#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100270.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_2100270
_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  6.0970(5)
_cell_length_b  12.7152(10)
_cell_length_c  8.8587(7)
_cell_angle_alpha  90.00
_cell_angle_beta  94.0510(14)
_cell_angle_gamma  90.00
_cell_volume  685.05(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.591
_diffrn_ambient_temperature  100(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 0.24519(15) 0.55163(6) 0.47580(8) 0.01876(19) Uani d . 1 . . O
  O2 0.23088(14) 0.44143(6) 0.95897(8) 0.01791(19) Uani d . 1 . . O
  O3 0.30272(16) 0.79018(6) 0.88813(9) 0.0201(2) Uani d . 1 . . O
  O4 0.22481(16) 0.88638(6) 0.23924(9) 0.0205(2) Uani d . 1 . . O
  H1O 0.243(3) 0.9158(13) 0.3213(18) 0.025 Uiso d . 1 . . H
  H2O 0.236(3) 0.9297(13) 0.1714(18) 0.025 Uiso d . 1 . . H
  O5 0.28797(17) 0.67316(7) 0.21840(9) 0.0219(2) Uani d . 1 . . O
  H3O 0.258(3) 0.7355(15) 0.2292(17) 0.026 Uiso d . 1 . . H
  H4O 0.269(3) 0.6452(13) 0.3010(19) 0.026 Uiso d . 1 . . H
  N1 0.23187(17) 0.49826(7) 0.71716(9) 0.0134(2) Uani d . 1 . . N
  H1N 0.225(2) 0.4367(12) 0.6887(15) 0.016 Uiso d . 1 . . H
  N2 0.25606(16) 0.61721(7) 0.92041(10) 0.01297(19) Uani d . 1 . . N
  H2N 0.259(2) 0.6290(12) 1.0177(17) 0.016 Uiso d . 1 . . H
  C1 0.24285(17) 0.57458(8) 0.60971(11) 0.0126(2) Uani d . 1 . . C
  C2 0.23845(18) 0.51492(8) 0.87146(11) 0.0122(2) Uani d . 1 . . C
  C3 0.27180(18) 0.70381(8) 0.83037(12) 0.0132(2) Uani d . 1 . . C
  C4 0.24598(19) 0.68713(8) 0.66181(11) 0.0131(2) Uani d . 1 . . C
  H4A 0.1073 0.7210 0.6225 0.016 Uiso calc R 1 . . H
  H4B 0.3681 0.7237 0.6157 0.016 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 0.0319(5) 0.0137(4) 0.0107(4) 0.0011(3) 0.0018(3) -0.0003(3)
  O2 0.0302(5) 0.0112(4) 0.0124(4) -0.0004(3) 0.0017(3) 0.0021(3)
  O3 0.0357(5) 0.0098(4) 0.0142(4) -0.0016(3) -0.0022(3) -0.0009(3)
  O4 0.0363(5) 0.0133(4) 0.0117(4) -0.0020(4) 0.0014(3) -0.0006(3)
  O5 0.0416(5) 0.0137(4) 0.0109(4) 0.0002(4) 0.0055(4) 0.0005(3)
  N1 0.0213(5) 0.0075(4) 0.0114(4) -0.0002(3) 0.0006(3) -0.0009(3)
  N2 0.0201(5) 0.0099(4) 0.0090(4) 0.0002(3) 0.0015(3) -0.0008(3)
  C1 0.0143(5) 0.0114(5) 0.0120(5) 0.0009(4) 0.0005(4) 0.0003(3)
  C2 0.0140(5) 0.0110(5) 0.0116(4) -0.0001(4) 0.0007(4) -0.0005(3)
  C3 0.0158(5) 0.0104(4) 0.0134(5) 0.0014(4) 0.0003(4) 0.0006(3)
  C4 0.0198(5) 0.0087(4) 0.0106(5) 0.0000(4) 0.0002(4) 0.0018(3)
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 . 1.2227(13) ?
  O2 C2 . 1.2172(13) ?
  O3 C3 . 1.2205(13) ?
  O4 H1O . 0.819(17) ?
  O4 H2O . 0.822(17) ?
  O5 H3O . 0.821(18) ?
  O5 H4O . 0.828(17) ?
  N1 H1N . 0.823(15) ?
  N1 C1 . 1.3643(13) ?
  N1 C2 . 1.3810(13) ?
  N2 H2N . 0.874(15) ?
  N2 C2 . 1.3728(13) ?
  N2 C3 . 1.3670(13) ?
  C1 C4 . 1.5034(14) ?
  C3 C4 . 1.5054(14) ?
  C4 H4A . 0.9900 ?
  C4 H4B . 0.9900 ?
_cod_database_code 2100270