#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100277.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_2100277
_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  6.1567(16)
_cell_length_b  12.733(3)
_cell_length_c  8.865(2)
_cell_angle_alpha  90.00
_cell_angle_beta  91.180(5)
_cell_angle_gamma  90.00
_cell_volume  694.8(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  216(2)
_exptl_crystal_density_diffrn  1.569
_diffrn_ambient_temperature  216(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 0.2511(5) 0.55242(13) 0.47649(18) 0.0372(5) Uani d . 1 . . O
  O2 0.2545(5) 0.44172(12) 0.95856(18) 0.0340(5) Uani d . 1 . . O
  O3 0.2341(5) 0.79039(13) 0.8873(2) 0.0458(6) Uani d . 1 . . O
  O4 0.2570(5) 0.88662(14) 0.2402(2) 0.0401(5) Uani d . 1 . . O
  H1O 0.247(7) 0.918(3) 0.324(4) 0.048 Uiso d . 1 . . H
  H2O 0.230(7) 0.929(3) 0.171(4) 0.048 Uiso d . 1 . . H
  O5 0.2372(6) 0.67273(16) 0.2155(2) 0.0483(6) Uani d . 1 . . O
  H3O 0.266(8) 0.732(4) 0.225(5) 0.058 Uiso d . 1 . . H
  H4O 0.265(8) 0.647(3) 0.299(5) 0.058 Uiso d . 1 . . H
  N1 0.2539(5) 0.49891(14) 0.7176(2) 0.0244(4) Uani d . 1 . . N
  H1N 0.251(6) 0.438(3) 0.689(3) 0.029 Uiso d . 1 . . H
  N2 0.2481(5) 0.61712(13) 0.9195(2) 0.0233(4) Uani d . 1 . . N
  H2N 0.243(6) 0.627(2) 1.016(4) 0.028 Uiso d . 1 . . H
  C1 0.2529(5) 0.57487(15) 0.6098(2) 0.0215(4) Uani d . 1 . . C
  C2 0.2531(5) 0.51522(15) 0.8710(2) 0.0214(4) Uani d . 1 . . C
  C3 0.2434(5) 0.70403(16) 0.8296(3) 0.0250(5) Uani d . 1 . . C
  C4 0.2504(6) 0.68705(15) 0.6623(2) 0.0235(5) Uani d . 1 . . C
  H4A 0.3802 0.7220 0.6245 0.028 Uiso calc R 1 . . H
  H4B 0.1238 0.7218 0.6157 0.028 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 0.0750(13) 0.0221(8) 0.0145(8) -0.0034(13) -0.0035(14) -0.0006(6)
  O2 0.0684(12) 0.0152(8) 0.0182(8) -0.0018(11) -0.0040(14) 0.0039(6)
  O3 0.1024(17) 0.0116(8) 0.0235(9) 0.0022(14) 0.0027(17) -0.0015(7)
  O4 0.0789(14) 0.0198(8) 0.0213(8) 0.0064(13) -0.0040(17) -0.0016(7)
  O5 0.1052(19) 0.0227(9) 0.0166(9) 0.0006(17) -0.0104(18) 0.0011(7)
  N1 0.0474(12) 0.0087(8) 0.0172(9) -0.0004(12) 0.0012(13) -0.0003(6)
  N2 0.0437(11) 0.0130(8) 0.0132(8) -0.0026(11) 0.0020(12) -0.0011(6)
  C1 0.0333(12) 0.0140(9) 0.0169(10) -0.0039(12) -0.0017(13) 0.0006(7)
  C2 0.0346(12) 0.0124(9) 0.0172(9) -0.0005(11) 0.0015(14) -0.0006(7)
  C3 0.0421(13) 0.0124(9) 0.0203(10) -0.0028(13) -0.0038(15) 0.0005(8)
  C4 0.0417(13) 0.0114(9) 0.0176(10) 0.0035(13) 0.0034(14) 0.0031(7)
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 . 1.215(3) ?
  O2 C2 . 1.216(3) ?
  O3 C3 . 1.215(3) ?
  O4 H1O . 0.85(4) ?
  O4 H2O . 0.83(4) ?
  O5 H3O . 0.78(4) ?
  O5 H4O . 0.82(4) ?
  N1 H1N . 0.81(3) ?
  N1 C1 . 1.360(3) ?
  N1 C2 . 1.376(3) ?
  N2 H2N . 0.87(3) ?
  N2 C2 . 1.367(3) ?
  N2 C3 . 1.364(3) ?
  C1 C4 . 1.503(3) ?
  C3 C4 . 1.500(3) ?
  C4 H4A . 0.9800 ?
  C4 H4B . 0.9800 ?
_cod_database_code 2100277