#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/02/2100275.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_2100275
_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  6.1538(15)
_cell_length_b  12.747(3)
_cell_length_c  8.877(2)
_cell_angle_alpha  90.00
_cell_angle_beta  91.627(4)
_cell_angle_gamma  90.00
_cell_volume  696.0(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  210(2)
_exptl_crystal_density_diffrn  1.566
_diffrn_ambient_temperature  210(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 0.2478(5) 0.55246(14) 0.47661(18) 0.0357(5) Uani d . 1 . . O
  O2 0.2437(5) 0.44171(13) 0.95843(18) 0.0330(5) Uani d . 1 . . O
  O3 0.2708(5) 0.79040(14) 0.8872(2) 0.0435(6) Uani d . 1 . . O
  O4 0.2409(6) 0.88652(15) 0.2400(2) 0.0396(5) Uani d . 1 . . O
  H1O 0.253(7) 0.919(3) 0.319(4) 0.048 Uiso d . 1 . . H
  H2O 0.258(7) 0.931(3) 0.172(4) 0.048 Uiso d . 1 . . H
  O5 0.2655(6) 0.67270(17) 0.2158(2) 0.0468(7) Uani d . 1 . . O
  H3O 0.249(8) 0.735(3) 0.223(4) 0.056 Uiso d . 1 . . H
  H4O 0.247(8) 0.647(3) 0.295(4) 0.056 Uiso d . 1 . . H
  N1 0.2436(5) 0.49889(14) 0.7172(2) 0.0233(5) Uani d . 1 . . N
  H1N 0.243(6) 0.436(2) 0.689(3) 0.028 Uiso d . 1 . . H
  N2 0.2527(5) 0.61701(14) 0.9194(2) 0.0224(5) Uani d . 1 . . N
  H2N 0.256(6) 0.628(2) 1.012(4) 0.027 Uiso d . 1 . . H
  C1 0.2468(5) 0.57500(16) 0.6095(2) 0.0214(5) Uani d . 1 . . C
  C2 0.2458(5) 0.51537(16) 0.8710(2) 0.0202(5) Uani d . 1 . . C
  C3 0.2578(5) 0.70429(17) 0.8300(3) 0.0239(5) Uani d . 1 . . C
  C4 0.2484(6) 0.68711(16) 0.6624(2) 0.0225(5) Uani d . 1 . . C
  H4A 0.3738 0.7223 0.6193 0.027 Uiso calc R 1 . . H
  H4B 0.1173 0.7216 0.6213 0.027 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 0.0721(15) 0.0221(9) 0.0132(8) 0.0030(13) 0.0049(13) -0.0006(7)
  O2 0.0666(14) 0.0159(8) 0.0166(8) 0.0016(12) 0.0037(12) 0.0041(7)
  O3 0.0956(18) 0.0135(8) 0.0209(9) -0.0002(14) -0.0035(15) -0.0014(7)
  O4 0.0791(16) 0.0201(9) 0.0198(9) -0.0052(13) 0.0026(15) -0.0029(7)
  O5 0.102(2) 0.0243(10) 0.0144(9) -0.0023(18) 0.0087(16) 0.0015(7)
  N1 0.0440(13) 0.0087(8) 0.0172(9) -0.0004(12) 0.0012(12) -0.0008(7)
  N2 0.0418(13) 0.0146(9) 0.0108(9) 0.0040(11) 0.0027(11) -0.0014(7)
  C1 0.0317(14) 0.0149(10) 0.0178(11) 0.0029(12) 0.0032(13) 0.0009(8)
  C2 0.0316(14) 0.0143(10) 0.0146(10) 0.0004(12) 0.0023(12) -0.0006(8)
  C3 0.0383(15) 0.0137(10) 0.0196(11) 0.0022(13) 0.0018(13) 0.0005(8)
  C4 0.0400(15) 0.0120(9) 0.0153(10) -0.0033(13) -0.0006(13) 0.0025(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 . 1.214(3) ?
  O2 C2 . 1.218(3) ?
  O3 C3 . 1.211(3) ?
  O4 H1O . 0.81(4) ?
  O4 H2O . 0.83(4) ?
  O5 H3O . 0.80(4) ?
  O5 H4O . 0.79(4) ?
  N1 H1N . 0.84(3) ?
  N1 C1 . 1.362(3) ?
  N1 C2 . 1.381(3) ?
  N2 H2N . 0.83(3) ?
  N2 C2 . 1.365(3) ?
  N2 C3 . 1.367(3) ?
  C1 C4 . 1.504(3) ?
  C3 C4 . 1.503(3) ?
  C4 H4A . 0.9800 ?
  C4 H4B . 0.9800 ?
_cod_database_code 2100275