#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012842.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_2012842
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o439
_journal_page_last  o441
_publ_section_title
;
The low-temperature phase of di-tert-butylsilanediol
;
loop_
_publ_author_name
  'Bats, Jan W.'
  'Scholz, Stefan'
  'Lerner, Hans-Wolfram'
_chemical_formula_moiety  'C8 H20 O2 Si'
_chemical_formula_sum  'C8 H20 O2 Si'
_chemical_formula_weight  176.33
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
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  20.515(3)
_cell_length_b  10.4596(11)
_cell_length_c  20.517(3)
_cell_angle_alpha  90
_cell_angle_beta  104.223(13)
_cell_angle_gamma  90
_cell_volume  4267.5(10)
_cell_formula_units_Z  16
_cell_measurement_temperature  143(2)
_exptl_crystal_density_diffrn  1.098
_diffrn_ambient_temperature  143(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
  Si1 0.28894(4) 0.75857(3) 0.61303(3) 0.01686(10) Uani d . 1 . . Si
  O1 0.29256(7) 0.62510(10) 0.57150(6) 0.0220(2) Uani d D 1 . . O
  O2 0.28272(7) 0.87597(10) 0.55817(6) 0.0243(2) Uani d D 1 . . O
  C1 0.20773(13) 0.75941(12) 0.64191(14) 0.0255(4) Uani d . 1 . . C
  C2 0.15099(14) 0.74981(14) 0.57661(15) 0.0411(6) Uani d . 1 . . C
  H2A 0.1073 0.7493 0.5879 0.062 Uiso calc R 1 . . H
  H2B 0.1563 0.6707 0.5529 0.062 Uiso calc R 1 . . H
  H2C 0.1535 0.8233 0.5477 0.062 Uiso calc R 1 . . H
  C3 0.20292(13) 0.6452(2) 0.68682(14) 0.0461(5) Uani d . 1 . . C
  H3A 0.1577 0.6415 0.6946 0.069 Uiso calc R 1 . . H
  H3B 0.2362 0.6544 0.7299 0.069 Uiso calc R 1 . . H
  H3C 0.2118 0.5662 0.6647 0.069 Uiso calc R 1 . . H
  C4 0.19823(12) 0.8838(2) 0.67781(14) 0.0435(5) Uani d . 1 . . C
  H4A 0.1523 0.8876 0.6836 0.065 Uiso calc R 1 . . H
  H4B 0.2061 0.9569 0.6508 0.065 Uiso calc R 1 . . H
  H4C 0.2303 0.8865 0.7219 0.065 Uiso calc R 1 . . H
  C5 0.37161(9) 0.77310(14) 0.67750(8) 0.0224(3) Uani d . 1 . . C
  C6 0.42666(8) 0.77918(16) 0.63855(9) 0.0315(3) Uani d . 1 . . C
  H6A 0.4708 0.7866 0.6704 0.047 Uiso calc R 1 . . H
  H6B 0.4190 0.8537 0.6087 0.047 Uiso calc R 1 . . H
  H6C 0.4253 0.7012 0.6118 0.047 Uiso calc R 1 . . H
  C7 0.38473(8) 0.65676(14) 0.72479(8) 0.0340(3) Uani d . 1 . . C
  H7A 0.4298 0.6635 0.7550 0.051 Uiso calc R 1 . . H
  H7B 0.3817 0.5783 0.6981 0.051 Uiso calc R 1 . . H
  H7C 0.3511 0.6544 0.7514 0.051 Uiso calc R 1 . . H
  C8 0.37483(8) 0.89540(13) 0.71960(8) 0.0308(3) Uani d . 1 . . C
