#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200696.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_2200696
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1081
_journal_page_last  o1083
_publ_section_title
;
2-Ethyl-2-(hydroxymethyl)-1,3-propanediol at 120 K: three hydrogen
bonds generate a three-dimensional structure
;
loop_
_publ_author_name
  'Zakaria, Choudhury M.'
  'Low, John N.'
  'Glidewell, Christopher'
_chemical_formula_moiety  'C6 H14 O3'
_chemical_formula_sum  'C6 H14 O3'
_chemical_formula_iupac  'C6 H14 O3'
_chemical_formula_weight  134.17
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_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  8.3806(2)
_cell_length_b  9.5768(3)
_cell_length_c  9.1466(3)
_cell_angle_alpha  90.00
_cell_angle_beta  99.4790(13)
_cell_angle_gamma  90.00
_cell_volume  724.08(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.231
_diffrn_ambient_temperature  120(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
  C1  .25514(12)  .29486(11)  .49169(11)  .0171(2) Uani d . 1 . . C
  C2  .07057(12)  .30862(11)  .45423(11)  .0191(2) Uani d . 1 . . C
  H2A  .0426  .3879  .3854  .023 Uiso calc R 1 . . H
  H2B  .0247  .2226  .4039  .023 Uiso calc R 1 . . H
  O2  .00135(9)  .33079(9)  .58505(8)  .0243(2) Uani d . 1 . . O
  H2  -.0893  .3695  .5623  .036 Uiso calc R 1 . . H
  C3  .32643(12)  .41849(11)  .58661(11)  .0198(3) Uani d . 1 . . C
  H3A  .2827  .4191  .6808  .024 Uiso calc R 1 . . H
  H3B  .4454  .4079  .6108  .024 Uiso calc R 1 . . H
  O3  .28844(9)  .54800(8)  .51066(8)  .0241(2) Uani d . 1 . . O
  H3  .3555  .6091  .5465  .036 Uiso calc R 1 . . H
  C4  .31413(12)  .29497(12)  .34259(11)  .0212(3) Uani d . 1 . . C
  H4A  .2555  .2223  .2779  .025 Uiso calc R 1 . . H
  H4B  .2901  .3866  .2938  .025 Uiso calc R 1 . . H
  O4  .48463(9)  .26867(9)  .36054(8)  .0229(2) Uani d . 1 . . O
  H4  .5088  .2420  .2795  .034 Uiso calc R 1 . . H
  C5  .30529(13)  .16102(12)  .58129(11)  .0217(3) Uani d . 1 . . C
  H5A  .4237  .1639  .6153  .026 Uiso calc R 1 . . H
  H5B  .2528  .1616  .6706  .026 Uiso calc R 1 . . H
  C6  .26376(16)  .02405(13)  .49933(13)  .0325(3) Uani d . 1 . . C
  H6A  .1468  .0194  .4648  .049 Uiso calc R 1 . . H
  H6B  .2970  -.0543  .5664  .049 Uiso calc R 1 . . H
  H6C  .3207  .0189  .4141  .049 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
  C1  .0144(5)  .0243(6)  .0132(5)  .0012(4)  .0038(4)  .0000(4)
  C2  .0156(5)  .0265(6)  .0155(5)  .0006(4)  .0038(4)  .0001(4)
  O2  .0161(4)  .0380(5)  .0202(4)  .0068(3)  .0072(3)  .0060(3)
  C3  .0156(5)  .0270(6)  .0169(5)  .0018(4)  .0028(4)  -.0003(4)
  O3  .0161(4)  .0232(4)  .0321(4)  -.0011(3)  .0015(3)  .0003(3)
  C4  .0164(5)  .0319(6)  .0158(5)  .0030(5)  .0042(4)  .0004(4)
  O4  .0165(4)  .0338(5)  .0199(4)  .0003(3)  .0076(3)  -.0059(3)
  C5  .0218(5)  .0267(6)  .0168(5)  .0050(5)  .0039(4)  .0024(4)
  C6  .0362(7)  .0259(6)  .0348(7)  .0027(5)  .0039(5)  .0007(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
  C1 C4 . 1.525(2) no
  C1 C3 . 1.530(2) no
  C1 C2 . 1.534(2) no
  C1 C5 . 1.542(2) no
  C2 O2 . 1.429(2) no
  C2 H2A .  .99 no
  C2 H2B .  .99 no
  O2 H2 .  .84 no
  C3 O3 . 1.432(2) no
  C3 H3A .  .99 no
  C3 H3B .  .99 no
  O3 H3 .  .84 no
  C4 O4 . 1.434(2) no
  C4 H4A .  .99 no
  C4 H4B .  .99 no
  O4 H4 .  .84 no
  C5 C6 . 1.522(2) no
  C5 H5A .  .99 no
  C5 H5B .  .99 no
  C6 H6A .  .98 no
  C6 H6B .  .98 no
  C6 H6C .  .98 no