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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100274.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_2100274
_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  6.1313(12)
_cell_length_b  12.703(2)
_cell_length_c  8.8456(17)
_cell_angle_alpha  90.00
_cell_angle_beta  92.187(4)
_cell_angle_gamma  90.00
_cell_volume  688.5(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  200(2)
_exptl_crystal_density_diffrn  1.583
_diffrn_ambient_temperature  200(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 0.2471(6) 0.55228(17) 0.4762(2) 0.0314(6) Uani d . 1 . . O
  O2 0.2414(5) 0.44196(16) 0.9585(2) 0.0296(6) Uani d . 1 . . O
  O3 0.2771(6) 0.79017(17) 0.8872(3) 0.0385(7) Uani d . 1 . . O
  O4 0.2382(6) 0.88663(18) 0.2402(3) 0.0346(7) Uani d . 1 . . O
  H1O 0.256(9) 0.921(3) 0.322(5) 0.042 Uiso d . 1 . . H
  H2O 0.249(9) 0.930(3) 0.175(5) 0.042 Uiso d . 1 . . H
  O5 0.2702(7) 0.6728(2) 0.2160(3) 0.0415(8) Uani d . 1 . . O
  H3O 0.246(9) 0.733(4) 0.225(5) 0.050 Uiso d . 1 . . H
  H4O 0.245(9) 0.645(4) 0.293(5) 0.050 Uiso d . 1 . . H
  N1 0.2413(6) 0.49912(18) 0.7177(3) 0.0206(6) Uani d . 1 . . N
  H1N 0.243(7) 0.439(3) 0.689(4) 0.025 Uiso d . 1 . . H
  N2 0.2537(5) 0.61703(18) 0.9196(3) 0.0193(5) Uani d . 1 . . N
  H2N 0.255(7) 0.630(3) 1.013(4) 0.023 Uiso d . 1 . . H
  C1 0.2456(6) 0.5748(2) 0.6096(3) 0.0177(6) Uani d . 1 . . C
  C2 0.2444(6) 0.5154(2) 0.8710(3) 0.0179(6) Uani d . 1 . . C
  C3 0.2612(6) 0.7044(2) 0.8301(3) 0.0202(6) Uani d . 1 . . C
  C4 0.2485(6) 0.6873(2) 0.6626(3) 0.0190(6) Uani d . 1 . . C
  H4A 0.3748 0.7230 0.6185 0.023 Uiso calc R 1 . . H
  H4B 0.1148 0.7223 0.6212 0.023 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 0.0622(18) 0.0206(11) 0.0116(10) 0.0009(13) 0.0049(13) -0.0011(8)
  O2 0.0586(17) 0.0145(10) 0.0156(10) 0.0024(12) 0.0010(13) 0.0043(8)
  O3 0.082(2) 0.0126(10) 0.0204(11) -0.0023(14) -0.0025(15) -0.0021(9)
  O4 0.069(2) 0.0170(11) 0.0177(11) -0.0053(14) 0.0011(15) -0.0022(9)
  O5 0.091(3) 0.0211(12) 0.0130(11) -0.0004(17) 0.0104(16) 0.0018(9)
  N1 0.0391(17) 0.0070(10) 0.0156(11) 0.0002(12) -0.0006(13) -0.0019(8)
  N2 0.0328(16) 0.0137(11) 0.0113(11) 0.0024(12) 0.0003(12) -0.0027(9)
  C1 0.0237(17) 0.0126(12) 0.0170(13) 0.0049(13) 0.0017(14) 0.0000(10)
  C2 0.0250(17) 0.0143(12) 0.0142(12) -0.0008(13) -0.0011(14) -0.0025(10)
  C3 0.0281(18) 0.0132(12) 0.0193(13) -0.0003(14) 0.0017(14) -0.0005(10)
  C4 0.0337(19) 0.0085(11) 0.0144(13) -0.0024(14) -0.0060(15) 0.0024(9)
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 . 1.215(3) ?
  O2 C2 . 1.212(3) ?
  O3 C3 . 1.203(4) ?
  O4 H1O . 0.85(5) ?
  O4 H2O . 0.80(5) ?
  O5 H3O . 0.78(5) ?
  O5 H4O . 0.79(5) ?
  N1 C1 . 1.357(4) ?
  N1 C2 . 1.371(4) ?
  N1 H1N . 0.80(4) ?
  N2 C2 . 1.362(3) ?
  N2 C3 . 1.365(4) ?
  N2 H2N . 0.85(4) ?
  C1 C4 . 1.504(4) ?
  C3 C4 . 1.497(4) ?
  C4 H4A . 0.9900 ?
  C4 H4B . 0.9900 ?