data_2008187
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
Acetic acid at 40 K
;
loop_
_publ_author_name
  'Boese, Roland'
  'Bl\"aser, Dieter'
  'Latz, R\"udiger'
  'B\"aumen, Anja'
_chemical_name_common  'Acetic acid'
_chemical_formula_moiety  'C2 H4 O2'
_chemical_formula_sum  'C2 H4 O2'
_chemical_formula_weight  60.05
_chemical_melting_point  289.75
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y+1/2, z'
  '-x+1/2, y+1/2, z+1/2'
_cell_length_a  13.151(3)
_cell_length_b  3.9230(10)
_cell_length_c  5.7620(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  297.27(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  40(2)
_exptl_crystal_density_diffrn  1.342
_diffrn_ambient_temperature  40(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 0.37352(7) 0.8885(2) 0.00000(19) 0.0209(3) Uani d . 1 . . O
  H1 0.323(2) 0.941(6) -0.079(5) 0.043(7) Uiso d . 1 . . H
  O2 0.24694(7) 0.6109(2) 0.1702(2) 0.0204(3) Uani d . 1 . . O
  C1 0.33529(9) 0.7020(3) 0.1697(2) 0.0160(3) Uani d . 1 . . C
  C2 0.41068(10) 0.6160(3) 0.3537(2) 0.0190(3) Uani d . 1 . . C
  H2A 0.377(2) 0.503(8) 0.482(6) 0.045(6) Uiso d . 1 . . H
  H2B 0.465(2) 0.502(8) 0.298(6) 0.058(7) Uiso d . 1 . . H
  H2C 0.4420(19) 0.823(5) 0.421(4) 0.038(6) Uiso d . 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 0.0185(4) 0.0283(5) 0.0160(5) -0.0010(4) 0.0004(4) 0.0090(4)
  O2 0.0205(5) 0.0272(5) 0.0137(5) -0.0029(3) -0.0018(4) 0.0044(6)
  C1 0.0209(5) 0.0162(5) 0.0109(5) 0.0012(4) 0.0006(5) 0.0016(6)
  C2 0.0195(5) 0.0233(6) 0.0142(6) 0.0000(5) -0.0032(6) 0.0033(5)
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 . 1.3208(16) ?
  O1 H1 . 0.83(3) ?
  O2 C1 . 1.2156(16) ?
  C1 C2 . 1.4903(18) ?
  C2 H2A . 0.97(3) ?
  C2 H2B . 0.91(3) ?
  C2 H2C . 0.99(2) ?