#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100343.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_2100343
_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 hexahydrate'
_chemical_formula_moiety  'C6 H14 O2, 6(H2 O)'
_chemical_formula_sum  'C6 H26 O8'
_chemical_formula_weight  226.27
_chemical_melting_point  318.6
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n n m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  '-x+1/2, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, y, -z'
  'x-1/2, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  6.308(2)
_cell_length_b  6.321(2)
_cell_length_c  15.759(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  628.4(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  90.0(2)
_exptl_crystal_density_diffrn  1.196
_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 0.3792(12) 0.5259(13) 0.5000 0.0216(15) Uani d SPDU 0.428(4) . 1 C
  C2 0.3069(18) 0.678(2) 0.4327(6) 0.041(2) Uani d PDU 0.428(4) . 1 C
  H2A 0.1557 0.7082 0.4403 0.062 Uiso calc PR 0.428(4) . 1 H
  H2B 0.3297 0.6151 0.3765 0.062 Uiso calc PR 0.428(4) . 1 H
  H2C 0.3881 0.8097 0.4372 0.062 Uiso calc PR 0.428(4) . 1 H
  O1 0.2599(15) 0.3322(14) 0.5000 0.0257(17) Uani d SPDU 0.428(4) . 1 O
  H1O 0.26(3) 0.27(2) 0.463(4) 0.039 Uiso d PD 0.2140(19) . 1 H
  C1' 0.5260(10) 0.3828(10) 0.5000 0.0261(13) Uani d SPDU 0.572(4) . 2 C
  C2' 0.6451(13) 0.3393(17) 0.4141(4) 0.0407(16) Uani d PDU 0.572(4) . 2 C
  H2'1 0.5571 0.3871 0.3666 0.061 Uiso calc PR 0.572(4) . 2 H
  H2'2 0.6726 0.1874 0.4085 0.061 Uiso calc PR 0.572(4) . 2 H
  H2'3 0.7799 0.4164 0.4137 0.061 Uiso calc PR 0.572(4) . 2 H
  O1' 0.3309(10) 0.2651(12) 0.5000 0.0277(14) Uani d SPDU 0.572(4) . 2 O
  H1O' 0.277(13) 0.246(16) 0.461(3) 0.042 Uiso d PD 0.2860(19) . 2 H
  O2 0.1568(3) 0.1567(3) 0.34129(5) 0.0256(3) Uani d D 1 . . O
  H2W1 0.064(6) 0.066(6) 0.3459(13) 0.038 Uiso d PD 0.50 . . H
  H2W2 0.195(6) 0.194(6) 0.3886(9) 0.038 Uiso d PD 0.50 . . H
  H2W3 0.109(7) 0.258(4) 0.316(3) 0.038 Uiso d PD 0.50 . . H
  H2W4 0.257(4) 0.107(7) 0.315(3) 0.038 Uiso d PD 0.50 . . H
  O3 0.0000 0.5000 0.2506(2) 0.0259(3) Uani d SD 1 . . O
  H3W1 0.051(4) 0.396(5) 0.277(3) 0.039 Uiso d PD 0.50 . . H
  H3W2 0.102(5) 0.549(5) 0.223(3) 0.039 Uiso d PD 0.50 . . 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 0.017(3) 0.025(4) 0.022(3) -0.001(3) 0.000 0.000
  C2 0.040(5) 0.041(4) 0.043(4) 0.012(3) 0.003(3) 0.018(3)
  O1 0.026(4) 0.026(3) 0.025(4) -0.007(3) 0.000 0.000
  C1' 0.024(3) 0.033(3) 0.021(2) -0.001(2) 0.000 0.000
  C2' 0.032(3) 0.051(4) 0.039(3) 0.006(3) 0.012(3) -0.016(3)
  O1' 0.029(3) 0.030(3) 0.024(3) -0.006(2) 0.000 0.000
  O2 0.0308(10) 0.0296(11) 0.0164(4) -0.0008(4) -0.0001(7) -0.0003(7)
  O3 0.0320(14) 0.0285(15) 0.0171(6) 0.0006(14) 0.000 0.000
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 . 1.437(10) no
  C1 C2 . 1.503(10) no
  C1 C2 6_556 1.503(10) no
  C1 C1 5_666 1.559(15) no
  C2 H2A . 0.9800 no
  C2 H2B . 0.9800 no
  C2 H2C . 0.9800 no
  O1 H1O . 0.72(5) no
  O1 H1O' . 0.83(9) no
  C1' O1' . 1.438(8) no
  C1' C1' 5_666 1.517(13) no
  C1' C2' . 1.572(7) no
  C1' C2' 6_556 1.572(7) no
  C2' H2'1 . 0.9800 no
  C2' H2'2 . 0.9800 no
  C2' H2'3 . 0.9800 no
  O1' H1O . 0.74(15) no
  O1' H1O' . 0.72(5) no
  O2 H2W1 . 0.821(13) no
  O2 H2W2 . 0.817(12) no
  O2 H2W3 . 0.816(12) no
  O2 H2W4 . 0.816(12) no
  O3 H3W1 . 0.838(13) no
  O3 H3W2 . 0.838(13) no