#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2004849.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_2004849
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1125
_journal_page_last     1127
_publ_section_title
;
Redetermination of a Copper(II) Complex of Violuric Acid
;
_chemical_formula_iupac     '[Cu1 (C4 H2 N3 O4)2 (H2 O1)2], 2H2 O1'
_chemical_formula_moiety     'Cu(II) [(C4 H2 N3 O4)2 (H2 O)2], 2H2 O'
_chemical_formula_sum            'C8 H12 Cu N6 O12'
_[local]_cod_chemical_formula_sum_orig 'C8 H12 N6 O12 Cu1'
_chemical_formula_weight     447.76
_symmetry_cell_setting    'triclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     5.177(2)
_cell_length_b     6.4100(10)
_cell_length_c     11.862(2)
_cell_angle_alpha     82.05(2)
_cell_angle_beta     79.38(2)
_cell_angle_gamma     76.88(2)
_cell_volume     374.9(2)
_cell_formula_units_z     1
_exptl_crystal_density_diffrn     1.983
_exptl_crystal_density_meas    'none'
_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
Cu(1) 1
       -01 0 2.04(5)
O(1)  .7192(6) -0.7733(5)  -.0889(3) 3.0(2)
O(2) 1.6684(7)
              -01.2854(6) -0.4780(3) 3.4(2)
O(3)  .8669(8) -0.8636(6) -0.3739(4) 4.5(3)
O(4)  .9683(7)
              -01.5267(6) -0.2586(3) 3.1(2)
O(5)  .7773(6)
              -01.3368(5)  -.0556(3) 2.8(2)
O(6) 1.3050(6) -0.9717(5) -0.1501(3) 2.9(2)
N(1) 1.4844(7)
              -01.1286(6) -0.3142(3) 2.5(2)
N(3) 1.3219(8)
              -01.4063(6) -0.3640(3) 2.8(3)
N(5)  .9536(7)
              -01.2262(6)  -.0886(3) 2.2(2)
C(2) 1.5040(10)
             -01.2725(8) -0.3897(4) 2.6(3)
C(4) 1.1250(10)
             -01.4044(7) -0.2684(4) 2.3(3)
C(5) 1.1225(9)
              -01.2561(7) -0.1874(4) 2.1(3)
C(6) 1.3072(8)
              -01.1091(7) -0.2130(4) 2.1(3)
H(1) 1.6112
           -01.0410 -0.3284 2.9
H(3) 1.3213
           -01.4988 -0.4162 3.2
H(11)  .5610 -0.7412 -0.0472 3.6
H(12)  .6808 -0.6924 -0.1681 3.8
H(31)  .8800 -0.7619 -0.3278 5.3
H(32) 1.0186 -0.8375 -0.4381 5.3
_cod_database_code 2004849