#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062814.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_4062814
loop_
_publ_author_name
'Jesœs R. Berenguer'
'Mar’a Bernechea'
'Juan ForniŽs'
'Ana Garc’a'
'Elena Lalinde'
_publ_section_title
;
(p-cymene)Ruthenium(II)(diphenylphosphino)alkyne Complexes: Preparation
of (m-Cl)(m-PPh2CCR) Bridged Ru/Pt Heterobimetallic Complexes.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049676j
_journal_year                    2004
_chemical_formula_sum            'C47 H52 Cl F3 O3 P2 Ru S'
_chemical_formula_weight         952.41
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2n -2ac'
_symmetry_space_group_name_H-M   'P c 21 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5177(2)
_cell_length_b                   16.8310(3)
_cell_length_c                   17.4242(3)
_cell_measurement_temperature    223.0(10)
_cell_volume                     4550.82(13)
_diffrn_ambient_temperature      223.0(10)
_exptl_crystal_density_diffrn    1.39
_cod_database_code               4062814
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x+1/2, y, z+1/2'
'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_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 0.436176(17) -0.016702(19) 0.709166(16) 0.02975(9) Uani 1 1 d . . .
P1 P 0.48932(7) -0.08623(7) 0.81451(6) 0.0331(2) Uani 1 1 d . . .
P2 P 0.57548(7) 0.00259(6) 0.66043(7) 0.0352(3) Uani 1 1 d . . .
Cl1 Cl 0.43190(7) -0.14224(6) 0.64579(7) 0.0466(3) Uani 1 1 d . . .
C1 C 0.5400(3) -0.0274(3) 0.8838(2) 0.0390(10) Uani 1 1 d . . .
C2 C 0.5671(3) 0.0112(3) 0.9362(3) 0.0379(10) Uani 1 1 d . . .
C3 C 0.5969(3) 0.0554(3) 1.0041(3) 0.0463(11) Uani 1 1 d . . .
C4 C 0.5712(3) 0.0097(3) 1.0764(3) 0.0573(14) Uani 1 1 d . . .
H4A H 0.5098 0.0034 1.0777 0.086 Uiso 1 1 calc R . .
H4B H 0.5897 0.0386 1.1209 0.086 Uiso 1 1 calc R . .
H4C H 0.5981 -0.0417 1.0759 0.086 Uiso 1 1 calc R . .
C5 C 0.6952(3) 0.0658(4) 1.0016(3) 0.0599(14) Uani 1 1 d . . .
H5A H 0.7223 0.0146 0.9988 0.09 Uiso 1 1 calc R . .
H5B H 0.714 0.0928 1.0472 0.09 Uiso 1 1 calc R . .
H5C H 0.7107 0.0966 0.9574 0.09 Uiso 1 1 calc R . .
C6 C 0.5537(4) 0.1381(3) 1.0056(4) 0.0703(17) Uani 1 1 d . . .
H6A H 0.5654 0.1653 0.9583 0.105 Uiso 1 1 calc R . .
H6B H 0.5764 0.1684 1.0477 0.105 Uiso 1 1 calc R . .
H6C H 0.4926 0.1319 1.0118 0.105 Uiso 1 1 calc R . .
C7 C 0.5677(3) -0.1665(3) 0.8011(3) 0.0411(11) Uani 1 1 d . . .
C8 C 0.5391(4) -0.2435(3) 0.7910(3) 0.0619(15) Uani 1 1 d . . .
H8 H 0.4805 -0.2546 0.7878 0.074 Uiso 1 1 calc R . .
C9 C 0.6004(5) -0.3045(4) 0.7855(4) 0.079(2) Uani 1 1 d . . .
H9 H 0.5821 -0.3569 0.781 0.095 Uiso 1 1 calc R . .
C10 C 0.6853(5) -0.2884(5) 0.7867(3) 0.080(2) Uani 1 1 d . . .
H10 H 0.7247 -0.3297 0.7818 0.096 Uiso 1 1 calc R . .
C11 C 0.7145(5) -0.2124(5) 0.7949(3) 0.074(2) Uani 1 1 d . . .
H11 H 0.7733 -0.2017 0.7949 0.088 Uiso 1 1 calc R . .
C12 C 0.6551(3) -0.1511(4) 0.8034(3) 0.0519(14) Uani 1 1 d . . .
