#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100341.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_2100341
_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
_symmetry_space_group_name_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  16.333(3)
_cell_length_b  16.145(3)
_cell_length_c  10.916(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.92(3)
_cell_angle_gamma  90.00
_cell_volume  2878.1(9)
_cell_formula_units_Z  16
_cell_measurement_temperature  90.0(2)
_exptl_crystal_density_diffrn  1.091
_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 0.45370(7) 0.40201(7) 0.23245(10) 0.0178(3) Uani d . 1 . . C
  C2 0.40674(8) 0.47298(8) 0.29136(13) 0.0283(3) Uani d . 1 . . C
  H2A 0.3501 0.4730 0.2604 0.042 Uiso calc R 1 . . H
  H2B 0.4329 0.5257 0.2710 0.042 Uiso calc R 1 . . H
  H2C 0.4071 0.4657 0.3805 0.042 Uiso calc R 1 . . H
  C3 0.44061(8) 0.40347(9) 0.09407(12) 0.0280(3) Uani d . 1 . . C
  H3A 0.4745 0.3606 0.0565 0.042 Uiso calc R 1 . . H
  H3B 0.4561 0.4579 0.0622 0.042 Uiso calc R 1 . . H
  H3C 0.3828 0.3928 0.0745 0.042 Uiso calc R 1 . . H
  O1 0.41874(5) 0.32696(5) 0.28176(8) 0.0191(2) Uani d . 1 . . O
  H11 0.4154(10) 0.2922(11) 0.2261(16) 0.043(5) Uiso d . 1 . . H
  C4 0.35623(7) 0.14493(8) -0.08991(11) 0.0208(3) Uani d . 1 . . C
  C5 0.42564(10) 0.20010(13) -0.13186(14) 0.0496(5) Uani d . 1 . . C
  H5A 0.4199 0.2101 -0.2201 0.074 Uiso calc R 1 . . H
  H5B 0.4782 0.1728 -0.1145 0.074 Uiso calc R 1 . . H
  H5C 0.4237 0.2530 -0.0880 0.074 Uiso calc R 1 . . H
  C6 0.35829(11) 0.06215(9) -0.15671(13) 0.0395(4) Uani d . 1 . . C
  H6A 0.3117 0.0282 -0.1316 0.059 Uiso calc R 1 . . H
  H6B 0.4095 0.0333 -0.1362 0.059 Uiso calc R 1 . . H
  H6C 0.3550 0.0717 -0.2453 0.059 Uiso calc R 1 . . H
  C7 0.35679(7) 0.13497(7) 0.05169(10) 0.0185(3) Uani d . 1 . . C
  C8 0.28133(8) 0.08874(8) 0.09625(11) 0.0231(3) Uani d . 1 . . C
  H8A 0.2828 0.0860 0.1859 0.035 Uiso calc R 1 . . H
  H8B 0.2810 0.0325 0.0625 0.035 Uiso calc R 1 . . H
  H8C 0.2318 0.1181 0.0689 0.035 Uiso calc R 1 . . H
  C9 0.43451(8) 0.09308(9) 0.09956(11) 0.0255(3) Uani d . 1 . . C
  H9A 0.4823 0.1252 0.0746 0.038 Uiso calc R 1 . . H
  H9B 0.4379 0.0370 0.0657 0.038 Uiso calc R 1 . . H
  H9C 0.4332 0.0901 0.1892 0.038 Uiso calc R 1 . . H
  O2 0.28017(5) 0.18504(6) -0.12022(8) 0.0234(2) Uani d . 1 . . O
  H21 0.2740(10) 0.1864(10) -0.1932(17) 0.037(5) Uiso d . 1 . . H
  O3 0.35780(6) 0.21601(6) 0.10662(8) 0.0212(2) Uani d . 1 . . O
