#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/03/2100340.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_2100340
_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'
_chemical_formula_moiety  'C6 H14 O2'
_chemical_formula_sum  'C6 H14 O2'
_chemical_formula_weight  118.17
_chemical_melting_point  314.2
_symmetry_cell_setting  monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  16.360(3)
_cell_length_b  16.219(3)
_cell_length_c  10.942(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.96(3)
_cell_angle_gamma  90.00
_cell_volume  2903.0(9)
_cell_formula_units_Z  16
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.082
_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 0.45410(9) 0.40173(9) 0.23173(15) 0.0264(4) Uani d . 1 . . C
  C2 0.40691(10) 0.47252(11) 0.2899(2) 0.0441(5) Uani d . 1 . . C
  H2A 0.3501 0.4717 0.2600 0.066 Uiso calc R 1 . . H
  H2B 0.4323 0.5251 0.2681 0.066 Uiso calc R 1 . . H
  H2C 0.4081 0.4661 0.3790 0.066 Uiso calc R 1 . . H
  C3 0.44156(11) 0.40276(12) 0.09436(16) 0.0419(5) Uani d . 1 . . C
  H3A 0.4750 0.3595 0.0575 0.063 Uiso calc R 1 . . H
  H3B 0.4578 0.4566 0.0622 0.063 Uiso calc R 1 . . H
  H3C 0.3838 0.3928 0.0744 0.063 Uiso calc R 1 . . H
  O1 0.41874(6) 0.32727(7) 0.28109(11) 0.0285(3) Uani d . 1 . . O
  H11 0.4150(12) 0.2914(12) 0.2247(19) 0.049(6) Uiso d . 1 . . H
  C4 0.35651(9) 0.14506(10) -0.08927(14) 0.0282(4) Uani d . 1 . . C
  C5 0.42546(13) 0.19988(16) -0.13141(19) 0.0607(7) Uani d . 1 . . C
  H5A 0.4197 0.2096 -0.2195 0.091 Uiso calc R 1 . . H
  H5B 0.4780 0.1729 -0.1140 0.091 Uiso calc R 1 . . H
  H5C 0.4234 0.2527 -0.0880 0.091 Uiso calc R 1 . . H
  C6 0.35862(14) 0.06306(12) -0.15647(18) 0.0542(6) Uani d . 1 . . C
  H6A 0.3119 0.0294 -0.1323 0.081 Uiso calc R 1 . . H
  H6B 0.4095 0.0340 -0.1356 0.081 Uiso calc R 1 . . H
  H6C 0.3559 0.0729 -0.2448 0.081 Uiso calc R 1 . . H
  C7 0.35667(9) 0.13528(9) 0.05157(14) 0.0256(4) Uani d . 1 . . C
  C8 0.28163(10) 0.08893(11) 0.09577(16) 0.0343(4) Uani d . 1 . . C
  H8A 0.2830 0.0862 0.1853 0.051 Uiso calc R 1 . . H
  H8B 0.2816 0.0329 0.0621 0.051 Uiso calc R 1 . . H
  H8C 0.2320 0.1179 0.0683 0.051 Uiso calc R 1 . . H
  C9 0.43405(10) 0.09374(11) 0.09998(16) 0.0368(4) Uani d . 1 . . C
  H9A 0.4818 0.1260 0.0760 0.055 Uiso calc R 1 . . H
  H9B 0.4379 0.0380 0.0658 0.055 Uiso calc R 1 . . H
  H9C 0.4323 0.0905 0.1893 0.055 Uiso calc R 1 . . H
  O2 0.28053(7) 0.18513(7) -0.12021(12) 0.0334(3) Uani d . 1 . . O
  H21 0.2757(12) 0.1876(12) -0.196(2) 0.053(6) Uiso d . 1 . . H
  O3 0.35727(7) 0.21581(7) 0.10653(10) 0.0312(3) Uani d . 1 . . O
  H31 0.3133(14) 0.2391(13) 0.090(2) 0.063(7) Uiso d . 1 . . H
