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The reaction of [Ru2{μ-PhC=CPh-CPh=CPh-N=CPh(C6H4)}(μ-CO)(CO)4], (1), with tBuNC leads to the carbonyl substitution product [Ru2{μ-PhC=CPh-CPh=CPh-N=CPh(C6H4)}(μ-CO)(CO)3(tBuNC)] or [Ru2(C5H9N)(C41H29N)(CO)4], (2). The X-ray molecular structure of (2) is similar to its parent compound (1) and shows that the iso­nitrile ligand is in a cis arrangement with respect to both the iminic N atom and the C atom of the orthometalated phenyl ring.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801005207/ci6017sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801005207/ci6017Isup2.hkl
Contains datablock I

CCDC reference: 165622

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.012 Å
  • R factor = 0.048
  • wR factor = 0.142
  • Data-to-parameter ratio = 13.3

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Amber Alert Alert Level B:
PLAT_601 Alert B Structure Contains Solvent Accessible VOIDS of 130.00 A   3
Yellow Alert Alert Level C:
PLAT_320 Alert C Check Hybridisation of C(2) in main residue ?
0 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
1 Alert Level C = Please check

Comment top

This work is part of a project dealing with insertion reactions of unsaturated organic ligands into the C—Ru bonds of polynuclear ruthenium–carbonyl complexes (Cabeza et al., 1998).

The reaction of (I) with tert-butylisonitrile does not lead to insertion of the isonitrile into any of the C—Ru bonds of (1) but to the carbonyl substitution product (2). The crystal structure of (2) was determined by X-ray diffraction in order to determine the position of the isonitrile ligand in the complex.

The molecular structure of (2) (Fig. 1) is similar to that of its parent compound (1) (Cabeza et al., 1998). The tert-butylisonitrile ligand is terminally bound to Ru2 through its C5 atom [Ru2—C5 = 2.015 (9) Å and Ru2—C5—N1 = 174.8 (9)°], being cis to both the N atom of the imine ligand [C5—Ru2—N2 = 94.5 (3)°] and the C atom of orthometalated phenyl ring [C5—Ru2—C12 = 80.4 (3)°].

Experimental top

Synthesis of (2): a solution of (1) (100 mg, 0.114 mmol) and tBuNC (26 µl, 0.228 mmol) in dry and deoxygenated tetrahydrofuran (THF; 20 ml) was stirred under nitrogen at reflux temperature for 30 min. The solution was evaporated to dryness under reduced pressure and the residue was separated by column chromatography on neutral alumina (activity IV). Hexane eluted the isonitrile in excess. Dichloromethane eluted an orange band which afforded compound (2) upon removal of the solvent. The orange solid was recrystallized at 253 K by liquid diffusion of pentane into a concentrated solution of the complex in toluene. Yield: 82 mg (77%). Analysis (%), found: C 64.52, H 4.33, N 2.89%; calculated for C50H38N2O4Ru2: C 64.37, H 4.11, N 3.00%. IR (THF, cm-1): ν(CN) 2166 (m); ν(CO) 2008 (versus), 1974 (s), 1943 (m), 1840 (m, br). 1H NMR (CDCl3, 300 MHz, p.p.m.): δ 7.7–6.5 (m, 27H), 5.86 (d, 7.4 Hz, 1H), 5.09 (d, 7.4 Hz, 1H), 1.56 (s, 9H). Compound (1) was prepared as described previously (Cabeza et al., 1998).

Refinement top

All the H atoms were placed geometrically and refined riding on their parent atoms. At the end of the refinement, the highest peak in the electron density was 1.45 Å from C3 and the deepest hole was 0.03 Å from Ru1.

Computing details top

Data collection: CAD-4 EXPRESS (Enraf-Nonius, 1994); cell refinement: CRYSDA (Beurskens et al., 1992); data reduction: REFLEX (García-Granda et al., 1999); program(s) used to solve structure: DIRDIF (Beurskens et al., 1992); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997b); molecular graphics: PLATON (Spek, 1982); software used to prepare material for publication: SHELXL97.

