#------------------------------------------------------------------------------
#$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $
#$Revision: 120677 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060504.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_4060504
loop_
_publ_author_name
'Quebatte, Laurent'
'Solari, Euro'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
A Bimetallic Ruthenium Ethylene Complex as a Catalyst Precursor for the Kharasch
;
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_sum            'C26 H30 O Si'
_chemical_formula_weight         386.59
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.307(4)
_cell_angle_beta                 113.666(4)
_cell_angle_gamma                99.323(4)
_cell_formula_units_Z            2
_cell_length_a                   9.692(2)
_cell_length_b                   11.462(3)
_cell_length_c                   11.968(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1163.2(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.104
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4060504
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.64577(6) 0.31792(5) 0.30694(5) 0.04554(17) Uani 1 1 d . . .
C1 C 0.7927(2) 0.22641(18) 0.32181(18) 0.0489(4) Uani 1 1 d . . .
C2 C 0.7719(3) 0.11280(19) 0.3491(2) 0.0627(6) Uani 1 1 d . . .
H2 H 0.6842 0.0836 0.3602 0.075 Uiso 1 1 calc R . .
C3 C 0.8764(4) 0.0429(2) 0.3602(3) 0.0782(7) Uani 1 1 d . . .
H3 H 0.8590 -0.0326 0.3781 0.094 Uiso 1 1 calc R . .
C4 C 1.0056(4) 0.0843(3) 0.3450(3) 0.0853(9) Uani 1 1 d . . .
H4 H 1.0769 0.0372 0.3529 0.102 Uiso 1 1 calc R . .
C5 C 1.0313(3) 0.1958(3) 0.3178(3) 0.0830(8) Uani 1 1 d . . .
H5 H 1.1198 0.2238 0.3074 0.100 Uiso 1 1 calc R . .
C6 C 0.9249(3) 0.2664(2) 0.3060(2) 0.0632(6) Uani 1 1 d . . .
H6 H 0.9426 0.3414 0.2873 0.076 Uiso 1 1 calc R . .
C7 C 0.7075(2) 0.46393(17) 0.26915(18) 0.0456(4) Uani 1 1 d . . .
C8 C 0.7977(3) 0.56935(19) 0.3648(2) 0.0579(5) Uani 1 1 d . . .
H8 H 0.8270 0.5666 0.4482 0.070 Uiso 1 1 calc R . .
C9 C 0.8447(3) 0.6776(2) 0.3386(3) 0.0676(6) Uani 1 1 d . . .
H9 H 0.9054 0.7466 0.4042 0.081 Uiso 1 1 calc R . .
C10 C 0.8022(3) 0.6836(2) 0.2163(3) 0.0692(6) Uani 1 1 d . . .
H10 H 0.8323 0.7570 0.1986 0.083 Uiso 1 1 calc R . .
C11 C 0.7150(3) 0.5812(2) 0.1200(2) 0.0714(7) Uani 1 1 d . . .
H11 H 0.6876 0.5846 0.0368 0.086 Uiso 1 1 calc R . .
C12 C 0.6680(3) 0.4727(2) 0.1466(2) 0.0608(5) Uani 1 1 d . . .
H12 H 0.6082 0.4039 0.0805 0.073 Uiso 1 1 calc R . .
C13 C 0.4519(2) 0.22755(18) 0.17729(18) 0.0495(4) Uani 1 1 d . . .
C14 C 0.3196(3) 0.2670(2) 0.1621(2) 0.0679(6) Uani 1 1 d . . .
H14 H 0.3285 0.3385 0.2168 0.082 Uiso 1 1 calc R . .
C15 C 0.1739(3) 0.2032(3) 0.0678(3) 0.0790(7) Uani 1 1 d . . .
H15 H 0.0871 0.2325 0.0592 0.095 Uiso 1 1 calc R . .
C16 C 0.1578(3) 0.0973(2) -0.0125(2) 0.0717(7) Uani 1 1 d . . .
H16 H 0.0600 0.0537 -0.0751 0.086 Uiso 1 1 calc R . .
C17 C 0.2836(4) 0.0566(3) -0.0006(3) 0.0937(10) Uani 1 1 d . . .
H17 H 0.2727 -0.0155 -0.0555 0.112 Uiso 1 1 calc R . .
C18 C 0.4302(3) 0.1206(3) 0.0927(3) 0.0839(8) Uani 1 1 d . . .
H18 H 0.5160 0.0909 0.0986 0.101 Uiso 1 1 calc R . .
C19 C 0.6248(2) 0.35325(18) 0.45536(19) 0.0511(5) Uani 1 1 d . . .
H19 H 0.5455 0.3902 0.4534 0.061 Uiso 1 1 calc R . .
C20 C 0.7105(3) 0.3313(2) 0.5628(2) 0.0586(5) Uani 1 1 d . . .
H20 H 0.7901 0.2951 0.5643 0.070 Uiso 1 1 calc R . .
C21 C 0.6950(3) 0.3581(2) 0.6847(2) 0.0622(6) Uani 1 1 d . . .
C22 C 0.8504(3) 0.4397(3) 0.7892(3) 0.0907(9) Uani 1 1 d . . .
H22A H 0.8760 0.5139 0.7664 0.136 Uiso 1 1 calc R . .
H22B H 0.9309 0.3975 0.7998 0.136 Uiso 1 1 calc R . .
H22C H 0.8415 0.4586 0.8668 0.136 Uiso 1 1 calc R . .
C23 C 0.6445(4) 0.2387(3) 0.7165(3) 0.0861(9) Uani 1 1 d . . .
C24 C 0.7649(5) 0.1624(4) 0.7318(4) 0.1255(15) Uani 1 1 d . . .
