#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100342.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_2100342
_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 monohydrate'
_chemical_formula_moiety  'C6 H14 O2, H2 O'
_chemical_formula_sum  'C6 H16 O3'
_chemical_formula_weight  136.19
_chemical_melting_point  314.4
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 2/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y, z-1/2'
_cell_length_a  10.582(2)
_cell_length_b  7.3637(15)
_cell_length_c  10.587(2)
_cell_angle_alpha  90.00
_cell_angle_beta  92.13(3)
_cell_angle_gamma  90.00
_cell_volume  824.4(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  90.0(2)
_exptl_crystal_density_diffrn  1.097
_diffrn_ambient_temperature  90.0(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 0.0141(3) 0.0722(3) 0.4515(3) 0.0301(7) Uani d . 1 . . C
  C2 0.1380(4) 0.0329(3) 0.3833(3) 0.0383(9) Uani d . 1 . . C
  H2A 0.1489 0.1233 0.3166 0.057 Uiso calc R 1 . . H
  H2B 0.1338 -0.0887 0.3458 0.057 Uiso calc R 1 . . H
  H2C 0.2098 0.0393 0.4443 0.057 Uiso calc R 1 . . H
  C3 -0.0955(3) 0.0956(4) 0.3546(3) 0.0442(8) Uani d . 1 . . C
  H3A -0.1719 0.1309 0.3980 0.066 Uiso calc R 1 . . H
  H3B -0.1106 -0.0193 0.3098 0.066 Uiso calc R 1 . . H
  H3C -0.0742 0.1902 0.2938 0.066 Uiso calc R 1 . . H
  O1 0.0351(2) 0.2411(2) 0.51800(19) 0.0372(5) Uani d . 1 . . O
  H1 0.0842 0.3068 0.4774 0.056 Uiso calc R 1 . . H
  C4 0.0052(3) 0.5590(4) 0.0606(3) 0.0303(7) Uani d . 1 . . C
  C5 0.0449(3) 0.7541(3) 0.0291(3) 0.0385(9) Uani d . 1 . . C
  H5A 0.0533 0.8253 0.1072 0.058 Uiso calc R 1 . . H
  H5B -0.0194 0.8095 -0.0276 0.058 Uiso calc R 1 . . H
  H5C 0.1262 0.7519 -0.0123 0.058 Uiso calc R 1 . . H
  C6 -0.1150(3) 0.5629(4) 0.1330(3) 0.0328(7) Uani d . 1 . . C
  H6A -0.1413 0.4383 0.1513 0.049 Uiso calc R 1 . . H
  H6B -0.1817 0.6238 0.0822 0.049 Uiso calc R 1 . . H
  H6C -0.1001 0.6290 0.2125 0.049 Uiso calc R 1 . . H
  O2 0.1026(2) 0.4796(2) 0.14287(19) 0.0337(5) Uani d . 1 . . O
  H2 0.1737 0.4974 0.1124 0.051 Uiso calc R 1 . . H
  O3 0.1415(2) 0.5241(2) 0.3925(2) 0.0314(5) Uani d D 1 . . O
  H31 0.105(2) 0.498(3) 0.3230(15) 0.047 Uiso d D 1 . . H
  H32 0.0915(19) 0.596(3) 0.427(2) 0.047 Uiso d 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
  C1 0.047(2) 0.0172(12) 0.0271(15) 0.0013(13) 0.0111(14) -0.0006(11)
  C2 0.055(3) 0.0238(12) 0.038(2) -0.0003(15) 0.0223(18) 0.0022(12)
  C3 0.064(2) 0.0321(17) 0.0364(17) 0.0093(16) 0.0027(15) 0.0036(14)
  O1 0.0576(15) 0.0184(10) 0.0369(12) -0.0027(9) 0.0176(10) 0.0000(7)
  C4 0.040(2) 0.0216(13) 0.0299(17) -0.0002(12) 0.0096(15) 0.0014(12)
  C5 0.054(2) 0.0194(14) 0.0427(18) -0.0015(14) 0.0062(16) -0.0009(12)
  C6 0.039(2) 0.0338(16) 0.0262(16) 0.0037(15) 0.0061(14) 0.0020(13)
  O2 0.0377(15) 0.0352(11) 0.0284(12) 0.0006(10) 0.0037(10) 0.0038(8)
  O3 0.0391(16) 0.0250(9) 0.0305(14) 0.0028(9) 0.0081(9) -0.0041(8)
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 . 1.442(3) no
  C1 C1 3_556 1.516(5) no
  C1 C3 . 1.529(4) no
  C1 C2 . 1.547(5) 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
  O1 H1 . 0.8400 no
  C4 O2 . 1.447(4) no
  C4 C6 . 1.510(4) no
  C4 C5 . 1.537(4) no
  C4 C4 3_565 1.551(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
  O2 H2 . 0.8400 no
  O3 H31 . 0.842(5) no
  O3 H32 . 0.842(5) no