Figures top
[Figure 1] Fig. 1. View of a molecule of compound (2). Displacement ellipsoids are shown at the 30% probability level.
(I) top
Crystal data top
[Ru2(C5H9N)(C41H29N)(CO)4]F(000) = 1888
Mr = 932.96Dx = 1.434 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 20.212 (10) ÅCell parameters from 25 reflections
b = 11.111 (8) Åθ = 10–15°
c = 19.362 (14) ŵ = 0.75 mm1
β = 96.53 (13)°T = 293 K
V = 4320 (5) Å3Prismatic, red
Z = 40.23 × 0.20 × 0.16 mm
Data collection top
Nonius CAD-4
diffractometer
3795 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.072
Graphite monochromatorθmax = 25.0°, θmin = 1.0°
ω–2θ scansh = 2323
Absorption correction: empirical (using intensity measurements)
(SHELXA; Sheldrick, 1997a)
k = 013
Tmin = 0.840, Tmax = 0.880l = 022
7792 measured reflections3 standard reflections every 200 reflections
7562 independent reflections intensity decay: 7.3%
Refinement top
Refinement on F2Primary atom site location: heavy-atom method
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.048Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.142H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0676P)2]
where P = (Fo2 + 2Fc2)/3
7562 reflections(Δ/σ)max < 0.001
570 parametersΔρmax = 0.71 e Å3
0 restraintsΔρmin = 0.87 e Å3
Crystal data top
[Ru2(C5H9N)(C41H29N)(CO)4]V = 4320 (5) Å3
Mr = 932.96Z = 4
Monoclinic, P21/cMo Kα radiation
a = 20.212 (10) ŵ = 0.75 mm1
b = 11.111 (8) ÅT = 293 K
c = 19.362 (14) Å0.23 × 0.20 × 0.16 mm
β = 96.53 (13)°
Data collection top
Nonius CAD-4
diffractometer
3795 reflections with I > 2σ(I)
Absorption correction: empirical (using intensity measurements)
(SHELXA; Sheldrick, 1997a)
Rint = 0.072
Tmin = 0.840, Tmax = 0.8803 standard reflections every 200 reflections
7792 measured reflections intensity decay: 7.3%
7562 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0480 restraints
wR(F2) = 0.142H-atom parameters constrained
S = 1.02Δρmax = 0.71 e Å3
7562 reflectionsΔρmin = 0.87 e Å3
570 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlation between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ru10.22267 (3)0.05858 (6)0.27511 (3)0.03526 (17)
Ru20.33368 (3)0.01327 (6)0.35913 (3)0.03964 (19)
O20.3416 (3)0.0041 (6)0.1996 (3)0.0695 (17)
O30.2298 (4)0.3233 (6)0.2416 (3)0.085 (2)
O40.1457 (4)0.0399 (7)0.1321 (3)0.096 (2)
O10.4211 (3)0.2048 (7)0.3801 (4)0.092 (2)
N20.2682 (2)0.1537 (5)0.3591 (3)0.0353 (14)
N10.4525 (4)0.1807 (8)0.3304 (4)0.075 (2)
C10.3879 (4)0.1230 (8)0.3714 (4)0.053 (2)
C20.3150 (3)0.0110 (7)0.2496 (4)0.0464 (19)
C30.2267 (4)0.2229 (9)0.2552 (4)0.050 (2)
C40.1770 (4)0.0423 (7)0.1849 (4)0.053 (2)
C50.4107 (4)0.1170 (9)0.3383 (4)0.059 (2)
C60.5042 (6)0.2732 (12)0.3301 (7)0.104 (4)
C70.5658 (7)0.2068 (15)0.3068 (8)0.174 (7)
H7A0.55600.18110.25940.22 (3)*
H7B0.60330.26040.31060.22 (3)*
H7C0.57610.13790.33600.22 (3)*
C80.5211 (8)0.3153 (15)0.4021 (8)0.186 (8)
H8A0.48790.37130.41370.22 (3)*
H8B0.52260.24790.43330.22 (3)*
H8C0.56370.35430.40640.22 (3)*
C90.4812 (6)0.3671 (13)0.2798 (8)0.167 (8)
H9A0.51450.42880.28020.22 (3)*
H9B0.47350.33250.23410.22 (3)*
H9C0.44060.40150.29210.22 (3)*
C100.2699 (4)0.2187 (7)0.4149 (4)0.0422 (19)
C110.3241 (4)0.1902 (7)0.4692 (4)0.0456 (19)
C120.3601 (3)0.0866 (8)0.4570 (4)0.045 (2)
C130.4091 (4)0.0501 (9)0.5100 (4)0.059 (2)
H130.435 (3)0.015 (7)0.498 (4)0.048 (4)*
C140.4234 (5)0.1188 (11)0.5698 (5)0.074 (3)
H140.452 (3)0.077 (6)0.609 (4)0.048 (4)*
C150.3891 (5)0.2210 (10)0.5787 (5)0.082 (3)
H150.39960.26630.61890.048 (4)*
C160.3388 (4)0.2596 (8)0.5293 (4)0.059 (2)
H160.31530.32980.53590.048 (4)*
C170.2494 (3)0.0714 (6)0.3914 (3)0.0322 (16)
C240.1817 (3)0.0312 (6)0.3808 (3)0.0330 (17)
C310.1603 (3)0.0632 (6)0.3312 (3)0.0296 (15)