H12 H 0.6744 -0.0993 0.8106 0.062 Uiso 1 1 calc R . .
C13 C 0.4049(3) -0.1352(2) 0.8704(3) 0.0364(10) Uani 1 1 d . . .
C14 C 0.4131(3) -0.1407(3) 0.9505(3) 0.0404(10) Uani 1 1 d . . .
H14 H 0.4612 -0.1198 0.9751 0.049 Uiso 1 1 calc R . .
C15 C 0.3487(3) -0.1777(3) 0.9923(3) 0.0492(12) Uani 1 1 d . . .
H15 H 0.3528 -0.1798 1.0455 0.059 Uiso 1 1 calc R . .
C16 C 0.2781(3) -0.2115(3) 0.9561(3) 0.0531(13) Uani 1 1 d . . .
H16 H 0.2354 -0.2365 0.9848 0.064 Uiso 1 1 calc R . .
C17 C 0.2717(3) -0.2079(3) 0.8776(3) 0.0557(13) Uani 1 1 d . . .
H17 H 0.2248 -0.2311 0.853 0.067 Uiso 1 1 calc R . .
C18 C 0.3347(3) -0.1699(3) 0.8350(3) 0.0458(11) Uani 1 1 d . . .
H18 H 0.3297 -0.1677 0.7818 0.055 Uiso 1 1 calc R . .
C19 C 0.6284(3) -0.0798(3) 0.6219(3) 0.0436(11) Uani 1 1 d . . .
C20 C 0.6611(3) -0.1323(3) 0.5870(3) 0.0440(11) Uani 1 1 d . . .
C21 C 0.6978(3) -0.1976(3) 0.5402(3) 0.0494(12) Uani 1 1 d . . .
C22 C 0.6818(4) -0.2773(3) 0.5809(4) 0.0699(16) Uani 1 1 d . . .
H22A H 0.7102 -0.2771 0.6298 0.105 Uiso 1 1 calc R . .
H22B H 0.7042 -0.3198 0.5501 0.105 Uiso 1 1 calc R . .
H22C H 0.621 -0.2846 0.5882 0.105 Uiso 1 1 calc R . .
C23 C 0.7954(3) -0.1847(4) 0.5290(4) 0.0721(17) Uani 1 1 d . . .
H23A H 0.8229 -0.1806 0.5781 0.108 Uiso 1 1 calc R . .
H23B H 0.8048 -0.1367 0.5005 0.108 Uiso 1 1 calc R . .
H23C H 0.8192 -0.2289 0.5013 0.108 Uiso 1 1 calc R . .
C24 C 0.6515(4) -0.1972(4) 0.4625(3) 0.0742(17) Uani 1 1 d . . .
H24A H 0.6705 -0.2417 0.4325 0.111 Uiso 1 1 calc R . .
H24B H 0.6646 -0.1488 0.4358 0.111 Uiso 1 1 calc R . .
H24C H 0.5904 -0.2007 0.4706 0.111 Uiso 1 1 calc R . .
C25 C 0.5719(3) 0.0677(3) 0.5765(3) 0.0370(10) Uani 1 1 d . . .
C26 C 0.5561(3) 0.0357(3) 0.5047(3) 0.0443(11) Uani 1 1 d . . .
H26 H 0.5523 -0.0191 0.4989 0.053 Uiso 1 1 calc R . .
C27 C 0.5460(4) 0.0845(3) 0.4414(3) 0.0575(14) Uani 1 1 d . . .
H27 H 0.5352 0.0622 0.3935 0.069 Uiso 1 1 calc R . .
C28 C 0.5518(3) 0.1658(3) 0.4485(3) 0.0562(14) Uani 1 1 d . . .
H28 H 0.5445 0.1983 0.4058 0.067 Uiso 1 1 calc R . .
C29 C 0.5684(3) 0.1987(3) 0.5192(3) 0.0507(13) Uani 1 1 d . . .
H29 H 0.5729 0.2535 0.5244 0.061 Uiso 1 1 calc R . .
C30 C 0.5783(3) 0.1498(3) 0.5829(3) 0.0444(11) Uani 1 1 d . . .
H30 H 0.5893 0.1724 0.6306 0.053 Uiso 1 1 calc R . .
