#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100344.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_2100344
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  689
_journal_page_last  699
_chemical_name_common  'pinacol hemihydrate'
_chemical_formula_moiety  'C6 H14 O2, 0.5(H2 O)'
_chemical_formula_sum  'C6 H15 O2.50'
_chemical_formula_weight  127.18
_chemical_melting_point  '300-302'
_symmetry_cell_setting  Hexagonal
_symmetry_space_group_name_H-M  'P 65 2 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z+2/3'
  '-x+y, -x, z+1/3'
  '-x, -y, z+1/2'
  'y, -x+y, z+1/6'
  'x-y, x, z+5/6'
  'y, x, -z+2/3'
  'x-y, -y, -z'
  '-x, -x+y, -z+1/3'
  '-y, -x, -z+1/6'
  '-x+y, y, -z+1/2'
  'x, x-y, -z+5/6'
_cell_length_a  14.696(2)
_cell_length_b  14.696(2)
_cell_length_c  13.686(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  2559.8(7)
_cell_formula_units_Z  12
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  0.990
_diffrn_ambient_temperature  173(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 0.7636(3) 0.2018(3) 0.9135(3) 0.0750(12) Uani d . 1 . . C
  C2 0.8251(5) 0.1428(4) 0.9278(4) 0.1050(18) Uani d . 1 . . C
  H2A 0.8197 0.1207 0.9961 0.158 Uiso calc R 1 . . H
  H2B 0.8991 0.1894 0.9110 0.158 Uiso calc R 1 . . H
  H2C 0.7955 0.0808 0.8853 0.158 Uiso calc R 1 . . H
  C3 0.6445(4) 0.1272(4) 0.9263(4) 0.1070(18) Uani d . 1 . . C
  H3A 0.6081 0.1676 0.9227 0.161 Uiso calc R 1 . . H
  H3B 0.6311 0.0924 0.9900 0.161 Uiso calc R 1 . . H
  H3C 0.6187 0.0742 0.8744 0.161 Uiso calc R 1 . . H
  C4 0.7889(3) 0.2588(3) 0.8147(2) 0.0726(12) Uani d . 1 . . C
  C5 0.9050(3) 0.3387(4) 0.8069(4) 0.0887(14) Uani d . 1 . . C
  H5A 0.9264 0.3862 0.8633 0.133 Uiso calc R 1 . . H
  H5B 0.9181 0.3794 0.7467 0.133 Uiso calc R 1 . . H
  H5C 0.9455 0.3023 0.8059 0.133 Uiso calc R 1 . . H
  C6 0.7521(4) 0.1832(4) 0.7280(3) 0.0944(16) Uani d . 1 . . C
  H6A 0.7708 0.2233 0.6669 0.142 Uiso calc R 1 . . H
  H6B 0.6757 0.1372 0.7313 0.142 Uiso calc R 1 . . H
  H6C 0.7861 0.1404 0.7302 0.142 Uiso calc R 1 . . H
  O1 0.7982(2) 0.2787(2) 0.98827(17) 0.0755(9) Uani d D 1 . . O
  H1OA 0.780(7) 0.325(6) 0.974(7) 0.120 Uiso d PD 0.50 . . H
  H1OB 0.749(6) 0.236(6) 1.028(6) 0.120 Uiso d PD 0.50 . . H
  O2 0.7290(3) 0.3116(2) 0.8107(2) 0.0873(11) Uani d D 1 . . O
  H2OA 0.744(9) 0.374(5) 0.830(6) 0.120 Uiso d PD 0.50 . . H
  H2OB 0.693(7) 0.302(7) 0.758(5) 0.120 Uiso d PD 0.50 . . H
  O1W 1.045(4) 0.0225(18) 0.9167 0.63(3) Uani d S 1 . . O
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 0.107(3) 0.077(3) 0.050(2) 0.053(3) -0.005(2) 0.000(2)
  C2 0.166(5) 0.119(4) 0.074(3) 0.104(4) 0.007(3) 0.011(3)
  C3 0.100(4) 0.084(3) 0.109(4) 0.025(3) 0.028(3) 0.017(3)
  C4 0.099(3) 0.082(3) 0.047(2) 0.054(2) -0.008(2) -0.0049(19)
  C5 0.077(3) 0.091(3) 0.084(3) 0.032(3) 0.009(2) 0.013(3)
  C6 0.132(4) 0.102(3) 0.056(3) 0.063(3) -0.018(2) -0.021(2)
  O1 0.094(2) 0.096(2) 0.0406(14) 0.0503(18) -0.0018(13) -0.0054(13)
  O2 0.119(3) 0.100(2) 0.0673(19) 0.073(2) -0.0138(16) 0.0029(15)
  O1W 0.81(5) 0.46(2) 0.72(7) 0.41(3) 0.000 -0.23(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
  C1 O1 . 1.417(5) no
  C1 C4 . 1.535(5) no
  C1 C3 . 1.541(7) no
  C1 C2 . 1.547(6) no
  C2 H2A . 0.9800 no
  C2 H2B . 0.9800 no
  C2 H2C . 0.9800 no
  C3 H3A . 0.9800 no
  C3 H3B . 0.9800 no
  C3 H3C . 0.9800 no
  C4 O2 . 1.437(5) no
  C4 C5 . 1.515(6) no
  C4 C6 . 1.527(5) no
  C5 H5A . 0.9800 no
  C5 H5B . 0.9800 no
  C5 H5C . 0.9800 no
  C6 H6A . 0.9800 no
  C6 H6B . 0.9800 no
  C6 H6C . 0.9800 no
  O1 H1OA . 0.87(5) no
  O1 H1OB . 0.87(5) no
  O2 H2OA . 0.87(5) no
  O2 H2OB . 0.87(5) no