10)
O(3)  .8683(2)  .1874(9)  .7301(3) 2.6(2)
O(4)  .67950(10)
                .3283(7)  -.0560(3) 2.30(10)
O(5)  .56450(10)
                .3725(8) -0.1108(3) 2.50(10)
O(6)  .56840(10)
               -0.2283(7)  .0906(3) 2.00(10)
N(1)  .6615(2) -0.2854(9)  .1352(4) 1.8(2)
N(3)  .71520(10)
                -.0180(10)
                          .0596(3) 1.90(10)
N(5)  .5675(2)  .1777(9)  -.0452(3) 1.70(10)
C(2)  .7132(2) -0.2320(10)
                          .1271(4) 1.8(2)
C(4)  .6706(2)  .1400(10)
                         -.0019(4) 1.7(2)
C(5)  .6170(2)  .0621(9)  .0066(4) 1.5(2)
C(6)  .6128(2) -0.1570(10)
                          .0775(4) 1.6(2)
H(1)  .658(2) -0.400(10)
                        .177(4) 2.0(10)
H(3)  .748(2)  .030(10)
                       .060(4) 2.0(10)
H(11)  .499(3) -0.36(2) -0.150(6) 6(2)
H(12)  .450(3) -0.25(2) -0.187(7) 7(2)
H(31)  .869(2)  .090(10)
                        .673(5) 3(2)
H(32)  .840(2)  .250(10)
                        .711(4) 2.0(10)