C380.2100 (3)0.1398 (6)0.3081 (3)0.0339 (16)
C390.2026 (3)0.2297 (6)0.2506 (3)0.0360 (17)
C450.2154 (4)0.3036 (7)0.4293 (4)0.0411 (18)
C340.0225 (4)0.0318 (10)0.2617 (5)0.062 (3)
H340.048 (3)0.034 (6)0.237 (3)0.048 (4)*
C320.0872 (3)0.0860 (6)0.3142 (3)0.0348 (17)
C330.0453 (3)0.0076 (7)0.2745 (4)0.048 (2)
H330.06260.06150.25620.048 (4)*
C250.1287 (3)0.0935 (6)0.4145 (3)0.0331 (17)
C280.0310 (4)0.2045 (9)0.4801 (5)0.061 (3)
H280.002 (3)0.238 (6)0.507 (3)0.048 (4)*
C300.1091 (3)0.0460 (7)0.4754 (4)0.049 (2)
H300.12890.02420.49390.048 (4)*
C470.1358 (5)0.3617 (8)0.5058 (4)0.061 (2)
H470.107 (3)0.349 (6)0.549 (3)0.048 (4)*
C230.2631 (4)0.1501 (9)0.5115 (4)0.062 (3)
H230.25370.07250.52550.048 (4)*
C190.2786 (4)0.2882 (8)0.4244 (5)0.059 (2)
H190.27970.30750.37780.048 (4)*
C440.2605 (4)0.2966 (9)0.2398 (4)0.052 (2)
H440.293 (3)0.293 (7)0.262 (4)0.048 (4)*
C490.1476 (5)0.4759 (8)0.4047 (5)0.062 (3)
H490.145 (3)0.541 (7)0.377 (4)0.048 (4)*
C370.0601 (4)0.1872 (7)0.3415 (4)0.0451 (19)
H370.08720.24100.36830.048 (4)*
C410.1418 (4)0.3447 (7)0.1594 (4)0.051 (2)
H410.10180.36020.13230.048 (4)*
C360.0082 (4)0.2080 (9)0.3284 (4)0.060 (2)
H360.02670.27560.34710.048 (4)*
C400.1462 (4)0.2553 (8)0.2084 (4)0.050 (2)
H400.115 (3)0.215 (7)0.209 (4)0.048 (4)*
C290.0609 (4)0.1014 (9)0.5085 (4)0.063 (2)
H290.04850.06990.54960.048 (4)*
C480.1177 (5)0.4568 (9)0.4628 (5)0.069 (3)
H480.080 (3)0.498 (7)0.477 (3)0.048 (4)*
C220.2767 (4)0.2379 (12)0.5612 (5)0.083 (4)
H220.27620.21940.60800.048 (4)*
C270.0470 (4)0.2507 (8)0.4206 (5)0.053 (2)
H270.021 (3)0.313 (7)0.401 (3)0.048 (4)*
C350.0487 (4)0.1292 (10)0.2882 (5)0.066 (3)
H350.09420.14400.27950.048 (4)*
C430.2573 (5)0.3871 (8)0.1898 (4)0.059 (2)
H430.296 (3)0.416 (7)0.180 (3)0.048 (4)*
C260.0983 (4)0.1970 (7)0.3879 (4)0.0448 (19)
H260.107 (3)0.227 (6)0.344 (4)0.048 (4)*
C500.1968 (4)0.3995 (8)0.3880 (4)0.053 (2)
H500.214 (3)0.410 (7)0.347 (4)0.048 (4)*
C460.1850 (4)0.2856 (8)0.4892 (4)0.047 (2)
H460.205 (3)0.224 (6)0.525 (4)0.048 (4)*
C200.2927 (5)0.3758 (9)0.4737 (6)0.084 (3)
H200.30370.45300.46020.048 (4)*
C210.2908 (5)0.3504 (12)0.5421 (6)0.095 (4)
H210.29920.41040.57540.048 (4)*
C420.1974 (5)0.4105 (8)0.1513 (4)0.060 (3)
H420.204 (3)0.469 (6)0.122 (4)0.048 (4)*
C180.2631 (3)0.1736 (7)0.4416 (4)0.0386 (18)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ru10.0393 (3)0.0346 (4)0.0321 (3)0.0005 (3)0.0050 (2)0.0011 (3)
Ru20.0333 (3)0.0427 (5)0.0429 (4)0.0027 (3)0.0044 (2)0.0032 (3)
O20.066 (3)0.093 (5)0.055 (3)0.016 (3)0.031 (3)0.010 (3)
O30.123 (6)0.042 (4)0.087 (5)0.001 (4)0.004 (4)0.022 (4)
O40.145 (7)0.099 (6)0.039 (4)0.013 (5)0.018 (4)0.003 (4)
O10.059 (4)0.077 (5)0.140 (7)0.018 (4)0.014 (4)0.015 (5)
N20.036 (3)0.034 (4)0.036 (3)0.003 (3)0.004 (3)0.002 (3)
N10.057 (4)0.089 (7)0.079 (6)0.026 (4)0.005 (4)0.022 (5)
C10.037 (4)0.048 (6)0.074 (6)0.005 (4)0.006 (4)0.010 (5)
C20.046 (4)0.043 (5)0.051 (5)0.001 (4)0.010 (4)0.006 (4)
C30.042 (4)0.064 (7)0.043 (5)0.002 (4)0.008 (4)0.002 (4)
C40.081 (6)0.044 (6)0.036 (5)0.010 (4)0.009 (4)0.005 (4)
C50.052 (5)0.066 (7)0.061 (6)0.002 (5)0.007 (4)0.008 (5)
C60.088 (8)0.118 (11)0.101 (9)0.063 (8)0.010 (7)0.027 (8)
C70.119 (12)0.189 (18)0.224 (19)0.060 (12)0.054 (12)0.012 (14)
C80.189 (16)0.23 (2)0.131 (13)0.114 (15)0.016 (12)0.004 (13)
C90.111 (10)0.157 (14)0.217 (16)0.063 (10)0.047 (10)0.125 (13)
C100.057 (5)0.033 (5)0.036 (4)0.012 (4)0.000 (4)0.004 (4)
C110.046 (4)0.045 (5)0.044 (5)0.014 (4)0.000 (4)0.001 (4)
C120.023 (3)0.065 (6)0.045 (4)0.006 (3)0.004 (3)0.001 (4)
C130.041 (4)0.084 (8)0.052 (5)0.003 (4)0.002 (4)0.004 (5)
C140.060 (6)0.100 (9)0.055 (6)0.001 (6)0.019 (5)0.011 (6)
C150.089 (7)0.094 (9)0.056 (6)0.009 (7)0.023 (6)0.010 (6)
