#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010441.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_2010441
_journal_name_full  'Acta Crystallographica'
_journal_year  1995
_journal_volume  C51
_journal_page_first  193
_journal_page_last  195
_publ_section_title
;
(\h-Cyclopentadienyl)[2-(1,1-diphenylethyl-C^2^)phenyl-
C^1^]oxo(trimethylsilylmethylthio)tungsten, C~29~H~32~OSSiW
;
loop_
_publ_author_name
  'Brunet, Nathalie'
  'Legzdins, Peter'
  'Trotter, James'
  'Yee, Vivien C.'
_chemical_formula_moiety  'C29 H32 O S Si W'
_chemical_formula_sum  'C29 H32 O S Si W'
_chemical_formula_structural
;
(C5 H5) W O (S C H2 Si (C H3)3) (C H2 C (C6 H5)2 C6 H4)
;
_chemical_formula_weight  640.57
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  -x,-y,-z
_cell_length_a  9.415(2)
_cell_length_b  11.539(3)
_cell_length_c  13.388(2)
_cell_angle_alpha  72.180(10)
_cell_angle_beta  79.370(10)
_cell_angle_gamma  76.90(3)
_cell_volume  1338.2(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  294
_exptl_crystal_density_diffrn  1.60
_diffrn_ambient_temperature  294
_refine_ls_R_factor_obs  .027
_refine_ls_wR_factor_obs  .032
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  W .28980(2) .013770(10)
  .164760(10)
  .032
  S .19993(12) .20583(9) .21432(8) .042
  Si .20743(15) .47831(11) .12039(11) .050
  O .4570(3) .0530(3) .1107(2) .045
  C1 .1403(7) -.1153(5) .1307(5) .067
  C2 .0393(5) -.0165(7) .1532(4) .067
  C3 .0722(7) .0899(5) .0775(5) .071
  C4 .1884(7) .0564(7) .0070(4) .075
  C5 .2342(6) -.0686(6) .0403(4) .064
  C6 .2465(6) .3228(4) .0932(4) .053
  C7 .3057(7) .4703(6) .2294(5) .076
  C8 .0065(7) .5250(6) .1557(6) .083
  C9 .2730(9) .5906(6) -.0028(6) .090
  C10 .2471(4) -.0290(3) .3399(3) .035
  C11 .2475(4) -.1659(3) .4040(3) .034
  C12 .3684(4) -.2360(4) .3414(3) .036
  C13 .3983(4) -.1753(4) .2341(3) .036
  C14 .5104(5) -.2353(4) .1725(3) .046
  C15 .5905(5) -.3505(5) .2150(4) .053
  C16 .5602(5) -.4096(4) .3213(4) .052
  C17 .4500(5) -.3528(4) .3836(3) .046
  C18 .0982(4) -.2034(4) .4099(3) .039
  C19 -.0333(5) -.1217(4) .4254(4) .051
  C20 -.1674(5) -.1513(6) .4293(5) .067
  C21 -.1759(6) -.2662(7) .4203(6) .082
  C22 -.0498(6) -.3474(6) .4073(6) .076
  C23 .0874(5) -.3176(4) .4031(4) .053
  C24 .2848(4) -.1837(4) .5160(3) .037
  C25 .4203(5) -.1622(4) .5268(3) .047
  C26 .4572(6) -.1738(5) .6249(4) .060
  C27 .3600(6) -.2063(6) .7148(4) .065
  C28 .2266(6) -.2288(5) .7062(3) .060
  C29 .1890(5) -.2196(4) .6071(3) .048
  Cp .1349 -.0108 .0817 .07
  H1 .145 -.202 .170 .080
  H2 -.040 -.021 .211 .081
  H3 .022 .174 .075 .085
  H4 .231 .112 -.056 .089
  H5 .317 -.117 .007 .076
  H6a .351 .302 .068 .066
  H6b .188 .325 .039 .066
  H7a .285 .551 .243 .094
  H7b .273 .408 .293 .094
  H7c .412 .447 .210 .094
  H8a -.013 .606 .170 .104
  H8b -.045 .530 .097 .104
  H8c -.028 .464 .219 .104
  H9a .254 .673 .008 .112
  H9b .379 .565 -.021 .112
  H9c .221 .593 -.060 .112
  H10a .322 .000 .363 .043
  H10b .150 .018 .358 .043
  H14 .532 -.195 .098 .056
  H15 .668 -.390 .171 .063
  H16 .616 -.491 .352 .063
  H17 .429 -.395 .458 .055
  H19 -.029 -.042 .434 .062
  H20 -.257 -.092 .438 .081
  H21 -.271 -.288 .423 .098
  H22 -.055 -.428 .401 .092
  H23 .176 -.378 .395 .064
  H25 .490 -.139 .464 .056
  H26 .552 -.159 .631 .072
  H27 .386 -.213 .784 .078
  H28 .158 -.251 .769 .072
  H29 .096 -.238 .602 .057
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
  ? ? ? ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  W S 2.4310(10)
  yes
  W O 1.706(3) yes
  W C10 2.222(3) yes
  W C13 2.183(4) yes
  W C1 2.452(6) no
  W C2 2.500(5) no
  W C3 2.403(7) no
  W C4 2.347(6) no
  W C5 2.339(6) no
  W Cp 2.103(3) yes
  S C6 1.819(5) yes
  Si C6 1.881(5) yes
  Si C7 1.836(6) yes
  Si C8 1.859(6) yes
  Si C9 1.860(7) yes
  C1 C2 1.381(8) no
  C1 C5 1.400(8) no
  C2 C3 1.388(9) no
  C3 C4 1.374(9) no
  C4 C5 1.364(9) no
  C10 C11 1.549(5) no
  C11 C12 1.516(5) no
  C11 C18 1.544(5) no
  C11 C24 1.545(5) no
  C12 C13 1.399(5) no
  C12 C17 1.397(6) no
  C13 C14 1.404(5) no
  C14 C15 1.379(6) no
  C15 C16 1.384(7) no
  C16 C17 1.382(6) no
  C18 C19 1.400(6) no
  C18 C23 1.376(6) no
  C19 C20 1.369(6) no
  C20 C21 1.389(9) no
  C21 C22 1.355(9) no
  C22 C23 1.397(7) no
  C24 C25 1.394(5) no
  C24 C29 1.388(6) no
  C25 C26 1.380(6) no
  C26 C27 1.378(8) no
  C27 C28 1.370(8) no
  C28 C29 1.402(6) no