#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100282.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_2100282
_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  6.1739(4)
_cell_length_b  12.7594(9)
_cell_length_c  8.8831(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  699.77(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  230(2)
_exptl_crystal_density_diffrn  1.558
_diffrn_ambient_temperature  230(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 0.55230(10) 0.47675(15) 0.0434(4) Uani d S 1 . . O
  O2 0.2500 0.44187(10) 0.95832(15) 0.0410(4) Uani d S 1 . . O
  O3 0.2500 0.79043(10) 0.88707(17) 0.0536(5) Uani d S 1 . . O
  O4 0.2500 0.88647(12) 0.24022(18) 0.0483(5) Uani d S 1 . . O
  H1O 0.2500 0.915(2) 0.320(4) 0.058 Uiso d S 1 . . H
  H2O 0.2500 0.930(2) 0.171(3) 0.058 Uiso d S 1 . . H
  O5 0.2500 0.67255(13) 0.21533(17) 0.0564(6) Uani d S 1 . . O
  H3O 0.2500 0.737(3) 0.225(4) 0.068 Uiso d S 1 . . H
  H4O 0.2500 0.647(3) 0.299(4) 0.068 Uiso d S 1 . . H
  N1 0.2500 0.49881(11) 0.71743(16) 0.0299(4) Uani d S 1 . . N
  H1N 0.2500 0.436(2) 0.689(3) 0.036 Uiso d S 1 . . H
  N2 0.2500 0.61718(11) 0.91939(16) 0.0290(4) Uani d S 1 . . N
  H2N 0.2500 0.6304(19) 1.018(3) 0.035 Uiso d S 1 . . H
  C1 0.2500 0.57501(13) 0.61023(19) 0.0273(4) Uani d S 1 . . C
  C2 0.2500 0.51527(13) 0.87125(19) 0.0274(4) Uani d S 1 . . C
  C3 0.2500 0.70409(13) 0.8297(2) 0.0305(4) Uani d S 1 . . C
  C4 0.2500 0.68701(13) 0.6624(2) 0.0291(4) Uani d S 1 . . C
  H1 0.128(3) 0.7175(11) 0.6207(18) 0.035 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 0.0858(12) 0.0263(7) 0.0180(6) 0.000 0.000 -0.0005(5)
  O2 0.0812(11) 0.0192(6) 0.0225(7) 0.000 0.000 0.0046(5)
  O3 0.1174(16) 0.0168(6) 0.0265(7) 0.000 0.000 -0.0009(5)
  O4 0.0949(14) 0.0263(7) 0.0238(7) 0.000 0.000 -0.0016(6)
  O5 0.1217(18) 0.0283(7) 0.0193(7) 0.000 0.000 0.0003(6)
  N1 0.0558(10) 0.0138(6) 0.0201(7) 0.000 0.000 -0.0014(5)
  N2 0.0529(10) 0.0173(7) 0.0168(7) 0.000 0.000 0.0003(5)
  C1 0.0432(10) 0.0194(7) 0.0194(8) 0.000 0.000 0.0011(6)
  C2 0.0441(10) 0.0178(8) 0.0204(8) 0.000 0.000 0.0006(6)
  C3 0.0522(11) 0.0167(7) 0.0225(8) 0.000 0.000 0.0015(6)
  C4 0.0497(11) 0.0168(7) 0.0208(8) 0.000 0.000 0.0030(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 . 1.221(2) ?
  O2 C2 . 1.215(2) ?
  O3 C3 . 1.214(2) ?
  O4 H1O . 0.79(3) ?
  O4 H2O . 0.83(3) ?
  O5 H3O . 0.82(4) ?
  O5 H4O . 0.82(4) ?
  N1 H1N . 0.84(3) ?
  N1 C1 . 1.361(2) ?
  N1 C2 . 1.382(2) ?
  N2 H2N . 0.89(3) ?
  N2 C2 . 1.369(2) ?
  N2 C3 . 1.366(2) ?
  C1 C4 . 1.502(2) ?
  C3 C4 . 1.502(2) ?
  C4 H1 . 0.926(16) ?
_cod_database_code 2100282