C160.062 (5)0.058 (6)0.052 (5)0.008 (4)0.011 (4)0.012 (5)
C170.034 (3)0.031 (4)0.031 (4)0.003 (3)0.003 (3)0.006 (3)
C240.036 (3)0.032 (5)0.031 (4)0.004 (3)0.002 (3)0.007 (3)
C310.037 (3)0.026 (4)0.024 (3)0.003 (3)0.005 (3)0.001 (3)
C380.036 (4)0.032 (4)0.033 (4)0.004 (3)0.000 (3)0.002 (3)
C390.052 (4)0.023 (4)0.034 (4)0.000 (3)0.009 (3)0.001 (3)
C450.052 (4)0.032 (5)0.036 (4)0.003 (4)0.009 (3)0.011 (4)
C340.040 (4)0.080 (8)0.060 (6)0.012 (5)0.022 (4)0.016 (5)
C320.034 (4)0.035 (5)0.033 (4)0.005 (3)0.004 (3)0.005 (3)
C330.048 (4)0.046 (5)0.048 (5)0.003 (4)0.006 (4)0.012 (4)
C250.029 (3)0.040 (5)0.028 (4)0.001 (3)0.003 (3)0.006 (3)
C280.042 (5)0.070 (7)0.074 (6)0.010 (5)0.018 (4)0.018 (6)
C300.049 (4)0.048 (5)0.049 (5)0.002 (4)0.008 (4)0.003 (4)
C470.088 (6)0.047 (6)0.048 (5)0.002 (5)0.012 (5)0.016 (5)
C230.058 (5)0.086 (8)0.044 (5)0.019 (5)0.009 (4)0.014 (5)
C190.065 (5)0.048 (6)0.058 (6)0.002 (5)0.021 (4)0.005 (5)
C440.056 (5)0.060 (6)0.040 (5)0.011 (5)0.006 (4)0.003 (4)
C490.086 (6)0.035 (6)0.062 (6)0.002 (5)0.008 (5)0.002 (4)
C370.055 (5)0.041 (5)0.041 (4)0.004 (4)0.011 (4)0.001 (4)
C410.066 (5)0.053 (6)0.031 (4)0.010 (4)0.003 (4)0.011 (4)
C360.050 (5)0.070 (7)0.060 (6)0.025 (5)0.015 (4)0.018 (5)
C400.058 (5)0.046 (6)0.045 (5)0.006 (4)0.003 (4)0.006 (4)
C290.066 (5)0.078 (7)0.048 (5)0.002 (5)0.027 (4)0.001 (5)
C480.073 (6)0.068 (8)0.068 (6)0.020 (5)0.019 (5)0.017 (6)
C220.073 (6)0.126 (11)0.051 (6)0.019 (7)0.011 (5)0.042 (7)
C270.053 (5)0.034 (5)0.071 (6)0.009 (4)0.004 (5)0.004 (5)
C350.033 (4)0.090 (8)0.073 (6)0.018 (5)0.001 (4)0.027 (6)
C430.078 (6)0.058 (6)0.042 (5)0.020 (5)0.020 (5)0.008 (5)
C260.045 (4)0.044 (5)0.045 (5)0.001 (4)0.003 (4)0.005 (4)
C500.072 (6)0.038 (5)0.047 (5)0.000 (4)0.004 (4)0.008 (4)
C460.068 (5)0.041 (5)0.031 (4)0.002 (4)0.001 (4)0.004 (4)
C200.093 (7)0.041 (6)0.106 (9)0.009 (5)0.043 (7)0.022 (6)
C210.084 (7)0.097 (10)0.097 (9)0.019 (7)0.026 (7)0.065 (8)
C420.102 (7)0.045 (6)0.036 (5)0.006 (5)0.012 (5)0.014 (4)
C180.027 (3)0.043 (5)0.044 (5)0.004 (3)0.002 (3)0.011 (4)
Geometric parameters (Å, º) top
Ru1—C31.870 (10)C39—C441.422 (10)
Ru1—C41.890 (8)C45—C501.359 (11)
Ru1—C22.054 (7)C45—C461.387 (10)
Ru1—C312.215 (7)C34—C351.334 (12)
Ru1—C172.260 (6)C34—C331.391 (10)
Ru1—C242.313 (7)C34—H340.99 (7)
Ru1—C382.317 (7)C32—C371.382 (9)
Ru1—Ru22.736 (3)C32—C331.386 (10)
Ru2—C11.869 (9)C33—H330.9300
Ru2—C52.015 (9)C25—C261.377 (10)
Ru2—N22.046 (6)C25—C301.389 (9)
Ru2—C122.077 (7)C28—C271.335 (12)
Ru2—C172.103 (6)C28—C291.379 (12)
Ru2—C22.129 (8)C28—H280.95 (7)
O2—C21.171 (8)C30—C291.372 (10)
O3—C31.150 (9)C30—H300.9300
O4—C41.140 (9)C47—C481.369 (12)
O1—C11.130 (9)C47—C461.370 (11)
N2—C101.297 (8)C47—H471.09 (6)
N2—C381.456 (8)C23—C221.377 (12)
N1—C51.125 (10)C23—C181.377 (10)
N1—C61.466 (11)C23—H230.9300
C6—C91.467 (15)C19—C181.361 (10)
C6—C81.473 (17)C19—C201.370 (12)
C6—C71.559 (18)C19—H190.9300
C7—H7A0.9600C44—C431.392 (12)
C7—H7B0.9600C44—H440.74 (7)
C7—H7C0.9600C49—C481.353 (13)
C8—H8A0.9600C49—C501.375 (12)
C8—H8B0.9600C49—H490.90 (7)
C8—H8C0.9600C37—C361.395 (10)
C9—H9A0.9600C37—H370.9300
C9—H9B0.9600C41—C421.365 (11)
C9—H9C0.9600C41—C401.369 (11)
C10—C111.464 (10)C41—H410.9300
C10—C451.501 (10)C36—C351.377 (12)
C11—C121.396 (10)C36—H360.9300
C11—C161.400 (10)C40—H400.77 (7)
C12—C131.402 (10)C29—H290.9300
C13—C141.389 (13)C48—H480.96 (7)
C13—H130.93 (7)C22—C211.343 (15)
C14—C151.352 (14)C22—H220.9300
C14—H141.01 (7)C27—C261.407 (10)
C15—C161.383 (11)C27—H270.92 (7)
C15—H150.9300C35—H350.9300
C16—H160.9300C43—C421.372 (12)
C17—C241.431 (8)C43—H430.90 (7)
C17—C181.500 (9)C26—H260.95 (7)
C24—C311.454 (9)C50—H500.91 (7)
C24—C251.488 (9)C46—H461.02 (7)
C31—C381.426 (9)C20—C211.360 (14)