  H8A 0.4206 0.9067 0.7477 0.046 Uiso calc R 1 . . H
  H8B 0.3433 0.8884 0.7484 0.046 Uiso calc R 1 . . H
  H8C 0.3627 0.9691 0.6896 0.046 Uiso calc R 1 . . H
  Si2 0.36300(3) 0.25476(2) 0.53898(4) 0.01686(11) Uani d . 1 . . Si
  O3 0.31860(6) 0.12732(10) 0.54759(6) 0.0230(2) Uani d D 1 . . O
  O4 0.31156(6) 0.37871(10) 0.52694(6) 0.0240(2) Uani d D 1 . . O
  C9 0.39095(14) 0.23835(13) 0.45899(14) 0.0267(4) Uani d . 1 . . C
  C10 0.32752(12) 0.2239(2) 0.40104(12) 0.0391(4) Uani d . 1 . . C
  H10A 0.3406 0.2139 0.3585 0.059 Uiso calc R 1 . . H
  H10B 0.2993 0.3002 0.3988 0.059 Uiso calc R 1 . . H
  H10C 0.3022 0.1484 0.4089 0.059 Uiso calc R 1 . . H
  C11 0.43529(13) 0.1200(2) 0.45887(12) 0.0448(5) Uani d . 1 . . C
  H11A 0.4421 0.1073 0.4137 0.067 Uiso calc R 1 . . H
  H11B 0.4131 0.0446 0.4719 0.067 Uiso calc R 1 . . H
  H11C 0.4789 0.1326 0.4909 0.067 Uiso calc R 1 . . H
  C12 0.42987(13) 0.3567(2) 0.44440(12) 0.0404(5) Uani d . 1 . . C
  H12A 0.4368 0.3503 0.3989 0.061 Uiso calc R 1 . . H
  H12B 0.4736 0.3609 0.4771 0.061 Uiso calc R 1 . . H
  H12C 0.4040 0.4341 0.4479 0.061 Uiso calc R 1 . . H
  C13 0.42720(8) 0.27410(14) 0.62140(8) 0.0220(3) Uani d . 1 . . C
  C14 0.38811(8) 0.28635(16) 0.67618(8) 0.0305(3) Uani d . 1 . . C
  H14A 0.4198 0.2998 0.7199 0.046 Uiso calc R 1 . . H
  H14B 0.3624 0.2079 0.6776 0.046 Uiso calc R 1 . . H
  H14C 0.3572 0.3592 0.6659 0.046 Uiso calc R 1 . . H
  C15 0.47417(7) 0.15735(14) 0.63764(8) 0.0310(3) Uani d . 1 . . C
  H15A 0.5041 0.1673 0.6826 0.046 Uiso calc R 1 . . H
  H15B 0.5011 0.1509 0.6043 0.046 Uiso calc R 1 . . H
  H15C 0.4472 0.0796 0.6363 0.046 Uiso calc R 1 . . H
  C16 0.46982(8) 0.39531(13) 0.62209(8) 0.0323(3) Uani d . 1 . . C
  H16A 0.4986 0.4085 0.6674 0.049 Uiso calc R 1 . . H
  H16B 0.4401 0.4692 0.6092 0.049 Uiso calc R 1 . . H
  H16C 0.4980 0.3854 0.5901 0.049 Uiso calc R 1 . . H
  H01 0.2684(8) 0.6254(19) 0.5330(6) 0.050(6) Uiso d D 1 . . H
  H02 0.3032(8) 0.9433(11) 0.5658(9) 0.045(5) Uiso d D 1 . . H
  H03 0.2788(6) 0.132(2) 0.5256(11) 0.073(8) Uiso d D 1 . . H
  H04 0.3165(10) 0.4396(14) 0.5533(9) 0.057(6) 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
  Si1 0.0216(3) 0.01234(16) 0.0155(3) 0.00028(11) 0.00241(18) 0.00015(10)
  O1 0.0305(5) 0.0143(4) 0.0183(5) 0.0028(3) 0.0007(4) -0.0022(3)
  O2 0.0346(6) 0.0142(4) 0.0205(5) -0.0051(4) -0.0001(4) 0.0029(3)
  C1 0.0239(10) 0.0267(7) 0.0275(10) 0.0010(5) 0.0095(7) -0.0015(5)
  C2 0.0212(9) 0.0600(13) 0.0421(14) -0.0046(5) 0.0076(9) -0.0045(6)
