#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:35:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178522 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062684.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_4062684
loop_
_publ_author_name
'Masaaki Okazaki'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049379e
_journal_year                    2004
_chemical_formula_sum            'C41 H57 Cl2 O4 P Ru Si2'
_chemical_formula_weight         872.99
_chemical_name_common            Ru(xantsil)(CO)3(PCy3)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.3523(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9513(5)
_cell_length_b                   10.5822(3)
_cell_length_c                   25.8317(10)
_cell_measurement_temperature    150(2)
_cell_volume                     4275.1(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.356
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Ru1 Ru 0.200839(15) 0.34184(2) 0.380488(9) 0.01476(11) Uani 1 1 d . . .
Si1 Si 0.13354(6) 0.47182(9) 0.30057(3) 0.0200(2) Uani 1 1 d . . .
Si2 Si 0.32231(6) 0.25588(9) 0.33804(3) 0.01786(19) Uani 1 1 d . . .
P1 P 0.24058(5) 0.22934(8) 0.46665(3) 0.01641(18) Uani 1 1 d . . .
Cl1 Cl -0.07907(10) 0.2076(2) 0.36793(9) 0.0866(6) Uani 1 1 d . . .
Cl2 Cl -0.23373(16) 0.1176(2) 0.39832(7) 0.0951(7) Uani 1 1 d . . .
O1 O 0.31079(15) 0.4946(2) 0.28398(9) 0.0204(5) Uani 1 1 d . . .
O2 O 0.32033(17) 0.5693(2) 0.40901(10) 0.0265(5) Uani 1 1 d . . .
O3 O 0.05223(19) 0.4574(3) 0.42391(11) 0.0369(7) Uani 1 1 d . . .
O4 O 0.10840(18) 0.1270(3) 0.31376(11) 0.0305(6) Uani 1 1 d . . .
C1 C 0.1130(3) 0.3909(4) 0.23432(14) 0.0310(8) Uani 1 1 d . . .
H1 H 0.0874 0.3078 0.2375 0.046 Uiso 1 1 calc R . .
H2 H 0.1671 0.3806 0.2223 0.046 Uiso 1 1 calc R . .
H3 H 0.0738 0.4423 0.2088 0.046 Uiso 1 1 calc R . .
C2 C 0.0232(2) 0.5293(4) 0.30584(16) 0.0313(8) Uani 1 1 d . . .
H4 H -0.0021 0.5754 0.2737 0.047 Uiso 1 1 calc R . .
H5 H 0.0276 0.5855 0.3364 0.047 Uiso 1 1 calc R . .
H6 H -0.0130 0.4567 0.3102 0.047 Uiso 1 1 calc R . .
C3 C 0.2921(2) 0.2074(3) 0.26606(13) 0.0233(7) Uani 1 1 d . . .
H7 H 0.3389 0.1586 0.2564 0.035 Uiso 1 1 calc R . .
H8 H 0.2816 0.2831 0.2439 0.035 Uiso 1 1 calc R . .
H9 H 0.2402 0.1555 0.2607 0.035 Uiso 1 1 calc R . .
C4 C 0.3810(2) 0.1092(3) 0.36728(14) 0.0229(7) Uani 1 1 d . . .
H10 H 0.3401 0.0398 0.3666 0.034 Uiso 1 1 calc R . .
H11 H 0.4094 0.1261 0.4038 0.034 Uiso 1 1 calc R . .
H12 H 0.4238 0.0857 0.3465 0.034 Uiso 1 1 calc R . .
C5 C 0.1922(2) 0.3131(4) 0.51765(13) 0.0221(7) Uani 1 1 d . . .
H13 H 0.1319 0.3316 0.4997 0.027 Uiso 1 1 calc R . .
C6 C 0.2330(2) 0.4429(4) 0.53111(15) 0.0273(8) Uani 1 1 d . . .
H14 H 0.2922 0.4318 0.5511 0.033 Uiso 1 1 calc R . .
H15 H 0.2357 0.4888 0.4981 0.033 Uiso 1 1 calc R . .
C7 C 0.1818(3) 0.5205(4) 0.56395(18) 0.0382(10) Uani 1 1 d . . .
H16 H 0.2111 0.6021 0.5736 0.046 Uiso 1 1 calc R . .
H17 H 0.1245 0.5387 0.5426 0.046 Uiso 1 1 calc R . .
C8 C 0.1722(3) 0.4505(5) 0.61400(16) 0.0388(10) Uani 1 1 d . . .
H18 H 0.1360 0.5007 0.6334 0.047 Uiso 1 1 calc R . .
H19 H 0.2291 0.4401 0.6372 0.047 Uiso 1 1 calc R . .
C9 C 0.1318(3) 0.3211(4) 0.60059(16) 0.0331(9) Uani 1 1 d . . .
H20 H 0.0730 0.3319 0.5800 0.040 Uiso 1 1 calc R . .
H21 H 0.1282 0.2758 0.6336 0.040 Uiso 1 1 calc R . .