C31—C321.498 (8)C20—H200.9300
C38—C391.492 (9)C21—H210.9300
C39—C401.353 (10)C42—H420.89 (7)
C3—Ru1—C486.1 (3)Ru2—C17—Ru177.6 (2)
C3—Ru1—C298.0 (3)C17—C24—C31121.9 (6)
C4—Ru1—C296.6 (3)C17—C24—C25121.0 (6)
C3—Ru1—C31137.5 (3)C31—C24—C25116.8 (5)
C4—Ru1—C3198.6 (3)C17—C24—Ru169.8 (4)
C2—Ru1—C31123.0 (3)C31—C24—Ru167.7 (3)
C3—Ru1—C1797.6 (3)C25—C24—Ru1132.5 (5)
C4—Ru1—C17164.5 (3)C38—C31—C24118.1 (5)
C2—Ru1—C1797.8 (3)C38—C31—C32122.8 (6)
C31—Ru1—C1768.6 (2)C24—C31—C32118.6 (6)
C3—Ru1—C24109.8 (3)C38—C31—Ru175.6 (4)
C4—Ru1—C24128.3 (3)C24—C31—Ru174.9 (4)
C2—Ru1—C24127.3 (3)C32—C31—Ru1126.7 (4)
C31—Ru1—C2437.4 (2)C31—C38—N2113.2 (5)
C17—Ru1—C2436.5 (2)C31—C38—C39128.3 (6)
C3—Ru1—C38174.0 (3)N2—C38—C39116.1 (6)
C4—Ru1—C3896.1 (3)C31—C38—Ru167.8 (4)
C2—Ru1—C3887.4 (3)N2—C38—Ru1100.5 (4)
C31—Ru1—C3836.6 (2)C39—C38—Ru1115.8 (4)
C17—Ru1—C3878.9 (2)C40—C39—C44116.9 (7)
C24—Ru1—C3864.5 (2)C40—C39—C38126.6 (6)
C3—Ru1—Ru2110.8 (2)C44—C39—C38116.4 (6)
C4—Ru1—Ru2143.4 (3)C50—C45—C46119.1 (8)
C2—Ru1—Ru250.3 (2)C50—C45—C10122.8 (7)
C31—Ru1—Ru290.23 (16)C46—C45—C10118.0 (7)
C17—Ru1—Ru248.64 (17)C35—C34—C33121.0 (8)
C24—Ru1—Ru277.72 (17)C35—C34—H34125 (4)
C38—Ru1—Ru270.58 (15)C33—C34—H34113 (4)
C1—Ru2—C591.9 (3)C37—C32—C33118.6 (6)
C1—Ru2—N2171.1 (3)C37—C32—C31118.6 (6)
C5—Ru2—N294.5 (3)C33—C32—C31122.7 (7)
C1—Ru2—C1296.6 (4)C32—C33—C34120.4 (8)
C5—Ru2—C1280.4 (3)C32—C33—H33119.8
N2—Ru2—C1278.5 (3)C34—C33—H33119.8
C1—Ru2—C1794.7 (3)C26—C25—C30118.5 (7)
C5—Ru2—C17170.6 (3)C26—C25—C24122.5 (6)
N2—Ru2—C1778.2 (2)C30—C25—C24119.0 (6)
C12—Ru2—C1792.1 (3)C27—C28—C29121.6 (8)
C1—Ru2—C293.4 (3)C27—C28—H28124 (4)
C5—Ru2—C285.8 (3)C29—C28—H28114 (4)
N2—Ru2—C293.2 (3)C29—C30—C25120.8 (8)
C12—Ru2—C2163.2 (3)C29—C30—H30119.6
C17—Ru2—C2100.5 (3)C25—C30—H30119.6
C1—Ru2—Ru1105.6 (3)C48—C47—C46119.0 (8)
C5—Ru2—Ru1130.4 (2)C48—C47—H47116 (4)
N2—Ru2—Ru174.68 (16)C46—C47—H47125 (4)
C12—Ru2—Ru1139.96 (19)C22—C23—C18122.0 (10)
C17—Ru2—Ru153.77 (17)C22—C23—H23119.0
C2—Ru2—Ru148.0 (2)C18—C23—H23119.0
C10—N2—C38124.6 (6)C18—C19—C20122.0 (9)
C10—N2—Ru2117.9 (5)C18—C19—H19119.0
C38—N2—Ru2113.1 (4)C20—C19—H19119.0
C5—N1—C6170.9 (11)C43—C44—C39120.3 (8)
O1—C1—Ru2178.6 (8)C43—C44—H44114 (7)
O2—C2—Ru1138.6 (6)C39—C44—H44125 (7)
O2—C2—Ru2139.5 (6)C48—C49—C50120.3 (9)
Ru1—C2—Ru281.7 (3)C48—C49—H49129 (5)
O3—C3—Ru1178.4 (7)C50—C49—H49110 (5)
O4—C4—Ru1174.0 (8)C32—C37—C36119.6 (8)
N1—C5—Ru2174.8 (9)C32—C37—H37120.2
N1—C6—C9109.2 (9)C36—C37—H37120.2
N1—C6—C8108.0 (10)C42—C41—C40118.7 (8)
C9—C6—C8115.1 (14)C42—C41—H41120.7
N1—C6—C7105.2 (11)C40—C41—H41120.7
C9—C6—C7110.3 (12)C35—C36—C37120.6 (8)
C8—C6—C7108.5 (12)C35—C36—H36119.7
C6—C7—H7A109.5C37—C36—H36119.7
C6—C7—H7B109.5C39—C40—C41123.6 (8)
H7A—C7—H7B109.5C39—C40—H40120 (6)
C6—C7—H7C109.5C41—C40—H40116 (6)
H7A—C7—H7C109.5C30—C29—C28119.3 (8)
H7B—C7—H7C109.5C30—C29—H29120.3
C6—C8—H8A109.5C28—C29—H29120.3
C6—C8—H8B109.5C49—C48—C47120.8 (9)
H8A—C8—H8B109.5C49—C48—H48128 (4)
C6—C8—H8C109.5C47—C48—H48111 (4)
H8A—C8—H8C109.5C21—C22—C23119.9 (10)
H8B—C8—H8C109.5C21—C22—H22120.1
C6—C9—H9A109.5C23—C22—H22120.1
C6—C9—H9B109.5C28—C27—C26119.3 (8)
H9A—C9—H9B109.5C28—C27—H27118 (4)
C6—C9—H9C109.5C26—C27—H27123 (4)
H9A—C9—H9C109.5C34—C35—C36119.8 (7)
H9B—C9—H9C109.5C34—C35—H35120.1
N2—C10—C11115.1 (7)C36—C35—H35120.1
N2—C10—C45123.6 (6)C42—C43—C44118.9 (8)
C11—C10—C45120.6 (6)C42—C43—H43124 (5)
C12—C11—C16121.9 (7)C44—C43—H43116 (5)
C12—C11—C10114.8 (7)C25—C26—C27120.4 (8)
C16—C11—C10123.2 (8)C25—C26—H26121 (4)
C11—C12—C13117.0 (7)C27—C26—H26118 (4)
C11—C12—Ru2113.1 (5)C45—C50—C49120.2 (8)
C13—C12—Ru2129.9 (7)C45—C50—H50120 (5)
C14—C13—C12120.8 (9)C49—C50—H50119 (5)
C14—C13—H13124 (5)C47—C46—C45120.6 (8)
