#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012837.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_2012837
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o409
_journal_page_last  o415
_publ_section_title
;
Tetrameric triphenylsilanol, (Ph~3~SiOH)~4~, and the adduct
(Ph~3~SiOH)~2~.dimethyl sulfoxide, both at 120 K, and the adduct
(Ph~3~SiOH)~4~.1,4-dioxan at 150 K: interplay of O-H...O and C-H...\p(arene)
interactions
;
loop_
_publ_author_name
  'Bowes, Katharine F.'
  'Glidewell, Christopher'
  'Low, John N.'
_chemical_formula_moiety  '2C18 H16 O Si , C2 H6 O S'
_chemical_formula_sum  'C38 H38 O3 S Si'
_chemical_formula_weight  630.94
_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, -y, -z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z+1/2'
_cell_length_a  16.8842(3)
_cell_length_b  8.5391(2)
_cell_length_c  23.7053(6)
_cell_angle_alpha  90
_cell_angle_beta  96.1310(10)
_cell_angle_gamma  90
_cell_volume  3398.18(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.233
_diffrn_ambient_temperature  120(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 0.13139(3) 0.41615(6) 0.357114(19) 0.02035(14) Uani d . 1 . . Si
  O1 0.13029(7) 0.48115(15) 0.29238(5) 0.0264(3) Uani d . 1 . . O
  C11 0.04453(10) 0.2838(2) 0.36374(7) 0.0207(4) Uani d . 1 . . C
  C12 -0.02876(10) 0.3119(2) 0.33237(7) 0.0262(4) Uani d . 1 . . C
  C13 -0.09327(11) 0.2134(2) 0.33604(8) 0.0310(4) Uani d . 1 . . C
  C14 -0.08579(11) 0.0828(2) 0.37068(8) 0.0298(4) Uani d . 1 . . C
  C15 -0.01394(11) 0.0518(2) 0.40199(8) 0.0291(4) Uani d . 1 . . C
  C16 0.05022(10) 0.1513(2) 0.39863(7) 0.0254(4) Uani d . 1 . . C
  C21 0.13235(10) 0.5825(2) 0.40832(7) 0.0216(4) Uani d . 1 . . C
  C22 0.08744(11) 0.5835(2) 0.45440(7) 0.0242(4) Uani d . 1 . . C
  C23 0.09262(11) 0.7061(2) 0.49301(8) 0.0302(4) Uani d . 1 . . C
  C24 0.14239(11) 0.8306(2) 0.48615(8) 0.0299(4) Uani d . 1 . . C
  C26 0.18275(10) 0.7100(2) 0.40263(7) 0.0271(4) Uani d . 1 . . C
  C25 0.18776(11) 0.8330(2) 0.44069(8) 0.0303(4) Uani d . 1 . . C
  C31 0.22556(10) 0.3029(2) 0.37190(7) 0.0211(4) Uani d . 1 . . C
  C32 0.26853(10) 0.3012(2) 0.42553(7) 0.0240(4) Uani d . 1 . . C
  C33 0.33784(11) 0.2143(2) 0.43617(8) 0.0295(4) Uani d . 1 . . C
  C34 0.36536(12) 0.1268(2) 0.39349(8) 0.0355(5) Uani d . 1 . . C
  C35 0.32367(12) 0.1253(3) 0.34011(8) 0.0384(5) Uani d . 1 . . C
  C36 0.25466(11) 0.2129(2) 0.32953(7) 0.0307(4) Uani d . 1 . . C
  O2 0.0000 0.6504(2) 0.2500 0.0330(4) Uani d S 1 . . O
  S2 0.0168(5) 0.8102(7) 0.2199(3) 0.0301(4) Uani d P 0.25 A -1 S
  C2 0.07645(16) 0.9123(3) 0.27250(9) 0.0488(6) Uani d P 0.50 A -1 C
  S2A -0.0141(5) 0.8095(7) 0.2806(3) 0.0301(4) Uani d P 0.25 A -2 S
  C2A 0.07645(16) 0.9123(3) 0.27250(9) 0.0488(6) Uani d P 0.50 A -2 C
  H1 0.0910 0.5413 0.2769 0.032 Uiso d R 1 . . H
  H12 -0.0346 0.4004 0.3080 0.031 Uiso calc R 1 . . H
  H13 -0.1428 0.2357 0.3147 0.037 Uiso calc R 1 . . H
  H14 -0.1299 0.0149 0.3729 0.036 Uiso calc R 1 . . H
  H15 -0.0084 -0.0377 0.4259 0.035 Uiso calc R 1 . . H
  H16 0.0993 0.1289 0.4206 0.030 Uiso calc R 1 . . H
  H22 0.0526 0.4985 0.4595 0.029 Uiso calc R 1 . . H
  H23 0.0617 0.7041 0.5242 0.036 Uiso calc R 1 . . H
  H24 0.1457 0.9148 0.5125 0.036 Uiso calc R 1 . . H
  H26 0.2144 0.7121 0.3718 0.033 Uiso calc R 1 . . H
  H25 0.2221 0.9189 0.4358 0.036 Uiso calc R 1 . . H
  H32 0.2500 0.3608 0.4553 0.029 Uiso calc R 1 . . H
