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#$Date: 2017-01-26 12:50:17 +0000 (Thu, 26 Jan 2017) $
#$Revision: 190978 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010441.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
loop_
_publ_author_name
'Brunet, Nathalie'
'Legzdins, Peter'
'Trotter, James'
'Yee, Vivien C.'
_publ_section_title
;
(\h-Cyclopentadienyl)[2-(1,1-diphenylethyl-C^2^)phenyl-
C^1^]oxo(trimethylsilylmethylthio)tungsten, C~29~H~32~OSSiW
;
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              193
_journal_page_last               195
_journal_paper_doi               10.1107/S0108270194007079
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '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_sum            'C29 H32 O S Si W'
_chemical_formula_weight         640.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.180(10)
_cell_angle_beta                 79.370(10)
_cell_angle_gamma                76.90(3)
_cell_formula_units_Z            2
_cell_length_a                   9.415(2)
_cell_length_b                   11.539(3)
_cell_length_c                   13.388(2)
_cell_measurement_temperature    294
_cell_volume                     1338.2(5)
_diffrn_ambient_temperature      294
_exptl_crystal_density_diffrn    1.60
_refine_ls_R_factor_obs          .027
_refine_ls_wR_factor_obs         .032
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-26

 Marking atom 'Cp' as a dummy atom.

 Antanas Vaitkus,
 2017-01-26
;
_cod_database_code               2010441
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
W W .28980(2) .013770(10) .164760(10) .032 ?
S S .19993(12) .20583(9) .21432(8) .042 ?
Si Si .20743(15) .47831(11) .12039(11) .050 ?
O O .4570(3) .0530(3) .1107(2) .045 ?
C1 C .1403(7) -.1153(5) .1307(5) .067 ?
C2 C .0393(5) -.0165(7) .1532(4) .067 ?
C3 C .0722(7) .0899(5) .0775(5) .071 ?
C4 C .1884(7) .0564(7) .0070(4) .075 ?
C5 C .2342(6) -.0686(6) .0403(4) .064 ?
C6 C .2465(6) .3228(4) .0932(4) .053 ?
C7 C .3057(7) .4703(6) .2294(5) .076 ?
C8 C .0065(7) .5250(6) .1557(6) .083 ?
C9 C .2730(9) .5906(6) -.0028(6) .090 ?
C10 C .2471(4) -.0290(3) .3399(3) .035 ?
C11 C .2475(4) -.1659(3) .4040(3) .034 ?
C12 C .3684(4) -.2360(4) .3414(3) .036 ?
C13 C .3983(4) -.1753(4) .2341(3) .036 ?
C14 C .5104(5) -.2353(4) .1725(3) .046 ?
C15 C .5905(5) -.3505(5) .2150(4) .053 ?
C16 C .5602(5) -.4096(4) .3213(4) .052 ?
C17 C .4500(5) -.3528(4) .3836(3) .046 ?
C18 C .0982(4) -.2034(4) .4099(3) .039 ?
C19 C -.0333(5) -.1217(4) .4254(4) .051 ?
C20 C -.1674(5) -.1513(6) .4293(5) .067 ?
C21 C -.1759(6) -.2662(7) .4203(6) .082 ?
C22 C -.0498(6) -.3474(6) .4073(6) .076 ?
C23 C .0874(5) -.3176(4) .4031(4) .053 ?
C24 C .2848(4) -.1837(4) .5160(3) .037 ?
C25 C .4203(5) -.1622(4) .5268(3) .047 ?
C26 C .4572(6) -.1738(5) .6249(4) .060 ?
C27 C .3600(6) -.2063(6) .7148(4) .065 ?
C28 C .2266(6) -.2288(5) .7062(3) .060 ?
C29 C .1890(5) -.2196(4) .6071(3) .048 ?
Cp . .1349 -.0108 .0817 .07 dum
H1 H .145 -.202 .170 .080 ?
H2 H -.040 -.021 .211 .081 ?
H3 H .022 .174 .075 .085 ?
H4 H .231 .112 -.056 .089 ?
H5 H .317 -.117 .007 .076 ?
H6a H .351 .302 .068 .066 ?
H6b H .188 .325 .039 .066 ?
H7a H .285 .551 .243 .094 ?
H7b H .273 .408 .293 .094 ?
H7c H .412 .447 .210 .094 ?
H8a H -.013 .606 .170 .104 ?
H8b H -.045 .530 .097 .104 ?
H8c H -.028 .464 .219 .104 ?
H9a H .254 .673 .008 .112 ?
H9b H .379 .565 -.021 .112 ?
H9c H .221 .593 -.060 .112 ?
H10a H .322 .000 .363 .043 ?
H10b H .150 .018 .358 .043 ?
H14 H .532 -.195 .098 .056 ?
H15 H .668 -.390 .171 .063 ?
H16 H .616 -.491 .352 .063 ?
H17 H .429 -.395 .458 .055 ?
H19 H -.029 -.042 .434 .062 ?
H20 H -.257 -.092 .438 .081 ?
H21 H -.271 -.288 .423 .098 ?
H22 H -.055 -.428 .401 .092 ?
H23 H .176 -.378 .395 .064 ?
H25 H .490 -.139 .464 .056 ?
H26 H .552 -.159 .631 .072 ?
H27 H .386 -.213 .784 .078 ?
H28 H .158 -.251 .769 .072 ?
H29 H .096 -.238 .602 .057 ?
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