#------------------------------------------------------------------------------
#$Date: 2017-02-15 12:45:15 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062347.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_4062347
loop_
_publ_author_name
'Burgio, James'
'Yardy, Nicholas M.'
'Petersen, Jeffrey L.'
'Lemke, Frederick R.'
_publ_section_title
;
 Facile Synthesis and Structures of η⁶-Arene Bis(silyl) Complexes of
 Ruthenium(II): (η⁶-arene)Ru(PPh₃)(SiX₃)₂
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              4928
_journal_page_last               4932
_journal_paper_doi               10.1021/om034009w
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C30 H39 P Ru Si2'
_chemical_formula_weight         587.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2120(10)
_cell_length_b                   15.1020(10)
_cell_length_c                   17.6690(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2870.3(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.360
_refine_ls_R_factor_obs          0.0367
_refine_ls_wR_factor_obs         0.0638
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062347
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru Ru -0.00655(3) 0.22287(2) 0.23980(2) 0.03108(9) Uani 1 d . .
P P -0.15885(8) 0.11583(6) 0.21943(5) 0.0286(2) Uani 1 d . .
Si1 Si 0.15728(9) 0.11574(8) 0.24265(6) 0.0384(3) Uani 1 d . .
Si2 Si -0.02287(11) 0.24083(7) 0.10028(6) 0.0404(3) Uani 1 d . .
C1 C -0.0927(5) 0.3067(3) 0.3181(3) 0.071(2) Uani 1 d . .
H1A H -0.1704(5) 0.2977(3) 0.3259(3) 0.085 Uiso 1 calc R .
C2 C -0.0817(5) 0.3603(3) 0.2573(3) 0.0648(14) Uani 1 d . .
H2A H -0.1508(5) 0.3901(3) 0.2262(3) 0.078 Uiso 1 calc R .
C3 C 0.0319(5) 0.3695(3) 0.2428(3) 0.0664(15) Uani 1 d . .
H3A H 0.0388(5) 0.4041(3) 0.2007(3) 0.080 Uiso 1 calc R .
C4 C 0.1356(5) 0.3278(3) 0.2901(3) 0.0670(14) Uani 1 d . .
H4A H 0.2123(5) 0.3355(3) 0.2805(3) 0.080 Uiso 1 calc R .
C5 C 0.1260(5) 0.2744(4) 0.3522(3) 0.0724(14) Uani 1 d . .
H5A H 0.1955(5) 0.2447(4) 0.3829(3) 0.087 Uiso 1 calc R .
C6 C 0.0123(6) 0.2655(3) 0.3682(3) 0.076(2) Uani 1 d . .
H6A H 0.0058(6) 0.2328(3) 0.4114(3) 0.092 Uiso 1 calc R .
C7 C 0.1539(4) 0.0353(3) 0.1600(2) 0.0494(11) Uani 1 d . .
H7A H 0.2293(10) 0.0013(11) 0.1731(7) 0.059 Uiso 1 calc R .
H7B H 0.1467(22) 0.0675(3) 0.1121(4) 0.059 Uiso 1 calc R .
H7C H 0.0841(13) -0.0038(10) 0.1529(9) 0.059 Uiso 1 calc R .
C8 C 0.3168(4) 0.1701(3) 0.2575(3) 0.0680(14) Uani 1 d . .
H8A H 0.3765(6) 0.1258(4) 0.2542(16) 0.082 Uiso 1 calc R .
H8B H 0.3422(12) 0.1978(16) 0.3085(7) 0.082 Uiso 1 calc R .
H8C H 0.3116(7) 0.2139(13) 0.2173(10) 0.082 Uiso 1 calc R .
C9 C 0.1956(4) 0.0412(3) 0.3336(2) 0.0561(12) Uani 1 d . .
H9A H 0.2712(13) 0.0096(13) 0.3372(8) 0.067 Uiso 1 calc R .
H9B H 0.1291(12) -0.0002(11) 0.3294(7) 0.067 Uiso 1 calc R .
H9C H 0.2057(23) 0.0768(3) 0.3800(3) 0.067 Uiso 1 calc R .
C10 C -0.0923(4) 0.1573(3) 0.0209(2) 0.0480(10) Uani 1 d . .
H10A H -0.0826(20) 0.1777(8) -0.0285(3) 0.058 Uiso 1 calc R .
H10B H -0.1791(6) 0.1501(12) 0.0164(10) 0.058 Uiso 1 calc R .
H10C H -0.0505(15) 0.1016(5) 0.0343(7) 0.058 Uiso 1 calc R .
C11 C -0.1202(5) 0.3415(3) 0.0545(3) 0.080(2) Uani 1 d . .
H11A H -0.1098(22) 0.3528(12) 0.0033(8) 0.096 Uiso 1 calc R .
H11B H -0.0933(19) 0.3923(5) 0.0877(9) 0.096 Uiso 1 calc R .
H11C H -0.2062(6) 0.3300(8) 0.0496(16) 0.096 Uiso 1 calc R .
C12 C 0.1313(4) 0.2698(3) 0.0811(2) 0.0631(12) Uani 1 d . .
H12A H 0.1170(5) 0.2865(17) 0.0268(5) 0.076 Uiso 1 calc R .
H12B H 0.1855(10) 0.2193(6) 0.0923(15) 0.076 Uiso 1 calc R .
H12C H 0.1693(12) 0.3182(12) 0.1144(11) 0.076 Uiso 1 calc R .