  H33 0.3664 0.2150 0.4729 0.035 Uiso calc R 1 . . H
  H34 0.4130 0.0675 0.4008 0.043 Uiso calc R 1 . . H
  H35 0.3423 0.0643 0.3107 0.046 Uiso calc R 1 . . H
  H36 0.2265 0.2116 0.2926 0.037 Uiso calc R 1 . . H
  H2A 0.0761 0.8578 0.3089 0.059 Uiso calc PR 0.50 A -1 H
  H2B 0.0556 1.0186 0.2758 0.059 Uiso calc PR 0.50 A -1 H
  H2C 0.1311 0.9176 0.2623 0.059 Uiso calc PR 0.50 A -1 H
  H2D 0.1211 0.8589 0.2943 0.059 Uiso calc PR 0.50 A -2 H
  H2E 0.0725 1.0197 0.2864 0.059 Uiso calc PR 0.50 A -2 H
  H2F 0.0853 0.9143 0.2323 0.059 Uiso calc PR 0.50 A -2 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 0.0197(2) 0.0215(3) 0.0200(2) 0.00171(19) 0.00262(18) 0.00043(18)
  O1 0.0271(6) 0.0295(7) 0.0226(6) 0.0032(5) 0.0031(5) 0.0041(5)
  C11 0.0214(8) 0.0207(9) 0.0202(8) 0.0018(7) 0.0041(7) -0.0032(7)
  C12 0.0246(9) 0.0263(10) 0.0280(9) 0.0028(7) 0.0038(7) 0.0026(7)
  C13 0.0209(9) 0.0397(12) 0.0319(10) 0.0000(8) 0.0004(7) -0.0023(8)
  C14 0.0281(10) 0.0319(11) 0.0306(9) -0.0083(8) 0.0087(8) -0.0066(8)
  C15 0.0342(10) 0.0245(10) 0.0296(9) -0.0019(8) 0.0071(8) 0.0006(7)
  C16 0.0246(9) 0.0254(10) 0.0260(9) 0.0012(7) 0.0016(7) -0.0015(7)
  C21 0.0203(8) 0.0201(9) 0.0238(8) 0.0037(7) -0.0007(7) 0.0021(7)
  C22 0.0252(9) 0.0207(9) 0.0267(9) 0.0010(7) 0.0024(7) 0.0009(7)
  C23 0.0348(10) 0.0279(10) 0.0284(9) 0.0038(8) 0.0054(8) -0.0026(8)
  C24 0.0362(10) 0.0221(10) 0.0300(9) 0.0043(8) -0.0030(8) -0.0044(7)
  C26 0.0252(9) 0.0259(10) 0.0304(9) 0.0015(8) 0.0039(8) 0.0030(7)
  C25 0.0285(9) 0.0207(10) 0.0408(11) -0.0023(8) -0.0007(8) 0.0008(8)
  C31 0.0189(8) 0.0203(9) 0.0246(8) -0.0015(7) 0.0049(7) 0.0013(7)
  C32 0.0253(9) 0.0231(9) 0.0238(9) -0.0003(7) 0.0040(7) 0.0003(7)
  C33 0.0276(9) 0.0322(11) 0.0274(9) 0.0020(8) -0.0023(8) 0.0042(8)
  C34 0.0277(10) 0.0403(12) 0.0387(11) 0.0119(9) 0.0044(8) 0.0050(9)
  C35 0.0360(11) 0.0476(13) 0.0329(10) 0.0166(10) 0.0099(9) -0.0023(9)
  C36 0.0295(9) 0.0382(11) 0.0242(9) 0.0078(8) 0.0013(8) -0.0026(8)
  O2 0.0338(10) 0.0193(10) 0.0437(11) 0.000 -0.0062(8) 0.000
  S2 0.0429(8) 0.0228(6) 0.0246(6) 0.013(3) 0.0042(5) 0.014(2)
  C2 0.0668(16) 0.0334(12) 0.0446(12) -0.0188(11) -0.0016(11) 0.0000(10)
  S2A 0.0429(8) 0.0228(6) 0.0246(6) 0.013(3) 0.0042(5) 0.014(2)
  C2A 0.0668(16) 0.0334(12) 0.0446(12) -0.0188(11) -0.0016(11) 0.0000(10)
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 . 1.6300(12) y
  Si1 C31 . 1.8621(17) no
  Si1 C21 . 1.8673(17) no
  Si1 C11 . 1.8713(17) no
  O1 H1 . 0.890 no
  C11 C12 . 1.395(2) no
  C11 C16 . 1.399(2) no
  C12 C13 . 1.386(3) no
  C12 H12 . 0.9500 no
  C13 C14 . 1.382(3) no
  C13 H13 . 0.9500 no
  C14 C15 . 1.379(3) no
  C14 H14 . 0.9500 no
  C15 C16 . 1.385(3) no
  C15 H15 . 0.9500 no
  C16 H16 . 0.9500 no
  C21 C22 . 1.395(2) no
  C21 C26 . 1.397(2) no
  C22 C23 . 1.387(2) no
  C22 H22 . 0.9500 no
  C23 C24 . 1.375(3) no
  C23 H23 . 0.9500 no
  C24 C25 . 1.387(3) no
  C24 H24 . 0.9500 no
  C26 C25 . 1.382(3) no
  C26 H26 . 0.9500 no
  C25 H25 . 0.9500 no
  C31 C32 . 1.395(2) no
  C31 C36 . 1.395(2) no
  C32 C33 . 1.386(2) no
  C32 H32 . 0.9500 no
  C33 C34 . 1.378(3) no
  C33 H33 . 0.9500 no
  C34 C35 . 1.381(3) no
  C34 H34 . 0.9500 no
  C35 C36 . 1.385(3) no
  C35 H35 . 0.9500 no
  C36 H36 . 0.9500 no
  O2 S2 . 1.579(7) no
  O2 S2A . 1.570(7) no
  S2 C2 . 1.750(8) no
  S2A C2 . 1.791(8) no
  C2 H2A . 0.9800 no
  C2 H2B . 0.9800 no
  C2 H2C . 0.9800 no