#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100280.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_2100280
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  464
_journal_page_last  472
_chemical_formula_moiety  'C4 H4 N2 O3, 2 H2 O'
_chemical_formula_sum  'C4 H8 N2 O5'
_chemical_formula_weight  164.12
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P m n b'
_symmetry_space_group_name_Hall  '-P 2bc 2a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y+1/2, z+1/2'
  'x+1/2, -y, -z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, y-1/2, -z-1/2'
  '-x-1/2, y, z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  6.1624(15)
_cell_length_b  12.757(3)
_cell_length_c  8.878(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  697.9(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  219(2)
_exptl_crystal_density_diffrn  1.562
_diffrn_ambient_temperature  219(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
  O1 0.2500 0.55238(17) 0.4767(2) 0.0399(7) Uani d S 1 . . O
  O2 0.2500 0.44185(16) 0.9583(2) 0.0368(7) Uani d S 1 . . O
  O3 0.2500 0.79041(16) 0.8872(3) 0.0507(9) Uani d S 1 . . O
  O4 0.2500 0.88667(19) 0.2402(3) 0.0436(8) Uani d S 1 . . O
  H1O 0.2500 0.916(4) 0.323(6) 0.052 Uiso d S 1 . . H
  H2O 0.2500 0.932(4) 0.165(5) 0.052 Uiso d S 1 . . H
  O5 0.2500 0.6725(2) 0.2153(3) 0.0531(10) Uani d S 1 . . O
  H3O 0.2500 0.732(5) 0.222(6) 0.064 Uiso d S 1 . . H
  H4O 0.2500 0.650(4) 0.298(6) 0.064 Uiso d S 1 . . H
  N1 0.2500 0.49897(18) 0.7173(3) 0.0268(6) Uani d S 1 . . N
  H1N 0.2500 0.438(3) 0.689(4) 0.032 Uiso d S 1 . . H
  N2 0.2500 0.61709(18) 0.9195(3) 0.0257(6) Uani d S 1 . . N
  H2N 0.2500 0.628(3) 1.018(5) 0.031 Uiso d S 1 . . H
  C1 0.2500 0.5748(2) 0.6099(3) 0.0239(7) Uani d S 1 . . C
  C2 0.2500 0.5154(2) 0.8712(3) 0.0238(7) Uani d S 1 . . C
  C3 0.2500 0.7041(2) 0.8296(3) 0.0275(7) Uani d S 1 . . C
  C4 0.2500 0.6872(2) 0.6627(3) 0.0251(7) Uani d S 1 . . C
  H1 0.128(4) 0.7142(18) 0.622(3) 0.030 Uiso d . 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
  O1 0.084(2) 0.0219(11) 0.0135(10) 0.000 0.000 -0.0001(8)
  O2 0.0775(19) 0.0152(10) 0.0177(10) 0.000 0.000 0.0043(8)
  O3 0.118(3) 0.0121(10) 0.0225(11) 0.000 0.000 -0.0019(8)
  O4 0.091(2) 0.0205(11) 0.0197(11) 0.000 0.000 -0.0021(9)
  O5 0.121(3) 0.0229(11) 0.0155(11) 0.000 0.000 0.0010(9)
  N1 0.0550(18) 0.0086(10) 0.0167(12) 0.000 0.000 -0.0011(8)
  N2 0.0510(17) 0.0133(11) 0.0127(11) 0.000 0.000 -0.0003(9)
  C1 0.0419(18) 0.0135(12) 0.0164(13) 0.000 0.000 0.0012(10)
  C2 0.0416(18) 0.0131(12) 0.0166(13) 0.000 0.000 -0.0003(10)
  C3 0.051(2) 0.0122(12) 0.0192(13) 0.000 0.000 0.0012(10)
  C4 0.046(2) 0.0122(12) 0.0167(13) 0.000 0.000 0.0023(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
  O1 C1 . 1.217(4) ?
  O2 C2 . 1.217(3) ?
  O3 C3 . 1.214(3) ?
  O4 H1O . 0.83(5) ?
  O4 H2O . 0.89(5) ?
  O5 H3O . 0.76(6) ?
  O5 H4O . 0.79(6) ?
  N1 H1N . 0.82(4) ?
  N1 C1 . 1.359(3) ?
  N1 C2 . 1.382(4) ?
  N2 H2N . 0.88(4) ?
  N2 C2 . 1.366(3) ?
  N2 C3 . 1.367(3) ?
  C1 C4 . 1.509(4) ?
  C3 C4 . 1.498(4) ?
  C4 H1 . 0.90(3) ?
_cod_database_code 2100280