  C3 0.0521(12) 0.0443(10) 0.0508(12) -0.0017(8) 0.0295(9) 0.0129(8)
  C4 0.0404(10) 0.0408(9) 0.0541(12) 0.0062(7) 0.0206(8) -0.0132(8)
  C5 0.0265(7) 0.0191(4) 0.0195(6) -0.0008(6) 0.0016(5) -0.0018(6)
  C6 0.0234(7) 0.0353(6) 0.0343(8) -0.0010(6) 0.0044(6) -0.0031(7)
  C7 0.0421(9) 0.0274(7) 0.0257(7) 0.0037(6) -0.0046(6) 0.0052(6)
  C8 0.0360(8) 0.0256(6) 0.0273(7) -0.0040(6) 0.0008(6) -0.0073(5)
  Si2 0.0172(3) 0.01248(17) 0.0202(3) 0.00021(9) 0.00327(19) 0.00024(9)
  O3 0.0214(5) 0.0157(4) 0.0291(6) -0.0020(3) 0.0009(4) 0.0030(4)
  O4 0.0224(5) 0.0153(4) 0.0307(6) 0.0031(3) -0.0003(4) -0.0033(4)
  C9 0.0293(10) 0.0232(6) 0.0296(11) 0.0012(5) 0.0108(8) 0.0004(5)
  C10 0.0395(12) 0.0527(8) 0.0243(9) -0.0004(9) 0.0064(8) -0.0084(8)
  C11 0.0525(11) 0.0411(9) 0.0471(12) 0.0162(8) 0.0245(9) -0.0036(8)
  C12 0.0468(11) 0.0412(9) 0.0388(9) -0.0094(7) 0.0210(8) 0.0042(7)
  C13 0.0199(6) 0.0192(4) 0.0244(7) -0.0014(6) 0.0009(5) 0.0005(6)
  C14 0.0339(8) 0.0331(7) 0.0233(7) -0.0022(7) 0.0046(6) -0.0021(6)
  C15 0.0246(7) 0.0275(7) 0.0358(8) 0.0035(5) -0.0021(6) 0.0037(6)
  C16 0.0274(7) 0.0263(6) 0.0393(8) -0.0087(5) 0.0003(6) -0.0027(6)
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
  Si1 O1 . 1.6467(12) ?
  Si1 O2 . 1.6492(12) ?
  Si1 C5 . 1.8833(18) ?
  Si1 C1 . 1.901(3) ?
  O1 H01 . 0.824(9) ?
  O2 H02 . 0.816(9) ?
  C1 C3 . 1.527(3) ?
  C1 C4 . 1.531(3) ?
  C1 C2 . 1.547(4) ?
  C2 H2A . 0.9800 ?
  C2 H2B . 0.9800 ?
  C2 H2C . 0.9800 ?
  C3 H3A . 0.9800 ?
  C3 H3B . 0.9800 ?
  C3 H3C . 0.9800 ?
  C4 H4A . 0.9800 ?
  C4 H4B . 0.9800 ?
  C4 H4C . 0.9800 ?
  C5 C8 . 1.536(2) ?
  C5 C6 . 1.537(2) ?
  C5 C7 . 1.538(2) ?
  C6 H6A . 0.9800 ?
  C6 H6B . 0.9800 ?
  C6 H6C . 0.9800 ?
  C7 H7A . 0.9800 ?
  C7 H7B . 0.9800 ?
  C7 H7C . 0.9800 ?
  C8 H8A . 0.9800 ?
  C8 H8B . 0.9800 ?
  C8 H8C . 0.9800 ?
  Si2 O3 . 1.6483(12) ?
  Si2 O4 . 1.6516(12) ?
  Si2 C9 . 1.875(3) ?
  Si2 C13 . 1.8817(17) ?
  O3 H03 . 0.832(9) ?
  O4 H04 . 0.825(9) ?
  C9 C11 . 1.537(3) ?
  C9 C10 . 1.539(4) ?
  C9 C12 . 1.542(3) ?
  C10 H10A . 0.9800 ?
  C10 H10B . 0.9800 ?
  C10 H10C . 0.9800 ?
  C11 H11A . 0.9800 ?
  C11 H11B . 0.9800 ?
  C11 H11C . 0.9800 ?
  C12 H12A . 0.9800 ?
  C12 H12B . 0.9800 ?
  C12 H12C . 0.9800 ?
  C13 C16 . 1.538(2) ?
  C13 C14 . 1.538(2) ?
  C13 C15 . 1.540(2) ?
  C14 H14A . 0.9800 ?
  C14 H14B . 0.9800 ?
  C14 H14C . 0.9800 ?
  C15 H15A . 0.9800 ?
  C15 H15B . 0.9800 ?
  C15 H15C . 0.9800 ?
  C16 H16A . 0.9800 ?
  C16 H16B . 0.9800 ?
  C16 H16C . 0.9800 ?