  H31 0.3154(12) 0.2392(11) 0.0906(16) 0.045(5) Uiso d . 1 . . H
  C10 0.24744(7) 0.29816(7) 0.49416(10) 0.0169(3) Uani d . 1 . . C
  C11 0.31090(8) 0.34145(8) 0.57599(11) 0.0232(3) Uani d . 1 . . C
  H11A 0.3660 0.3272 0.5487 0.035 Uiso calc R 1 . . H
  H11B 0.3043 0.3233 0.6610 0.035 Uiso calc R 1 . . H
  H11C 0.3031 0.4015 0.5708 0.035 Uiso calc R 1 . . H
  C12 0.16208(8) 0.33006(8) 0.52406(12) 0.0235(3) Uani d . 1 . . C
  H12A 0.1610 0.3905 0.5166 0.035 Uiso calc R 1 . . H
  H12B 0.1485 0.3142 0.6080 0.035 Uiso calc R 1 . . H
  H12C 0.1219 0.3059 0.4668 0.035 Uiso calc R 1 . . H
  O4 0.26063(6) 0.32105(5) 0.36831(7) 0.0202(2) Uani d . 1 . . O
  H41 0.3120(11) 0.3245(10) 0.3544(15) 0.040(5) 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 0.0162(6) 0.0182(6) 0.0189(6) -0.0021(5) -0.0018(5) 0.0038(4)
  C2 0.0189(7) 0.0219(7) 0.0440(8) 0.0028(5) 0.0005(6) 0.0016(6)
  C3 0.0274(7) 0.0346(8) 0.0218(7) -0.0100(6) -0.0076(5) 0.0107(5)
  O1 0.0210(5) 0.0197(5) 0.0167(4) -0.0046(3) 0.0018(3) 0.0001(3)
  C4 0.0164(6) 0.0290(7) 0.0170(6) 0.0048(5) -0.0021(4) -0.0018(5)
  C5 0.0339(9) 0.0923(14) 0.0226(7) -0.0244(9) 0.0023(6) 0.0119(8)
  C6 0.0589(10) 0.0388(9) 0.0205(7) 0.0253(7) -0.0093(7) -0.0094(6)
  C7 0.0182(6) 0.0209(6) 0.0163(6) 0.0014(5) -0.0017(4) -0.0029(4)
  C8 0.0212(7) 0.0270(7) 0.0211(6) -0.0025(5) -0.0009(5) 0.0015(5)
  C9 0.0219(7) 0.0340(7) 0.0203(6) 0.0064(5) -0.0033(5) 0.0003(5)
  O2 0.0252(5) 0.0300(5) 0.0148(4) 0.0099(4) -0.0024(4) 0.0004(4)
  O3 0.0213(5) 0.0225(5) 0.0197(4) 0.0012(4) -0.0047(3) -0.0048(3)
  C10 0.0171(6) 0.0216(6) 0.0121(5) -0.0004(5) 0.0018(4) 0.0010(4)
  C11 0.0252(7) 0.0251(7) 0.0191(6) -0.0041(5) -0.0001(5) -0.0024(5)
  C12 0.0216(7) 0.0240(7) 0.0250(6) 0.0029(5) 0.0049(5) 0.0001(5)
  O4 0.0181(5) 0.0283(5) 0.0142(4) -0.0009(4) 0.0016(3) 0.0045(3)
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 . 1.4470(14) no
  C1 C3 . 1.5224(17) no
  C1 C2 . 1.5266(18) no
  C1 C1 2_655 1.554(2) 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 . 0.829(18) no
  C4 O2 . 1.4349(15) no
  C4 C5 . 1.518(2) no
  C4 C6 . 1.5231(19) no
  C4 C7 . 1.5539(16) 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 . 1.4391(15) no
  C7 C9 . 1.5233(17) no
  C7 C8 . 1.5271(17) 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 . 0.802(18) no
  O3 H31 . 0.803(18) no
  C10 O4 . 1.4422(14) no
  C10 C12 . 1.5264(17) no
  C10 C11 . 1.5266(17) no
  C10 C10 7_556 1.562(2) 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 . 0.857(18) no