#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100271.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_2100271
_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  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  6.1130(8)
_cell_length_b  12.7149(16)
_cell_length_c  8.8564(11)
_cell_angle_alpha  90.00
_cell_angle_beta  93.437(2)
_cell_angle_gamma  90.00
_cell_volume  687.14(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.586
_diffrn_ambient_temperature  150(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 0.2458(3) 0.55201(11) 0.47617(15) 0.0247(4) Uani d . 1 . . O
  O2 0.2348(3) 0.44163(11) 0.95867(15) 0.0236(4) Uani d . 1 . . O
  O3 0.2937(3) 0.79015(11) 0.88781(17) 0.0285(4) Uani d . 1 . . O
  O4 0.2305(4) 0.88662(12) 0.23946(18) 0.0278(4) Uani d . 1 . . O
  H1O 0.250(5) 0.916(2) 0.320(3) 0.033 Uiso d . 1 . . H
  H2O 0.238(5) 0.929(2) 0.170(3) 0.033 Uiso d . 1 . . H
  O5 0.2812(4) 0.67297(13) 0.21710(18) 0.0310(4) Uani d . 1 . . O
  H3O 0.256(6) 0.733(3) 0.227(3) 0.037 Uiso d . 1 . . H
  H4O 0.266(5) 0.648(2) 0.300(4) 0.037 Uiso d . 1 . . H
  N1 0.2353(3) 0.49880(13) 0.71740(18) 0.0167(4) Uani d . 1 . . N
  H1N 0.234(5) 0.437(2) 0.690(3) 0.020 Uiso d . 1 . . H
  N2 0.2549(3) 0.61716(12) 0.92001(18) 0.0161(4) Uani d . 1 . . N
  H2N 0.260(5) 0.6291(19) 1.014(3) 0.019 Uiso d . 1 . . H
  C1 0.2440(4) 0.57482(15) 0.6094(2) 0.0157(4) Uani d . 1 . . C
  C2 0.2408(4) 0.51528(14) 0.8709(2) 0.0157(4) Uani d . 1 . . C
  C3 0.2682(4) 0.70428(15) 0.8303(2) 0.0167(4) Uani d . 1 . . C
  C4 0.2468(4) 0.68739(14) 0.6622(2) 0.0166(4) Uani d . 1 . . C
  H4A 0.3700 0.7238 0.6167 0.020 Uiso calc R 1 . . H
  H4B 0.1097 0.7215 0.6223 0.020 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
  O1 0.0445(11) 0.0176(7) 0.0121(6) 0.0012(8) 0.0034(7) -0.0008(5)
  O2 0.0422(10) 0.0136(7) 0.0151(7) 0.0007(7) 0.0020(7) 0.0032(5)
  O3 0.0556(12) 0.0113(7) 0.0181(7) -0.0019(8) -0.0027(8) -0.0009(5)
  O4 0.0529(12) 0.0151(7) 0.0153(7) -0.0038(8) 0.0023(8) -0.0017(6)
  O5 0.0626(13) 0.0177(7) 0.0133(7) 0.0002(9) 0.0072(8) 0.0008(6)
  N1 0.0279(10) 0.0066(7) 0.0156(8) 0.0008(7) -0.0001(7) -0.0007(6)
  N2 0.0265(10) 0.0122(7) 0.0097(7) 0.0006(7) 0.0018(7) -0.0015(6)
  C1 0.0199(11) 0.0123(8) 0.0151(9) 0.0022(8) 0.0019(8) 0.0006(7)
  C2 0.0202(11) 0.0121(8) 0.0147(9) 0.0012(8) 0.0005(8) -0.0010(7)
  C3 0.0208(12) 0.0113(8) 0.0179(9) 0.0006(8) -0.0001(8) 0.0009(7)
  C4 0.0272(12) 0.0091(8) 0.0133(9) -0.0003(8) -0.0004(8) 0.0021(6)
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 . 1.216(2) ?
  O2 C2 . 1.219(2) ?
  O3 C3 . 1.211(2) ?
  O4 H1O . 0.81(3) ?
  O4 H2O . 0.83(3) ?
  O5 H3O . 0.79(3) ?
  O5 H4O . 0.81(3) ?
  N1 H1N . 0.82(3) ?
  N1 C1 . 1.363(2) ?
  N1 C2 . 1.374(2) ?
  N2 H2N . 0.85(3) ?
  N2 C2 . 1.367(2) ?
  N2 C3 . 1.369(2) ?
  C1 C4 . 1.505(3) ?
  C3 C4 . 1.502(3) ?
  C4 H4A . 0.9900 ?
  C4 H4B . 0.9900 ?