#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100278.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_2100278
_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  6.1770(18)
_cell_length_b  12.785(4)
_cell_length_c  8.898(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  702.7(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  217(2)
_exptl_crystal_density_diffrn  1.551
_diffrn_ambient_temperature  217(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(16) 0.4767(2) 0.0399(7) Uani d S 1 . . O
  O2 0.2500 0.44191(15) 0.9584(2) 0.0366(7) Uani d S 1 . . O
  O3 0.2500 0.79033(16) 0.8872(2) 0.0516(9) Uani d S 1 . . O
  O4 0.2500 0.88660(17) 0.2405(3) 0.0435(8) Uani d S 1 . . O
  H1O 0.2500 0.914(3) 0.326(5) 0.052 Uiso d S 1 . . H
  H2O 0.2500 0.928(4) 0.169(5) 0.052 Uiso d S 1 . . H
  O5 0.2500 0.6727(2) 0.2154(3) 0.0517(9) Uani d S 1 . . O
  H3O 0.2500 0.737(4) 0.221(5) 0.062 Uiso d S 1 . . H
  H4O 0.2500 0.651(4) 0.296(6) 0.062 Uiso d S 1 . . H
  N1 0.2500 0.49888(17) 0.7173(2) 0.0262(6) Uani d S 1 . . N
  H1N 0.2500 0.438(3) 0.690(4) 0.031 Uiso d S 1 . . H
  N2 0.2500 0.61720(17) 0.9196(2) 0.0252(6) Uani d S 1 . . N
  H2N 0.2500 0.629(3) 1.021(4) 0.030 Uiso d S 1 . . H
  C1 0.2500 0.5749(2) 0.6102(3) 0.0237(6) Uani d S 1 . . C
  C2 0.2500 0.51549(19) 0.8712(3) 0.0240(6) Uani d S 1 . . C
  C3 0.2500 0.70413(19) 0.8298(3) 0.0277(7) Uani d S 1 . . C
  C4 0.2500 0.6873(2) 0.6626(3) 0.0250(7) Uani d S 1 . . C
  H1 0.124(4) 0.7146(17) 0.623(3) 0.030 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 0.085(2) 0.0214(10) 0.0134(9) 0.000 0.000 -0.0003(7)
  O2 0.077(2) 0.0145(9) 0.0184(10) 0.000 0.000 0.0042(7)
  O3 0.120(3) 0.0122(10) 0.0228(11) 0.000 0.000 -0.0013(8)
  O4 0.091(2) 0.0200(10) 0.0195(10) 0.000 0.000 -0.0012(8)
  O5 0.117(3) 0.0227(11) 0.0158(11) 0.000 0.000 0.0008(8)
  N1 0.0527(18) 0.0085(10) 0.0173(11) 0.000 0.000 -0.0013(8)
  N2 0.0500(18) 0.0129(10) 0.0128(10) 0.000 0.000 -0.0002(8)
  C1 0.0410(19) 0.0140(11) 0.0161(12) 0.000 0.000 0.0019(9)
  C2 0.0425(18) 0.0130(11) 0.0164(12) 0.000 0.000 0.0001(9)
  C3 0.053(2) 0.0110(11) 0.0194(13) 0.000 0.000 0.0017(9)
  C4 0.045(2) 0.0117(11) 0.0178(13) 0.000 0.000 0.0023(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 . 1.222(3) ?
  O2 C2 . 1.219(3) ?
  O3 C3 . 1.215(3) ?
  O4 H1O . 0.84(5) ?
  O4 H2O . 0.83(5) ?
  O5 H3O . 0.82(5) ?
  O5 H4O . 0.77(5) ?
  N1 H1N . 0.81(4) ?
  N1 C1 . 1.361(3) ?
  N1 C2 . 1.386(3) ?
  N2 H2N . 0.92(4) ?
  N2 C2 . 1.370(3) ?
  N2 C3 . 1.369(3) ?
  C1 C4 . 1.511(3) ?
  C3 C4 . 1.504(4) ?
  C4 H1 . 0.92(3) ?
_cod_database_code 2100278