#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008185.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_2008185
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
Redetermination of 2-Propenoic acid at 125 K
;
loop_
_publ_author_name
  'Boese, Roland'
  'Bl\"aser, Dieter'
  'Steller, Ingo'
  'Latz, R\"udiger'
  'B\"aumen, Anja'
_chemical_formula_moiety  'C3 H4 O2'
_chemical_formula_sum  'C3 H4 O2'
_chemical_formula_weight  72.06
_chemical_melting_point  285.45
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'I b a m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  '-x+1/2, y+1/2, -z'
  'x+1/2, -y+1/2, -z'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, -y+1/2, z+1/2'
  '-x+1, y+1, -z+1/2'
  'x+1, -y+1, -z+1/2'
  '-x, -y, -z'
  'x, y, -z'
  'x-1/2, -y-1/2, z'
  '-x-1/2, y-1/2, z'
  '-x+1/2, -y+1/2, -z+1/2'
  'x+1/2, y+1/2, -z+1/2'
  'x, -y, z+1/2'
  '-x, y, z+1/2'
_cell_length_a  9.952(2)
_cell_length_b  11.767(2)
_cell_length_c  6.206(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  726.8(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  125(2)
_exptl_crystal_density_diffrn  1.317
_diffrn_ambient_temperature  125(2)
;
w = 1/[\s^2^(Fo^2^)+(0.0760P)^2^+0.0043P]
  where P = (Fo^2^+2Fc^2^)/3
;
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 0.16787(5) 0.06360(5) 0 0.03134(15) Uani d S 1 . . O
  O2 -0.04150(5) 0.13490(4) 0 0.02826(14) Uani d S 1 . . O
  C1 0.08121(7) 0.14858(5) 0 0.02456(13) Uani d S 1 . . C
  C2 0.14674(8) 0.26093(6) 0 0.03073(16) Uani d S 1 . . C
  C3 0.07484(10) 0.35605(6) 0 0.0413(2) Uani d S 1 . . C
  H1 0.127(3) 0.006(2) 0 0.089(7) Uiso d S 1 . . H
  H2 0.240(2) 0.2674(17) 0 0.063(5) Uiso d S 1 . . H
  H3 0.111(2) 0.4298(15) 0 0.064(5) Uiso d S 1 . . H
  H4 -0.033(3) 0.362(2) 0 0.089(10) Uiso d S 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 0.0191(2) 0.0216(2) 0.0533(4) 0.00148(14) 0.000 0.000
  O2 0.0179(2) 0.0217(2) 0.0451(3) -0.00013(13) 0.000 0.000
  C1 0.0193(2) 0.0210(2) 0.0334(3) -0.00038(17) 0.000 0.000
  C2 0.0222(3) 0.0217(2) 0.0482(4) -0.00349(19) 0.000 0.000
  C3 0.0302(4) 0.0213(3) 0.0726(7) -0.0030(2) 0.000 0.000
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 . 1.3205(8) ?
  O1 H1 . 0.79(3) ?
  O2 C1 . 1.2318(9) ?
  C1 C2 . 1.4741(10) ?
  C2 C3 . 1.3285(11) ?
  C2 H2 . 0.93(2) ?
  C3 H3 . 0.941(19) ?
  C3 H4 . 1.07(3) ?