H24A H 0.8634 0.2079 0.7995 0.188 Uiso 1 1 calc R . .
H24B H 0.7757 0.1440 0.6551 0.188 Uiso 1 1 calc R . .
H24C H 0.7306 0.0877 0.7504 0.188 Uiso 1 1 calc R . .
C25 C 0.4809(4) 0.1672(3) 0.6072(4) 0.1104(12) Uani 1 1 d . . .
H25A H 0.4491 0.0898 0.6220 0.166 Uiso 1 1 calc R . .
H25B H 0.4874 0.1544 0.5284 0.166 Uiso 1 1 calc R . .
H25C H 0.4063 0.2139 0.6044 0.166 Uiso 1 1 calc R . .
C26 C 0.6297(6) 0.2659(4) 0.8421(4) 0.1353(16) Uani 1 1 d . . .
H26A H 0.7307 0.3039 0.9105 0.203 Uiso 1 1 calc R . .
H26B H 0.5869 0.1909 0.8556 0.203 Uiso 1 1 calc R . .
H26C H 0.5624 0.3197 0.8376 0.203 Uiso 1 1 calc R . .
O1 O 0.5805(2) 0.42755(16) 0.67083(18) 0.0745(5) Uani 1 1 d . . .
H1 H 0.4931 0.3815 0.6318 0.112 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si1 0.0512(3) 0.0430(3) 0.0415(3) 0.0086(2) 0.0212(2) 0.0089(2)
C1 0.0541(11) 0.0472(10) 0.0420(10) 0.0060(8) 0.0203(8) 0.0112(8)
C2 0.0682(14) 0.0468(11) 0.0669(14) 0.0110(10) 0.0255(11) 0.0125(10)
C3 0.0917(19) 0.0566(14) 0.0743(17) 0.0104(12) 0.0232(14) 0.0289(13)
C4 0.094(2) 0.094(2) 0.0641(16) 0.0064(14) 0.0242(14) 0.0570(17)
C5 0.0695(16) 0.119(2) 0.0705(16) 0.0198(16) 0.0375(13) 0.0364(16)
C6 0.0638(13) 0.0741(15) 0.0588(13) 0.0198(11) 0.0322(11) 0.0190(11)
C7 0.0449(10) 0.0456(10) 0.0459(10) 0.0110(8) 0.0197(8) 0.0111(8)
C8 0.0659(13) 0.0499(11) 0.0499(11) 0.0083(9) 0.0215(10) 0.0079(10)
C9 0.0719(15) 0.0467(12) 0.0784(16) 0.0088(11) 0.0331(13) 0.0064(10)
C10 0.0679(14) 0.0591(14) 0.0961(19) 0.0375(13) 0.0433(14) 0.0192(11)
C11 0.0715(15) 0.0852(17) 0.0623(14) 0.0374(13) 0.0284(12) 0.0159(13)
C12 0.0643(13) 0.0631(13) 0.0467(11) 0.0140(10) 0.0202(10) 0.0049(10)
C13 0.0543(11) 0.0466(10) 0.0469(10) 0.0109(8) 0.0243(9) 0.0065(8)
C14 0.0597(13) 0.0674(14) 0.0653(14) -0.0021(11) 0.0255(11) 0.0100(11)
C15 0.0545(13) 0.103(2) 0.0679(16) 0.0068(14) 0.0239(12) 0.0120(13)
C16 0.0608(14) 0.0763(16) 0.0555(13) 0.0077(12) 0.0158(11) -0.0069(12)
C17 0.088(2) 0.0775(18) 0.0741(18) -0.0196(14) 0.0108(15) 0.0155(15)
C18 0.0707(16) 0.0849(18) 0.0688(16) -0.0145(13) 0.0146(13) 0.0249(14)
C19 0.0576(11) 0.0526(11) 0.0494(11) 0.0133(9) 0.0272(9) 0.0197(9)
C20 0.0672(13) 0.0665(13) 0.0570(12) 0.0196(10) 0.0359(11) 0.0286(11)
C21 0.0703(14) 0.0717(14) 0.0565(12) 0.0174(11) 0.0348(11) 0.0291(12)
C22 0.0760(17) 0.113(2) 0.0599(15) -0.0057(15) 0.0222(13) 0.0115(16)
C23 0.124(2) 0.0903(19) 0.098(2) 0.0481(17) 0.083(2) 0.0553(19)
C24 0.185(4) 0.127(3) 0.162(4) 0.099(3) 0.122(3) 0.107(3)
C25 0.117(3) 0.082(2) 0.135(3) 0.015(2) 0.076(2) -0.0144(19)
C26 0.206(5) 0.170(4) 0.129(3) 0.088(3) 0.133(3) 0.097(4)
O1 0.0887(12) 0.0779(11) 0.0815(12) 0.0221(9) 0.0516(11) 0.0448(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C19 1.856(2) . ?
Si1 C1 1.871(2) . ?
Si1 C7 1.871(2) . ?
Si1 C13 1.876(2) . ?
C1 C6 1.385(3) . ?
C1 C2 1.396(3) . ?
C2 C3 1.369(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.358(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.385(3) . ?
C7 C8 1.393(3) . ?
C8 C9 1.379(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.381(3) . ?
C13 C18 1.384(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.338(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.312(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.513(3) . ?
C20 H20 0.9300 . ?
C21 O1 1.440(3) . ?
C21 C22 1.537(4) . ?
C21 C23 1.536(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.539(4) . ?
C23 C26 1.553(4) . ?
C23 C25 1.569(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O1 H1 0.8200 . ?
_journal_paper_doi 10.1021/om050034l