data_2007371
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_publ_section_title
;
1,2-Ethanediol (Ethylene Glycol) at 130 K
;
loop_
_publ_author_name
  'Boese, Roland'
  'Weiss, Hans-Christoph'
_chemical_name_common  Ethane-1,2-diol
_chemical_formula_sum  'C2 H6 O2'
_chemical_formula_weight  62.07
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  5.013(3)
_cell_length_b  6.915(3)
_cell_length_c  9.271(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  321.4(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  130(2)
_exptl_crystal_density_diffrn  1.283
_diffrn_ambient_temperature  130(2)
_refine_ls_R_factor_obs  .0527
_refine_ls_wR_factor_obs  .1254
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  O1  -.2735(2)  .50075(14)  -.14225(10)  .0269(3) Uani d . 1 . O
  H1  -.341(5)  .615(3)  -.123(2)  .022(4) Uiso d . 1 . H
  O2  -.0051(2)  .64400(12)  .11378(9)  .0222(3) Uani d . 1 . O
  H2  -.065(4)  .599(4)  .191(2)  .031(5) Uiso d . 1 . H
  C1  .0089(3)  .5002(2)  -.12257(11)  .0238(3) Uani d . 1 . C
  H1A  .086(5)  .625(3)  -.161(2)  .029(5) Uiso d . 1 . H
  H1B  .078(5)  .388(4)  -.172(3)  .027(5) Uiso d . 1 . H
  C2  .0856(2)  .4789(2)  .03459(13)  .0226(3) Uani d . 1 . C
  H2A  .263(4)  .467(2)  .040(2)  .020(4) Uiso d . 1 . H
  H2B  .005(5)  .369(3)  .076(2)  .021(4) 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  .0261(5)  .0225(5)  .0321(5)  .0008(4)  -.0078(3)  -.0055(3)
  O2  .0246(5)  .0194(4)  .0226(4)  -.0009(3)  .0028(4)  -.0008(3)
  C1  .0223(6)  .0268(6)  .0223(5)  -.0007(5)  -.0002(4)  -.0030(4)
  C2  .0218(5)  .0210(5)  .0251(5)  .0040(4)  -.0023(4)  -.0011(4)
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 . 1.427(2) ?
  O1 H1 .  .88(2) ?
  O2 C2 . 1.4312(15) ?
  O2 H2 .  .83(2) ?
  C1 C2 . 1.514(2) ?
  C1 H1A . 1.01(2) ?
  C1 H1B .  .96(2) ?
  C2 H2A .  .89(2) ?
  C2 H2B .  .94(2) ?