C13 C -0.2067(3) 0.0954(2) 0.3103(2) 0.0313(8) Uani 1 d . .
C14 C -0.1167(4) 0.0748(3) 0.3809(2) 0.0431(10) Uani 1 d . .
H14A H -0.0337(4) 0.0712(3) 0.3812(2) 0.052 Uiso 1 calc R .
C15 C -0.1482(4) 0.0598(3) 0.4498(2) 0.0489(11) Uani 1 d . .
H15A H -0.0866(4) 0.0460(3) 0.4958(2) 0.059 Uiso 1 calc R .
C16 C -0.2699(4) 0.0651(3) 0.4509(2) 0.0472(10) Uani 1 d . .
H16A H -0.2912(4) 0.0542(3) 0.4972(2) 0.057 Uiso 1 calc R .
C17 C -0.3595(4) 0.0865(3) 0.3833(2) 0.0442(10) Uani 1 d . .
H17A H -0.4418(4) 0.0915(3) 0.3840(2) 0.053 Uiso 1 calc R .
C18 C -0.3288(3) 0.1011(2) 0.3133(2) 0.0370(9) Uani 1 d . .
H18A H -0.3912(3) 0.1148(2) 0.2677(2) 0.044 Uiso 1 calc R .
C19 C -0.1385(3) 0.0007(2) 0.1892(2) 0.0306(8) Uani 1 d . .
C20 C -0.0875(3) -0.0652(3) 0.2429(2) 0.0420(9) Uani 1 d . .
H20A H -0.0693(3) -0.0533(3) 0.2966(2) 0.050 Uiso 1 calc R .
C21 C -0.0633(4) -0.1483(3) 0.2182(3) 0.0556(12) Uani 1 d . .
H21A H -0.0285(4) -0.1916(3) 0.2554(3) 0.067 Uiso 1 calc R .
C22 C -0.0903(4) -0.1675(3) 0.1394(3) 0.0549(12) Uani 1 d . .
H22A H -0.0721(4) -0.2232(3) 0.1231(3) 0.066 Uiso 1 calc R .
C23 C -0.1442(4) -0.1042(3) 0.0848(2) 0.0488(11) Uani 1 d . .
H23A H -0.1648(4) -0.1174(3) 0.0312(2) 0.059 Uiso 1 calc R .
C24 C -0.1677(4) -0.0211(3) 0.1093(2) 0.0409(10) Uani 1 d . .
H24A H -0.2038(4) 0.0215(3) 0.0718(2) 0.049 Uiso 1 calc R .
C25 C -0.3120(3) 0.1423(3) 0.1503(2) 0.0359(9) Uani 1 d . .
C26 C -0.4044(3) 0.0792(3) 0.1217(2) 0.0514(11) Uani 1 d . .
H26A H -0.3882(3) 0.0198(3) 0.1344(2) 0.062 Uiso 1 calc R .
C27 C -0.5210(4) 0.1045(4) 0.0742(3) 0.0702(15) Uani 1 d . .
H27A H -0.5822(4) 0.0620(4) 0.0556(3) 0.084 Uiso 1 calc R .
C28 C -0.5463(4) 0.1916(4) 0.0548(3) 0.072(2) Uani 1 d . .
H28A H -0.6235(4) 0.2082(4) 0.0220(3) 0.086 Uiso 1 calc R .
C29 C -0.4574(4) 0.2537(3) 0.0838(2) 0.0649(14) Uani 1 d . .
H29A H -0.4753(4) 0.3131(3) 0.0721(2) 0.078 Uiso 1 calc R .
C30 C -0.3404(4) 0.2299(3) 0.1306(2) 0.0467(10) Uani 1 d . .
H30A H -0.2803(4) 0.2733(3) 0.1490(2) 0.056 Uiso 1 calc R .
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
Ru C4 2.246(4) . ?
Ru C3 2.253(4) . ?
Ru C5 2.257(4) . ?
Ru C1 2.281(4) . ?
Ru C2 2.294(4) . ?
Ru P 2.3048(10) . ?
Ru C6 2.309(4) . ?
Ru Si2 2.4352(10) . ?
Ru Si1 2.4377(11) . ?
P C25 1.849(3) . ?
P C19 1.852(3) . ?
P C13 1.857(3) . ?
Si1 C7 1.892(4) . ?
Si1 C9 1.909(4) . ?
Si1 C8 1.917(4) . ?
Si2 C10 1.884(4) . ?
Si2 C12 1.904(4) . ?
Si2 C11 1.913(4) . ?
C1 C2 1.378(7) . ?
C1 C6 1.403(7) . ?
C2 C3 1.375(7) . ?
C3 C4 1.377(6) . ?
C4 C5 1.389(7) . ?
C5 C6 1.388(7) . ?
C13 C18 1.387(5) . ?
C13 C14 1.399(5) . ?
C14 C15 1.380(5) . ?
C15 C16 1.372(5) . ?
C16 C17 1.364(5) . ?
C17 C18 1.391(5) . ?
C19 C20 1.383(5) . ?
C19 C24 1.395(5) . ?
C20 C21 1.381(5) . ?
C21 C22 1.370(6) . ?
C22 C23 1.373(6) . ?
C23 C24 1.378(5) . ?
C25 C30 1.381(5) . ?
C25 C26 1.394(5) . ?
C26 C27 1.394(5) . ?
C27 C28 1.368(7) . ?
C28 C29 1.359(7) . ?
C29 C30 1.387(5) . ?
