#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100279.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_2100279
_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  6.1626(19)
_cell_length_b  12.757(4)
_cell_length_c  8.876(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  697.8(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  218(2)
_exptl_crystal_density_diffrn  1.562
_diffrn_ambient_temperature  218(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 0.55228(13) 0.47671(19) 0.0397(6) Uani d S 1 . . O
  O2 0.2500 0.44188(12) 0.95843(18) 0.0365(5) Uani d S 1 . . O
  O3 0.2500 0.79037(13) 0.8871(2) 0.0510(7) Uani d S 1 . . O
  O4 0.2500 0.88652(15) 0.2405(2) 0.0441(6) Uani d S 1 . . O
  H1O 0.2500 0.916(3) 0.324(4) 0.053 Uiso d S 1 . . H
  H2O 0.2500 0.928(3) 0.166(4) 0.053 Uiso d S 1 . . H
  O5 0.2500 0.67261(16) 0.2155(2) 0.0524(7) Uani d S 1 . . O
  H3O 0.2500 0.735(4) 0.221(5) 0.063 Uiso d S 1 . . H
  H4O 0.2500 0.648(3) 0.298(5) 0.063 Uiso d S 1 . . H
  N1 0.2500 0.49887(14) 0.7173(2) 0.0270(5) Uani d S 1 . . N
  H1N 0.2500 0.438(3) 0.689(3) 0.032 Uiso d S 1 . . H
  N2 0.2500 0.61718(14) 0.9196(2) 0.0254(5) Uani d S 1 . . N
  H2N 0.2500 0.629(2) 1.022(4) 0.031 Uiso d S 1 . . H
  C1 0.2500 0.57481(16) 0.6100(2) 0.0246(5) Uani d S 1 . . C
  C2 0.2500 0.51532(16) 0.8711(2) 0.0238(5) Uani d S 1 . . C
  C3 0.2500 0.70409(16) 0.8298(3) 0.0277(6) Uani d S 1 . . C
  C4 0.2500 0.68728(16) 0.6624(2) 0.0258(5) Uani d S 1 . . C
  H1 0.125(4) 0.7158(14) 0.622(2) 0.031 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 0.0832(16) 0.0220(9) 0.0138(8) 0.000 0.000 -0.0003(6)
  O2 0.0762(15) 0.0151(8) 0.0181(8) 0.000 0.000 0.0045(6)
  O3 0.117(2) 0.0130(8) 0.0227(9) 0.000 0.000 -0.0016(6)
  O4 0.0914(18) 0.0213(9) 0.0197(8) 0.000 0.000 -0.0016(7)
  O5 0.118(2) 0.0230(9) 0.0160(9) 0.000 0.000 0.0004(7)
  N1 0.0548(14) 0.0097(8) 0.0166(9) 0.000 0.000 -0.0014(7)
  N2 0.0495(13) 0.0129(8) 0.0139(8) 0.000 0.000 0.0003(7)
  C1 0.0436(14) 0.0148(9) 0.0154(10) 0.000 0.000 0.0013(8)
  C2 0.0407(14) 0.0138(9) 0.0168(10) 0.000 0.000 -0.0002(8)
  C3 0.0516(16) 0.0120(9) 0.0195(10) 0.000 0.000 0.0016(8)
  C4 0.0479(16) 0.0123(9) 0.0172(10) 0.000 0.000 0.0028(8)
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(3) ?
  O2 C2 . 1.216(3) ?
  O3 C3 . 1.213(3) ?
  O4 H1O . 0.83(4) ?
  O4 H2O . 0.85(4) ?
  O5 H3O . 0.80(5) ?
  O5 H4O . 0.79(4) ?
  N1 H1N . 0.82(3) ?
  N1 C1 . 1.359(3) ?
  N1 C2 . 1.381(3) ?
  N2 H2N . 0.92(3) ?
  N2 C2 . 1.369(3) ?
  N2 C3 . 1.366(3) ?
  C1 C4 . 1.508(3) ?
  C3 C4 . 1.500(3) ?
  C4 H1 . 0.92(2) ?
_cod_database_code 2100279