#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2300042.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_2300042
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2004
_journal_volume  37
_journal_page_first  410
_journal_page_last  416
_chemical_formula_moiety  ' C2 H4 O2 '
_chemical_formula_sum  ' C2 H4 O2 '
_chemical_formula_weight  60.05
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '-x+1/2,y+1/2,-z+1/2'
  'x+1/2,-y+1/2,z+1/2'
_cell_length_a  3.9447(6)
_cell_length_b  13.028(2)
_cell_length_c  5.6407(9)
_cell_angle_alpha  90
_cell_angle_beta  93.177(12)
_cell_angle_gamma  90
_cell_volume  289.44(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.378
_diffrn_ambient_temperature  293
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1 0.4025(6) 0.37335(15) 0.4339(4) 0.0563 Uani 1.0000 . . O
  C1 0.2243(8) 0.3357(3) 0.6031(6) 0.0421 Uani 1.0000 . . C
  O2 0.1455(5) 0.24643(18) 0.6091(4) 0.0538 Uani 1.0000 . . O
  C2 0.1409(8) 0.4134(2) 0.7850(6) 0.0526 Uani 1.0000 . . C
  H1 0.449(9) 0.3271(10) 0.345(5) 0.088(6) Uiso 1.0000 . . H
  H21 -0.014(4) 0.4574(11) 0.7219(17) 0.088(6) Uiso 1.0000 . . H
  H22 0.329(2) 0.4477(13) 0.832(3) 0.088(6) Uiso 1.0000 . . H
  H23 0.057(6) 0.3816(5) 0.910(2) 0.088(6) Uiso 1.0000 . . 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 0.0780(17) 0.0409(18) 0.053(2) -0.0057(11) 0.0286(16) -0.0025(10)
  C1 0.046(2) 0.036(3) 0.045(3) 0.0015(15) 0.007(2) 0.0021(14)
  O2 0.0735(18) 0.043(2) 0.047(3) -0.0065(11) 0.0203(18) -0.0034(10)
  C2 0.059(3) 0.049(3) 0.052(4) 0.0041(14) 0.014(3) -0.0063(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C1 . . 1.312(3) yes
  O1 H1 . . 0.812(9) no
  C1 O2 . . 1.205(3) yes
  C1 C2 . . 1.491(4) yes
  C2 H21 . . 0.896(7) no
  C2 H22 . . 0.895(7) no
  C2 H23 . . 0.898(7) no