C12—C13—H13114 (5)C47—C46—H46120 (4)
C15—C14—C13120.5 (9)C45—C46—H46119 (4)
C15—C14—H14124 (4)C21—C20—C19120.2 (11)
C13—C14—H14114 (4)C21—C20—H20119.9
C14—C15—C16121.2 (9)C19—C20—H20119.9
C14—C15—H15119.4C22—C21—C20119.5 (10)
C16—C15—H15119.4C22—C21—H21120.2
C15—C16—C11118.4 (9)C20—C21—H21120.2
C15—C16—H16120.8C41—C42—C43121.5 (8)
C11—C16—H16120.8C41—C42—H42131 (5)
C24—C17—C18115.7 (5)C43—C42—H42107 (5)
C24—C17—Ru2127.6 (5)C19—C18—C23116.3 (8)
C18—C17—Ru2115.8 (4)C19—C18—C17125.4 (7)
C24—C17—Ru173.8 (4)C23—C18—C17118.2 (7)
C18—C17—Ru1134.4 (5)
C3—Ru1—Ru2—C12.8 (4)C3—Ru1—C24—C1775.5 (4)
C4—Ru1—Ru2—C1110.1 (5)C4—Ru1—C24—C17176.5 (4)
C2—Ru1—Ru2—C180.3 (4)C2—Ru1—C24—C1742.0 (5)
C31—Ru1—Ru2—C1145.0 (3)C31—Ru1—C24—C17139.4 (6)
C17—Ru1—Ru2—C184.4 (3)C38—Ru1—C24—C17106.6 (4)
C24—Ru1—Ru2—C1109.5 (3)Ru2—Ru1—C24—C1732.5 (3)
C38—Ru1—Ru2—C1176.5 (3)C3—Ru1—C24—C31145.1 (4)
C3—Ru1—Ru2—C5109.2 (4)C4—Ru1—C24—C3144.1 (5)
C4—Ru1—Ru2—C53.7 (5)C2—Ru1—C24—C3197.5 (4)
C2—Ru1—Ru2—C526.2 (4)C17—Ru1—C24—C31139.4 (6)
C31—Ru1—Ru2—C5108.5 (4)C38—Ru1—C24—C3132.8 (3)
C17—Ru1—Ru2—C5169.2 (4)Ru2—Ru1—C24—C31107.0 (3)
C24—Ru1—Ru2—C5144.0 (4)C3—Ru1—C24—C2538.6 (7)
C38—Ru1—Ru2—C577.0 (4)C4—Ru1—C24—C2562.5 (7)
C3—Ru1—Ru2—N2168.0 (3)C2—Ru1—C24—C25156.0 (6)
C4—Ru1—Ru2—N279.1 (4)C31—Ru1—C24—C25106.5 (7)
C2—Ru1—Ru2—N2108.9 (3)C17—Ru1—C24—C25114.0 (8)
C31—Ru1—Ru2—N225.8 (2)C38—Ru1—C24—C25139.3 (7)
C17—Ru1—Ru2—N286.4 (3)Ru2—Ru1—C24—C25146.5 (6)
C24—Ru1—Ru2—N261.3 (2)C17—C24—C31—C3818.3 (9)
C38—Ru1—Ru2—N25.7 (2)C25—C24—C31—C38168.2 (6)
C3—Ru1—Ru2—C12118.4 (4)Ru1—C24—C31—C3864.2 (5)
C4—Ru1—Ru2—C12128.7 (6)C17—C24—C31—C32169.8 (6)
C2—Ru1—Ru2—C12158.5 (5)C25—C24—C31—C323.7 (9)
C31—Ru1—Ru2—C1223.9 (4)Ru1—C24—C31—C32123.9 (6)
C17—Ru1—Ru2—C1236.8 (4)C17—C24—C31—Ru145.9 (6)
C24—Ru1—Ru2—C1211.7 (4)C25—C24—C31—Ru1127.6 (5)
C38—Ru1—Ru2—C1255.3 (4)C3—Ru1—C31—C38177.8 (4)
C3—Ru1—Ru2—C1781.6 (3)C4—Ru1—C31—C3888.6 (4)
C4—Ru1—Ru2—C17165.5 (5)C2—Ru1—C31—C3815.0 (5)
C2—Ru1—Ru2—C17164.6 (4)C17—Ru1—C31—C38100.4 (4)
C31—Ru1—Ru2—C1760.7 (3)C24—Ru1—C31—C38124.9 (5)
C24—Ru1—Ru2—C1725.2 (3)Ru2—Ru1—C31—C3855.7 (3)
C38—Ru1—Ru2—C1792.1 (3)C3—Ru1—C31—C2452.9 (5)
C3—Ru1—Ru2—C283.0 (4)C4—Ru1—C31—C24146.5 (4)
C4—Ru1—Ru2—C229.9 (5)C2—Ru1—C31—C24109.9 (4)
C31—Ru1—Ru2—C2134.7 (3)C17—Ru1—C31—C2424.5 (3)
C17—Ru1—Ru2—C2164.6 (4)C38—Ru1—C31—C24124.9 (5)
C24—Ru1—Ru2—C2170.2 (3)Ru2—Ru1—C31—C2469.2 (3)
C38—Ru1—Ru2—C2103.2 (3)C3—Ru1—C31—C3261.8 (7)
C5—Ru2—N2—C1081.1 (5)C4—Ru1—C31—C3231.8 (6)
C12—Ru2—N2—C101.8 (5)C2—Ru1—C31—C32135.4 (6)
C17—Ru2—N2—C1092.9 (5)C17—Ru1—C31—C32139.2 (6)
C2—Ru2—N2—C10167.1 (5)C24—Ru1—C31—C32114.7 (7)
Ru1—Ru2—N2—C10148.2 (5)C38—Ru1—C31—C32120.4 (7)
C5—Ru2—N2—C38121.4 (5)Ru2—Ru1—C31—C32176.1 (5)
C12—Ru2—N2—C38159.3 (5)C24—C31—C38—N228.4 (8)
C17—Ru2—N2—C3864.7 (4)C32—C31—C38—N2143.2 (6)
C2—Ru2—N2—C3835.4 (5)Ru1—C31—C38—N292.2 (5)
Ru1—Ru2—N2—C389.3 (4)C24—C31—C38—C39170.0 (6)
C3—Ru1—C2—O275.0 (11)C32—C31—C38—C3918.5 (11)
C4—Ru1—C2—O211.9 (11)Ru1—C31—C38—C39106.1 (7)
C31—Ru1—C2—O2116.6 (10)C24—C31—C38—Ru163.9 (5)
C17—Ru1—C2—O2173.9 (10)C32—C31—C38—Ru1124.6 (6)
C24—Ru1—C2—O2162.5 (9)C10—N2—C38—C3174.8 (9)
C38—Ru1—C2—O2107.8 (10)Ru2—N2—C38—C3181.0 (6)
Ru2—Ru1—C2—O2174.5 (12)C10—N2—C38—C3989.3 (8)
C3—Ru1—C2—Ru2110.5 (3)Ru2—N2—C38—C39114.9 (5)
C4—Ru1—C2—Ru2162.6 (3)C10—N2—C38—Ru1145.0 (6)
C31—Ru1—C2—Ru257.9 (3)Ru2—N2—C38—Ru110.8 (4)
C17—Ru1—C2—Ru211.6 (3)C4—Ru1—C38—C3196.2 (4)
C24—Ru1—C2—Ru212.1 (4)C2—Ru1—C38—C31167.4 (4)
C38—Ru1—C2—Ru266.8 (2)C17—Ru1—C38—C3169.0 (4)
C1—Ru2—C2—O277.6 (10)C24—Ru1—C38—C3133.5 (3)
C5—Ru2—C2—O214.2 (10)Ru2—Ru1—C38—C31118.8 (4)
N2—Ru2—C2—O2108.4 (10)C4—Ru1—C38—N2152.8 (4)
C12—Ru2—C2—O248.9 (16)C2—Ru1—C38—N256.5 (4)
C17—Ru2—C2—O2173.0 (10)C31—Ru1—C38—N2111.0 (5)
