#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100272.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_2100272
_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  6.1270(5)
_cell_length_b  12.7253(11)
_cell_length_c  8.8633(8)
_cell_angle_alpha  90.00
_cell_angle_beta  93.0680(16)
_cell_angle_gamma  90.00
_cell_volume  690.06(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  170(2)
_exptl_crystal_density_diffrn  1.580
_diffrn_ambient_temperature  170(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 0.2463(2) 0.55219(7) 0.47617(10) 0.0294(3) Uani d . 1 . . O
  O2 0.2370(2) 0.44173(7) 0.95858(10) 0.0278(3) Uani d . 1 . . O
  O3 0.2884(2) 0.79034(7) 0.88770(11) 0.0345(3) Uani d . 1 . . O
  O4 0.2331(2) 0.88653(8) 0.23976(12) 0.0328(3) Uani d . 1 . . O
  H1O 0.245(3) 0.9170(16) 0.322(2) 0.039 Uiso d . 1 . . H
  H2O 0.241(4) 0.9287(16) 0.171(2) 0.039 Uiso d . 1 . . H
  O5 0.2775(3) 0.67297(9) 0.21689(11) 0.0368(3) Uani d . 1 . . O
  H3O 0.257(4) 0.7371(19) 0.227(2) 0.044 Uiso d . 1 . . H
  H4O 0.259(4) 0.6454(17) 0.299(2) 0.044 Uiso d . 1 . . H
  N1 0.2376(2) 0.49868(8) 0.71735(11) 0.0202(2) Uani d . 1 . . N
  H1N 0.232(3) 0.4357(14) 0.6897(18) 0.024 Uiso d . 1 . . H
  N2 0.2547(2) 0.61732(8) 0.91989(11) 0.0192(2) Uani d . 1 . . N
  H2N 0.257(3) 0.6293(13) 1.015(2) 0.023 Uiso d . 1 . . H
  C1 0.2447(2) 0.57488(9) 0.60978(13) 0.0190(3) Uani d . 1 . . C
  C2 0.2423(2) 0.51518(9) 0.87116(14) 0.0188(3) Uani d . 1 . . C
  C3 0.2661(2) 0.70408(9) 0.83007(14) 0.0203(3) Uani d . 1 . . C
  C4 0.2473(2) 0.68715(9) 0.66209(13) 0.0195(3) Uani d . 1 . . C
  H4A 0.1114 0.7215 0.6217 0.023 Uiso calc R 1 . . H
  H4B 0.3714 0.7233 0.6171 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 0.0541(7) 0.0204(5) 0.0138(4) 0.0012(5) 0.0027(5) -0.0005(3)
  O2 0.0511(7) 0.0159(4) 0.0165(4) -0.0009(5) 0.0023(5) 0.0038(3)
  O3 0.0685(8) 0.0138(5) 0.0205(5) -0.0018(5) -0.0029(5) -0.0009(3)
  O4 0.0613(8) 0.0193(5) 0.0176(5) -0.0027(5) 0.0020(5) -0.0013(4)
  O5 0.0748(9) 0.0209(5) 0.0152(5) -0.0005(6) 0.0078(6) 0.0007(4)
  N1 0.0350(6) 0.0104(5) 0.0152(5) 0.0000(5) 0.0003(5) -0.0011(4)
  N2 0.0317(6) 0.0143(5) 0.0117(5) -0.0003(5) 0.0020(4) -0.0007(4)
  C1 0.0259(7) 0.0152(5) 0.0157(6) 0.0012(5) 0.0004(5) 0.0006(4)
  C2 0.0259(7) 0.0146(5) 0.0158(5) 0.0003(5) 0.0007(5) 0.0000(4)
  C3 0.0287(7) 0.0141(5) 0.0178(6) 0.0007(5) -0.0002(5) 0.0006(4)
  C4 0.0317(7) 0.0119(5) 0.0149(6) 0.0002(5) -0.0001(5) 0.0027(4)
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 . 1.2195(15) ?
  O2 C2 . 1.2156(15) ?
  O3 C3 . 1.2153(16) ?
  O4 H1O . 0.83(2) ?
  O4 H2O . 0.82(2) ?
  O5 H3O . 0.83(2) ?
  O5 H4O . 0.82(2) ?
  N1 H1N . 0.838(18) ?
  N1 C1 . 1.3622(15) ?
  N1 C2 . 1.3781(16) ?
  N2 H2N . 0.858(18) ?
  N2 C2 . 1.3704(16) ?
  N2 C3 . 1.3651(15) ?
  C1 C4 . 1.5018(16) ?
  C3 C4 . 1.5026(17) ?
  C4 H4A . 0.9900 ?
  C4 H4B . 0.9900 ?