C31 C 0.6559(3) 0.0497(3) 0.7203(3) 0.0410(10) Uani 1 1 d . . .
C32 C 0.6340(3) 0.1143(3) 0.7644(3) 0.0505(12) Uani 1 1 d . . .
H32 H 0.5763 0.1281 0.7695 0.061 Uiso 1 1 calc R . .
C33 C 0.6973(4) 0.1601(4) 0.8021(3) 0.0630(16) Uani 1 1 d . . .
H33 H 0.682 0.2055 0.8293 0.076 Uiso 1 1 calc R . .
C34 C 0.7821(4) 0.1364(5) 0.7977(3) 0.079(2) Uani 1 1 d . . .
H34 H 0.8244 0.1654 0.8231 0.095 Uiso 1 1 calc R . .
C35 C 0.8045(4) 0.0709(5) 0.7566(4) 0.084(2) Uani 1 1 d . . .
H35 H 0.8619 0.0551 0.7556 0.101 Uiso 1 1 calc R . .
C36 C 0.7447(3) 0.0275(4) 0.7166(3) 0.0625(16) Uani 1 1 d . . .
H36 H 0.7617 -0.016 0.6873 0.075 Uiso 1 1 calc R . .
C37 C 0.4075(3) 0.1307(3) 0.8475(3) 0.0534(13) Uani 1 1 d . . .
H37A H 0.3734 0.1779 0.8531 0.08 Uiso 1 1 calc R . .
H37B H 0.4673 0.1449 0.8443 0.08 Uiso 1 1 calc R . .
H37C H 0.3986 0.0967 0.891 0.08 Uiso 1 1 calc R . .
C38 C 0.3811(3) 0.0875(3) 0.7753(3) 0.0388(10) Uani 1 1 d . . .
C39 C 0.3219(3) 0.0244(3) 0.7785(3) 0.0411(11) Uani 1 1 d . . .
H39 H 0.3031 0.0063 0.8261 0.049 Uiso 1 1 calc R . .
C40 C 0.2904(2) -0.0117(4) 0.7119(2) 0.0400(9) Uani 1 1 d . . .
H40 H 0.2528 -0.0546 0.7157 0.048 Uiso 1 1 calc R . .
C41 C 0.3156(2) 0.0168(2) 0.6383(3) 0.0355(10) Uani 1 1 d . . .
C42 C 0.3745(3) 0.0788(2) 0.6343(3) 0.0357(9) Uani 1 1 d . . .
H42 H 0.3913 0.0982 0.5867 0.043 Uiso 1 1 calc R . .
C43 C 0.4094(3) 0.1128(3) 0.7018(3) 0.0359(10) Uani 1 1 d . . .
H43 H 0.4513 0.1521 0.6979 0.043 Uiso 1 1 calc R . .
C44 C 0.2728(3) -0.0181(3) 0.5684(2) 0.0459(9) Uani 1 1 d . . .
H44 H 0.2595 -0.0738 0.5797 0.055 Uiso 1 1 calc R . .
C45 C 0.3272(3) -0.0164(4) 0.4950(3) 0.0590(12) Uani 1 1 d . . .
H45A H 0.2976 -0.0444 0.455 0.088 Uiso 1 1 calc R . .
H45B H 0.3818 -0.0413 0.5046 0.088 Uiso 1 1 calc R . .
H45C H 0.3363 0.0377 0.4796 0.088 Uiso 1 1 calc R . .
C46 C 0.1878(4) 0.0252(4) 0.5567(4) 0.0674(16) Uani 1 1 d . . .
H46A H 0.1521 0.0182 0.6012 0.101 Uiso 1 1 calc R . .
H46B H 0.159 0.004 0.5124 0.101 Uiso 1 1 calc R . .
H46C H 0.1987 0.0808 0.549 0.101 Uiso 1 1 calc R . .
C90 C 0.5324(6) -0.5820(4) 0.7170(4) 0.096(2) Uani 1 1 d D . .
F1 F 0.4698(10) -0.5821(5) 0.6704(9) 0.351(10) Uani 1 1 d D . .
F2 F 0.5921(10) -0.5831(6) 0.6692(6) 0.330(9) Uani 1 1 d D . .
F3 F 0.5344(4) -0.5110(3) 0.7466(3) 0.1308(16) Uani 1 1 d D . .
