#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/02/2100276.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_2100276
_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
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
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  6.1580(9)
_cell_length_b  12.7515(18)
_cell_length_c  8.8763(13)
_cell_angle_alpha  90.00
_cell_angle_beta  91.263(3)
_cell_angle_gamma  90.00
_cell_volume  696.83(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  215(2)
_exptl_crystal_density_diffrn  1.564
_diffrn_ambient_temperature  215(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 0.2484(4) 0.55256(12) 0.47633(17) 0.0379(5) Uani d . 1 . . O
  O2 0.2450(4) 0.44181(11) 0.95858(16) 0.0351(4) Uani d . 1 . . O
  O3 0.2659(5) 0.79038(12) 0.8873(2) 0.0468(6) Uani d . 1 . . O
  O4 0.2431(4) 0.88661(13) 0.2403(2) 0.0413(5) Uani d . 1 . . O
  H1O 0.247(6) 0.920(3) 0.324(4) 0.050 Uiso d . 1 . . H
  H2O 0.252(6) 0.930(3) 0.168(4) 0.050 Uiso d . 1 . . H
  O5 0.2611(5) 0.67261(15) 0.21545(19) 0.0497(6) Uani d . 1 . . O
  H3O 0.255(7) 0.738(3) 0.223(4) 0.060 Uiso d . 1 . . H
  H4O 0.249(7) 0.647(3) 0.299(4) 0.060 Uiso d . 1 . . H
  N1 0.2454(4) 0.49886(13) 0.71734(18) 0.0252(4) Uani d . 1 . . N
  H1N 0.242(5) 0.437(2) 0.690(3) 0.030 Uiso d . 1 . . H
  N2 0.2523(4) 0.61692(12) 0.91937(18) 0.0241(4) Uani d . 1 . . N
  H2N 0.249(5) 0.630(2) 1.011(3) 0.029 Uiso d . 1 . . H
  C1 0.2481(4) 0.57491(14) 0.6098(2) 0.0234(4) Uani d . 1 . . C
  C2 0.2470(4) 0.51546(14) 0.8712(2) 0.0224(4) Uani d . 1 . . C
  C3 0.2568(5) 0.70427(14) 0.8298(2) 0.0255(5) Uani d . 1 . . C
  C4 0.2490(5) 0.68708(14) 0.6624(2) 0.0247(5) Uani d . 1 . . C
  H4A 0.3747 0.7223 0.6192 0.030 Uiso calc R 1 . . H
  H4B 0.1184 0.7215 0.6212 0.030 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 0.0783(13) 0.0225(8) 0.0129(7) 0.0007(10) 0.0032(10) -0.0007(6)
  O2 0.0739(13) 0.0154(7) 0.0161(7) 0.0005(9) 0.0013(10) 0.0041(5)
  O3 0.1051(17) 0.0130(7) 0.0221(8) -0.0005(11) -0.0020(12) -0.0022(6)
  O4 0.0844(14) 0.0199(8) 0.0198(8) -0.0022(10) 0.0033(12) -0.0030(6)
  O5 0.1124(19) 0.0234(9) 0.0136(8) -0.0007(13) 0.0070(13) 0.0014(6)
  N1 0.0505(12) 0.0086(7) 0.0164(8) -0.0002(9) 0.0014(10) -0.0008(6)
  N2 0.0462(11) 0.0147(8) 0.0114(7) 0.0014(9) 0.0026(9) -0.0008(6)
  C1 0.0392(12) 0.0146(8) 0.0164(9) 0.0015(10) 0.0015(10) 0.0014(7)
  C2 0.0373(12) 0.0138(8) 0.0163(9) 0.0013(9) 0.0010(10) -0.0002(6)
  C3 0.0444(13) 0.0125(8) 0.0196(9) 0.0002(10) 0.0011(11) 0.0012(7)
  C4 0.0468(13) 0.0114(8) 0.0157(9) -0.0005(10) -0.0014(11) 0.0028(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 . 1.219(2) ?
  O2 C2 . 1.218(2) ?
  O3 C3 . 1.211(2) ?
  O4 H1O . 0.86(4) ?
  O4 H2O . 0.85(4) ?
  O5 H3O . 0.83(4) ?
  O5 H4O . 0.82(4) ?
  N1 H1N . 0.83(3) ?
  N1 C1 . 1.361(2) ?
  N1 C2 . 1.382(2) ?
  N2 H2N . 0.83(3) ?
  N2 C2 . 1.363(2) ?
  N2 C3 . 1.369(2) ?
  C1 C4 . 1.504(2) ?
  C3 C4 . 1.502(3) ?
  C4 H4A . 0.9800 ?
  C4 H4B . 0.9800 ?
_cod_database_code 2100276