  C10 0.24748(9) 0.29785(10) 0.49399(14) 0.0260(4) Uani d . 1 . . C
  C11 0.31077(10) 0.34099(10) 0.57561(15) 0.0350(4) Uani d . 1 . . C
  H11A 0.3658 0.3263 0.5492 0.052 Uiso calc R 1 . . H
  H11B 0.3037 0.3236 0.6605 0.052 Uiso calc R 1 . . H
  H11C 0.3034 0.4008 0.5695 0.052 Uiso calc R 1 . . H
  C12 0.16219(10) 0.32945(11) 0.52355(17) 0.0366(4) Uani d . 1 . . C
  H12A 0.1608 0.3896 0.5147 0.055 Uiso calc R 1 . . H
  H12B 0.1490 0.3145 0.6077 0.055 Uiso calc R 1 . . H
  H12C 0.1221 0.3046 0.4672 0.055 Uiso calc R 1 . . H
  O4 0.26063(7) 0.32027(7) 0.36847(10) 0.0301(3) Uani d . 1 . . O
  H41 0.3141(13) 0.3219(11) 0.3509(18) 0.048(6) 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
  C1 0.0223(8) 0.0268(8) 0.0299(9) -0.0021(6) -0.0023(6) 0.0056(7)
  C2 0.0279(9) 0.0341(10) 0.0704(15) 0.0050(7) -0.0002(9) -0.0003(9)
  C3 0.0418(11) 0.0503(12) 0.0330(10) -0.0151(8) -0.0124(8) 0.0149(9)
  O1 0.0291(6) 0.0300(7) 0.0264(7) -0.0062(5) 0.0032(5) -0.0003(5)
  C4 0.0218(8) 0.0385(9) 0.0242(9) 0.0066(7) -0.0007(6) -0.0011(7)
  C5 0.0436(12) 0.1069(19) 0.0318(11) -0.0213(11) 0.0057(9) 0.0112(11)
  C6 0.0773(15) 0.0527(13) 0.0321(11) 0.0309(11) -0.0113(10) -0.0109(9)
  C7 0.0250(8) 0.0295(9) 0.0222(8) 0.0025(6) -0.0019(6) -0.0032(7)
  C8 0.0325(9) 0.0404(10) 0.0300(10) -0.0029(7) -0.0020(7) 0.0013(8)
  C9 0.0312(9) 0.0475(11) 0.0314(10) 0.0091(8) -0.0063(7) 0.0006(8)
  O2 0.0337(7) 0.0440(7) 0.0225(7) 0.0135(5) -0.0034(5) 0.0007(5)
  O3 0.0302(6) 0.0343(7) 0.0290(7) 0.0019(5) -0.0058(5) -0.0078(5)
  C10 0.0250(8) 0.0335(9) 0.0194(8) -0.0003(6) 0.0030(6) 0.0004(7)
  C11 0.0388(10) 0.0387(10) 0.0272(9) -0.0058(8) -0.0020(7) -0.0047(8)
  C12 0.0325(10) 0.0376(10) 0.0399(11) 0.0067(7) 0.0082(8) 0.0017(8)
  O4 0.0251(6) 0.0431(7) 0.0223(6) -0.0011(5) 0.0015(5) 0.0076(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 O1 . 1.4474(19) no
  C1 C3 . 1.514(2) no
  C1 C2 . 1.529(2) no
  C1 C1 2_655 1.548(3) 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 H11 . 0.85(2) no
  C4 O2 . 1.4381(18) no
  C4 C5 . 1.514(3) no
  C4 C6 . 1.520(2) no
  C4 C7 . 1.549(2) 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
  C7 O3 . 1.4378(19) no
  C7 C9 . 1.521(2) no
  C7 C8 . 1.525(2) no
  C8 H8A . 0.9800 no
  C8 H8B . 0.9800 no
  C8 H8C . 0.9800 no
  C9 H9A . 0.9800 no
  C9 H9B . 0.9800 no
  C9 H9C . 0.9800 no
  O2 H21 . 0.84(2) no
  O3 H31 . 0.83(2) no
  C10 O4 . 1.4405(18) no
  C10 C11 . 1.526(2) no
  C10 C12 . 1.526(2) no
  C10 C10 7_556 1.560(3) no
  C11 H11A . 0.9800 no
  C11 H11B . 0.9800 no
  C11 H11C . 0.9800 no
  C12 H12A . 0.9800 no
  C12 H12B . 0.9800 no
  C12 H12C . 0.9800 no
  O4 H41 . 0.90(2) no
_cod_database_code 2100340