S1 S 0.5347(2) 0.33907(12) 0.77558(11) 0.1118(9) Uani 1 1 d D . .
O1 O 0.5277(5) 0.2705(3) 0.7293(3) 0.119(2) Uani 1 1 d D . .
O2 O 0.6066(9) 0.3554(5) 0.8156(7) 0.374(12) Uani 1 1 d D . .
O3 O 0.4556(9) 0.3512(6) 0.8116(9) 0.437(16) Uani 1 1 d D . .
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 C43 2.222(4) . ?
Ru1 C39 2.255(4) . ?
Ru1 C40 2.265(3) . ?
Ru1 C38 2.266(4) . ?
Ru1 C42 2.280(4) . ?
Ru1 C41 2.312(4) . ?
Ru1 P1 2.3278(12) . ?
Ru1 P2 2.3451(11) . ?
Ru1 Cl1 2.3849(11) . ?
P1 C1 1.748(5) . ?
P1 C13 1.829(5) . ?
P1 C7 1.833(5) . ?
P2 C19 1.745(5) . ?
P2 C31 1.810(5) . ?
P2 C25 1.828(4) . ?
C1 C2 1.196(6) . ?
C2 C3 1.473(7) . ?
C3 C4 1.529(7) . ?
C3 C5 1.536(7) . ?
C3 C6 1.545(8) . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 C8 1.380(8) . ?
C7 C12 1.382(7) . ?
C8 C9 1.403(8) . ?
C8 H8 0.93 . ?
C9 C10 1.344(11) . ?
C9 H9 0.93 . ?
C10 C11 1.365(11) . ?
C10 H10 0.93 . ?
C11 C12 1.391(8) . ?
C11 H11 0.93 . ?
C12 H12 0.93 . ?
C13 C18 1.382(6) . ?
C13 C14 1.404(6) . ?
C14 C15 1.385(6) . ?
C14 H14 0.93 . ?
C15 C16 1.386(7) . ?
C15 H15 0.93 . ?
C16 C17 1.372(7) . ?
C16 H16 0.93 . ?
C17 C18 1.386(7) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 C20 1.187(6) . ?
C20 C21 1.483(7) . ?
C21 C24 1.532(7) . ?
C21 C22 1.537(8) . ?
C21 C23 1.542(7) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 C26 1.384(7) . ?
C25 C30 1.389(6) . ?
C26 C27 1.385(7) . ?
C26 H26 0.93 . ?
C27 C28 1.377(8) . ?
C27 H27 0.93 . ?
C28 C29 1.374(8) . ?
C28 H28 0.93 . ?
C29 C30 1.391(7) . ?
C29 H29 0.93 . ?
C30 H30 0.93 . ?
C31 C32 1.373(7) . ?
C31 C36 1.430(6) . ?
C32 C33 1.410(7) . ?
C32 H32 0.93 . ?
C33 C34 1.378(9) . ?
C33 H33 0.93 . ?
C34 C35 1.360(10) . ?
C34 H34 0.93 . ?
C35 C36 1.372(9) . ?
C35 H35 0.93 . ?
C36 H36 0.93 . ?
C37 C38 1.510(7) . ?
C37 H37A 0.96 . ?
C37 H37B 0.96 . ?
C37 H37C 0.96 . ?
C38 C39 1.405(7) . ?
C38 C43 1.419(6) . ?
C39 C40 1.399(7) . ?
C39 H39 0.93 . ?
C40 C41 1.424(6) . ?
C40 H40 0.93 . ?
C41 C42 1.389(6) . ?
C41 C44 1.506(6) . ?
C42 C43 1.415(6) . ?
C42 H42 0.93 . ?
C43 H43 0.93 . ?
C44 C46 1.521(7) . ?
C44 C45 1.531(6) . ?
C44 H44 0.98 . ?
C45 H45A 0.96 . ?
C45 H45B 0.96 . ?
C45 H45C 0.96 . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
C90 F2 1.246(8) . ?
C90 F1 1.266(7) . ?
C90 F3 1.302(7) . ?
C90 S1 1.676(8) 1_545 ?
S1 O2 1.344(8) . ?
S1 O3 1.395(8) . ?
S1 O1 1.412(4) . ?
S1 C90 1.676(8) 1_565 ?