C10 C 0.1842(2) 0.2424(4) 0.56861(14) 0.0274(8) Uani 1 1 d . . .
H22 H 0.1560 0.1598 0.5595 0.033 Uiso 1 1 calc R . .
H23 H 0.2419 0.2265 0.5900 0.033 Uiso 1 1 calc R . .
C11 C 0.1953(2) 0.0677(4) 0.46818(13) 0.0229(7) Uani 1 1 d . . .
H24 H 0.2097 0.0382 0.5057 0.027 Uiso 1 1 calc R . .
C12 C 0.0972(2) 0.0681(3) 0.45201(14) 0.0220(7) Uani 1 1 d . . .
H25 H 0.0732 0.1258 0.4755 0.026 Uiso 1 1 calc R . .
H26 H 0.0804 0.1003 0.4155 0.026 Uiso 1 1 calc R . .
C13 C 0.0596(3) -0.0640(4) 0.45511(17) 0.0327(9) Uani 1 1 d . . .
H27 H 0.0710 -0.0926 0.4923 0.039 Uiso 1 1 calc R . .
H28 H -0.0031 -0.0607 0.4425 0.039 Uiso 1 1 calc R . .
C14 C 0.0981(3) -0.1581(4) 0.4218(2) 0.0410(11) Uani 1 1 d . . .
H29 H 0.0817 -0.1345 0.3841 0.049 Uiso 1 1 calc R . .
H30 H 0.0752 -0.2435 0.4262 0.049 Uiso 1 1 calc R . .
C15 C 0.1951(3) -0.1601(4) 0.4382(2) 0.0375(10) Uani 1 1 d . . .
H31 H 0.2114 -0.1917 0.4748 0.045 Uiso 1 1 calc R . .
H32 H 0.2190 -0.2187 0.4149 0.045 Uiso 1 1 calc R . .
C16 C 0.2330(2) -0.0299(3) 0.43482(15) 0.0248(7) Uani 1 1 d . . .
H33 H 0.2218 -0.0020 0.3975 0.030 Uiso 1 1 calc R . .
H34 H 0.2957 -0.0341 0.4473 0.030 Uiso 1 1 calc R . .
C17 C 0.3558(2) 0.2026(3) 0.49517(13) 0.0208(7) Uani 1 1 d . . .
H35 H 0.3736 0.1335 0.4732 0.025 Uiso 1 1 calc R . .
C18 C 0.3765(2) 0.1518(4) 0.55193(14) 0.0253(7) Uani 1 1 d . . .
H36 H 0.3668 0.2189 0.5768 0.030 Uiso 1 1 calc R . .
H37 H 0.3382 0.0801 0.5555 0.030 Uiso 1 1 calc R . .
C19 C 0.4695(2) 0.1082(4) 0.56551(15) 0.0291(8) Uani 1 1 d . . .
H38 H 0.4822 0.0752 0.6021 0.035 Uiso 1 1 calc R . .
H39 H 0.4784 0.0388 0.5415 0.035 Uiso 1 1 calc R . .
C20 C 0.5300(2) 0.2160(4) 0.56050(15) 0.0300(8) Uani 1 1 d . . .
H40 H 0.5896 0.1845 0.5680 0.036 Uiso 1 1 calc R . .
H41 H 0.5249 0.2821 0.5868 0.036 Uiso 1 1 calc R . .
C21 C 0.5097(2) 0.2730(4) 0.50503(15) 0.0279(8) Uani 1 1 d . . .
H42 H 0.5223 0.2099 0.4793 0.033 Uiso 1 1 calc R . .
H43 H 0.5469 0.3473 0.5036 0.033 Uiso 1 1 calc R . .
C22 C 0.4152(2) 0.3137(4) 0.48935(14) 0.0241(7) Uani 1 1 d . . .
H44 H 0.4041 0.3845 0.5122 0.029 Uiso 1 1 calc R . .
H45 H 0.4032 0.3437 0.4523 0.029 Uiso 1 1 calc R . .
C23 C -0.1871(4) 0.1808(6) 0.3482(2) 0.0532(13) Uani 1 1 d . . .
H46 H -0.1965 0.1219 0.3178 0.064 Uiso 1 1 calc R . .
H47 H -0.2158 0.2615 0.3361 0.064 Uiso 1 1 calc R . .
C24 C 0.2769(2) 0.4840(3) 0.39943(13) 0.0202(7) Uani 1 1 d . . .
C25 C 0.1068(2) 0.4126(4) 0.40769(13) 0.0233(7) Uani 1 1 d . . .
C26 C 0.1425(2) 0.2054(4) 0.34009(13) 0.0216(7) Uani 1 1 d . . .
C27 C 0.1927(2) 0.6232(4) 0.29004(13) 0.0218(7) Uani 1 1 d . . .
C28 C 0.1579(3) 0.7447(4) 0.28779(15) 0.0279(8) Uani 1 1 d . . .
H48 H 0.1004 0.7561 0.2916 0.033 Uiso 1 1 calc R . .