Ru1—Ru2—C2—O2174.5 (12)C17—Ru1—C38—N242.0 (4)
C1—Ru2—C2—Ru1108.0 (3)C24—Ru1—C38—N277.4 (4)
C5—Ru2—C2—Ru1160.3 (3)Ru2—Ru1—C38—N27.9 (3)
N2—Ru2—C2—Ru166.0 (2)C4—Ru1—C38—C3926.9 (5)
C12—Ru2—C2—Ru1125.5 (8)C2—Ru1—C38—C3969.5 (5)
C17—Ru2—C2—Ru112.6 (3)C31—Ru1—C38—C39123.1 (6)
C38—N2—C10—C11160.9 (6)C17—Ru1—C38—C39167.9 (5)
Ru2—N2—C10—C116.1 (8)C24—Ru1—C38—C39156.6 (5)
C38—N2—C10—C459.7 (11)Ru2—Ru1—C38—C39118.1 (5)
Ru2—N2—C10—C45164.5 (5)C31—C38—C39—C400.4 (12)
N2—C10—C11—C128.7 (9)N2—C38—C39—C40161.6 (7)
C45—C10—C11—C12162.2 (7)Ru1—C38—C39—C4080.8 (8)
N2—C10—C11—C16172.1 (7)C31—C38—C39—C44178.5 (7)
C45—C10—C11—C1617.0 (11)N2—C38—C39—C4417.3 (9)
C16—C11—C12—C134.1 (11)Ru1—C38—C39—C44100.3 (7)
C10—C11—C12—C13175.1 (6)N2—C10—C45—C5061.5 (10)
C16—C11—C12—Ru2173.8 (6)C11—C10—C45—C50128.4 (8)
C10—C11—C12—Ru27.0 (8)N2—C10—C45—C46121.5 (8)
C1—Ru2—C12—C11175.6 (5)C11—C10—C45—C4648.6 (9)
C5—Ru2—C12—C1193.6 (6)C38—C31—C32—C3766.0 (9)
N2—Ru2—C12—C113.1 (5)C24—C31—C32—C37105.5 (7)
C17—Ru2—C12—C1180.6 (5)Ru1—C31—C32—C37162.3 (5)
C2—Ru2—C12—C1158.3 (11)C38—C31—C32—C33116.6 (8)
Ru1—Ru2—C12—C1151.6 (7)C24—C31—C32—C3372.0 (9)
C1—Ru2—C12—C136.9 (8)Ru1—C31—C32—C3320.2 (9)
C5—Ru2—C12—C1384.0 (7)C37—C32—C33—C340.9 (10)
N2—Ru2—C12—C13179.4 (7)C31—C32—C33—C34178.4 (7)
C17—Ru2—C12—C13101.9 (7)C35—C34—C33—C321.1 (12)
C2—Ru2—C12—C13119.2 (11)C17—C24—C25—C2681.6 (8)
Ru1—Ru2—C12—C13130.8 (6)C31—C24—C25—C2692.0 (8)
C11—C12—C13—C143.7 (12)Ru1—C24—C25—C268.6 (10)
Ru2—C12—C13—C14173.7 (7)C17—C24—C25—C3098.2 (8)
C12—C13—C14—C151.5 (14)C31—C24—C25—C3088.2 (8)
C13—C14—C15—C160.6 (16)Ru1—C24—C25—C30171.6 (5)
C14—C15—C16—C110.2 (14)C26—C25—C30—C290.5 (11)
C12—C11—C16—C152.2 (12)C24—C25—C30—C29179.3 (7)
C10—C11—C16—C15176.9 (8)C40—C39—C44—C432.6 (12)
C1—Ru2—C17—C24163.8 (6)C38—C39—C44—C43176.4 (7)
N2—Ru2—C17—C2421.6 (6)C33—C32—C37—C360.1 (10)
C12—Ru2—C17—C2499.4 (6)C31—C32—C37—C36177.7 (6)
C2—Ru2—C17—C2469.5 (6)C32—C37—C36—C350.6 (12)
Ru1—Ru2—C17—C2457.9 (5)C44—C39—C40—C413.4 (12)
C1—Ru2—C17—C1827.7 (6)C38—C39—C40—C41175.5 (7)
N2—Ru2—C17—C18146.9 (5)C42—C41—C40—C391.4 (13)
C12—Ru2—C17—C1869.1 (5)C25—C30—C29—C281.0 (12)
C2—Ru2—C17—C18122.0 (5)C27—C28—C29—C301.1 (14)
Ru1—Ru2—C17—C18133.5 (6)C50—C49—C48—C470.1 (14)
C1—Ru2—C17—Ru1105.9 (3)C46—C47—C48—C490.0 (14)
N2—Ru2—C17—Ru179.5 (2)C18—C23—C22—C210.3 (14)
C12—Ru2—C17—Ru1157.3 (3)C29—C28—C27—C263.6 (14)
C2—Ru2—C17—Ru111.5 (3)C33—C34—C35—C360.4 (13)
C3—Ru1—C17—C24113.2 (4)C37—C36—C35—C340.4 (13)
C4—Ru1—C17—C2410.4 (13)C39—C44—C43—C420.0 (13)
C2—Ru1—C17—C24147.5 (4)C30—C25—C26—C272.1 (11)
C31—Ru1—C17—C2425.1 (4)C24—C25—C26—C27178.1 (7)
C38—Ru1—C17—C2461.8 (4)C28—C27—C26—C254.1 (12)
Ru2—Ru1—C17—C24135.6 (5)C46—C45—C50—C491.4 (12)
C3—Ru1—C17—C183.0 (6)C10—C45—C50—C49178.4 (7)
C4—Ru1—C17—C1899.9 (12)C48—C49—C50—C450.6 (13)
C2—Ru1—C17—C18102.2 (6)C48—C47—C46—C450.8 (13)
C31—Ru1—C17—C18135.4 (6)C50—C45—C46—C471.5 (11)
C24—Ru1—C17—C18110.3 (7)C10—C45—C46—C47178.7 (7)
C38—Ru1—C17—C18172.1 (6)C18—C19—C20—C210.7 (14)
Ru2—Ru1—C17—C18114.1 (6)C23—C22—C21—C201.2 (16)
C3—Ru1—C17—Ru2111.1 (3)C19—C20—C21—C221.8 (16)
C4—Ru1—C17—Ru2146.0 (11)C40—C41—C42—C431.5 (13)
C2—Ru1—C17—Ru211.9 (3)C44—C43—C42—C412.1 (14)
C31—Ru1—C17—Ru2110.5 (3)C20—C19—C18—C230.8 (12)
C24—Ru1—C17—Ru2135.6 (5)C20—C19—C18—C17177.8 (7)
C38—Ru1—C17—Ru273.9 (2)C22—C23—C18—C191.3 (12)
C18—C17—C24—C31177.0 (6)C22—C23—C18—C17178.5 (7)
Ru2—C17—C24—C3114.4 (9)C24—C17—C18—C19109.8 (8)
Ru1—C17—C24—C3145.1 (6)Ru2—C17—C18—C1980.3 (8)
C18—C17—C24—C253.7 (9)Ru1—C17—C18—C1917.7 (10)
Ru2—C17—C24—C25172.3 (5)C24—C17—C18—C2373.3 (8)
Ru1—C17—C24—C25128.2 (6)Ru2—C17—C18—C2396.7 (7)
C18—C17—C24—Ru1131.9 (6)Ru1—C17—C18—C23165.4 (5)
Ru2—C17—C24—Ru159.5 (4)

Experimental details

Crystal data
Chemical formula[Ru2(C5H9N)(C41H29N)(CO)4]
Mr932.96
Crystal system, space groupMonoclinic, P21/c
Temperature (K)293
a, b, c (Å)20.212 (10), 11.111 (8), 19.362 (14)
β (°) 96.53 (13)
V3)4320 (5)
Z4
Radiation typeMo Kα
µ (mm1)0.75
Crystal size (mm)0.23 × 0.20 × 0.16
Data collection
DiffractometerNonius CAD-4
diffractometer
Absorption correctionEmpirical (using intensity measurements)
(SHELXA; Sheldrick, 1997a)
Tmin, Tmax0.840, 0.880
No. of measured, independent and
observed [I > 2σ(I)] reflections
7792, 7562, 3795
Rint0.072
(sin θ/λ)max1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.048, 0.142, 1.02
No. of reflections7562
No. of parameters570
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.71, 0.87

Computer programs: CAD-4 EXPRESS (Enraf-Nonius, 1994), CRYSDA (Beurskens et al., 1992), REFLEX (García-Granda et al., 1999), DIRDIF (Beurskens et al., 1992), SHELXL97 (Sheldrick, 1997b), PLATON (Spek, 1982), SHELXL97.

Selected bond lengths (Å) top
Ru1—C31.870 (10)Ru2—C22.129 (8)
Ru1—C41.890 (8)O2—C21.171 (8)
Ru1—C22.054 (7)O3—C31.150 (9)
Ru1—C312.215 (7)O4—C41.140 (9)
Ru1—C172.260 (6)O1—C11.130 (9)
Ru1—C242.313 (7)N2—C101.297 (8)
Ru1—C382.317 (7)N2—C381.456 (8)
Ru1—Ru22.736 (3)N1—C51.125 (10)
Ru2—C11.869 (9)N1—C61.466 (11)
Ru2—N22.046 (6)C17—C241.431 (8)
Ru2—C122.077 (7)C24—C311.454 (9)
Ru2—C172.103 (6)C31—C381.426 (9)
 

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