C29 C 0.2070(3) 0.8495(4) 0.28005(17) 0.0334(9) Uani 1 1 d . . .
H49 H 0.1816 0.9311 0.2780 0.040 Uiso 1 1 calc R . .
C30 C 0.2910(3) 0.8381(3) 0.27532(16) 0.0295(8) Uani 1 1 d . . .
H50 H 0.3233 0.9114 0.2710 0.035 Uiso 1 1 calc R . .
C31 C 0.3293(2) 0.7180(4) 0.27687(13) 0.0237(7) Uani 1 1 d . . .
C32 C 0.4205(2) 0.6906(4) 0.26977(14) 0.0248(7) Uani 1 1 d . . .
C33 C 0.4530(2) 0.5801(3) 0.30612(13) 0.0225(7) Uani 1 1 d . . .
C34 C 0.5360(2) 0.5632(4) 0.33395(15) 0.0277(8) Uani 1 1 d . . .
H51 H 0.5780 0.6262 0.3325 0.033 Uiso 1 1 calc R . .
C35 C 0.5582(2) 0.4546(4) 0.36400(14) 0.0271(8) Uani 1 1 d . . .
H52 H 0.6150 0.4445 0.3832 0.033 Uiso 1 1 calc R . .
C36 C 0.4977(2) 0.3602(4) 0.36618(14) 0.0233(7) Uani 1 1 d . . .
H53 H 0.5143 0.2860 0.3863 0.028 Uiso 1 1 calc R . .
C37 C 0.4131(2) 0.3734(3) 0.33917(13) 0.0188(6) Uani 1 1 d . . .
C38 C 0.3953(2) 0.4827(3) 0.31015(13) 0.0194(6) Uani 1 1 d . . .
C39 C 0.2778(2) 0.6160(3) 0.28368(13) 0.0192(6) Uani 1 1 d . . .
C40 C 0.4169(3) 0.6445(4) 0.21236(15) 0.0321(9) Uani 1 1 d . . .
H54 H 0.3821 0.5675 0.2061 0.048 Uiso 1 1 calc R . .
H55 H 0.4749 0.6264 0.2072 0.048 Uiso 1 1 calc R . .
H56 H 0.3912 0.7103 0.1876 0.048 Uiso 1 1 calc R . .
C41 C 0.4783(3) 0.8070(4) 0.28018(17) 0.0341(9) Uani 1 1 d . . .
H57 H 0.4570 0.8725 0.2541 0.051 Uiso 1 1 calc R . .
H58 H 0.5367 0.7837 0.2774 0.051 Uiso 1 1 calc R . .
H59 H 0.4782 0.8393 0.3157 0.051 Uiso 1 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
Ru1 C26 1.913(4) . ?
Ru1 C25 1.928(4) . ?
Ru1 C24 1.934(4) . ?
Ru1 P1 2.4935(8) . ?
Ru1 Si1 2.5366(9) . ?
Ru1 Si2 2.5730(9) . ?
Si1 C1 1.884(4) . ?
Si1 C2 1.892(4) . ?
Si1 C27 1.905(4) . ?
Si2 C4 1.891(4) . ?
Si2 C3 1.898(4) . ?
Si2 C37 1.904(3) . ?
P1 C11 1.860(4) . ?
P1 C17 1.862(3) . ?
P1 C5 1.876(3) . ?
Cl1 C23 1.721(6) . ?
Cl2 C23 1.749(6) . ?
O1 C39 1.387(4) . ?
O1 C38 1.389(4) . ?
O2 C24 1.136(4) . ?
O3 C25 1.141(4) . ?
O4 C26 1.140(5) . ?
C5 C6 1.530(5) . ?
C5 C10 1.541(5) . ?
C6 C7 1.528(5) . ?
C7 C8 1.524(6) . ?
C8 C9 1.524(6) . ?
C9 C10 1.532(5) . ?
C11 C12 1.538(5) . ?
C11 C16 1.541(5) . ?
C12 C13 1.529(5) . ?
C13 C14 1.522(6) . ?
C14 C15 1.522(7) . ?
C15 C16 1.513(5) . ?
C17 C18 1.535(5) . ?
C17 C22 1.536(5) . ?
C18 C19 1.527(5) . ?
C19 C20 1.516(6) . ?
C20 C21 1.529(5) . ?
C21 C22 1.544(5) . ?
C27 C28 1.397(5) . ?
C27 C39 1.401(5) . ?
C28 C29 1.394(6) . ?
C29 C30 1.375(6) . ?
C30 C31 1.407(5) . ?
C31 C39 1.390(5) . ?
C31 C32 1.529(5) . ?
C32 C33 1.525(5) . ?
C32 C41 1.530(5) . ?
C32 C40 1.551(5) . ?
C33 C34 1.388(5) . ?
C33 C38 1.400(5) . ?
C34 C35 1.394(6) . ?
C35 C36 1.397(5) . ?
C36 C37 1.399(5) . ?
C37 C38 1.377(5) . ?
