Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807050544/dn2246sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807050544/dn2246Isup2.hkl |
CCDC reference: 669124
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean (C-C) = 0.006 Å
- R factor = 0.039
- wR factor = 0.082
- Data-to-parameter ratio = 16.8
checkCIF/PLATON results
No syntax errors found
Alert level B RINTA01_ALERT_3_B The value of Rint is greater than 0.15 Rint given 0.165 PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.17
Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ru - Cl2_a .. 5.56 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Ru
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
For similar dinuclear chloro-bridged arene ruthenium complexes, see: McCormick & Gleason (1988); Gupta et al. (1997); Therrien et al. (1998); Bown & Bennett (1999); Braga et al. (2001); Baldwin et al. (2002); Vieille-Petit et al. (2002); Allardyce et al. (2003); Canivet et al. (2005); Dinçer et al. (2006). For the synthesis of [RuCl2(η6-toluene)]2, see: Bennett & Smith (1974).
[RuCl2(η6-toluene)]2 is disolved in hot chloroform, and crystals suitable for X-ray diffraction analysis are obtained, after weeks, by slow evaporation of the diluted chloroform solution.
The high Rint value is not a consequence of weak high-angle diffraction, but more probably a consequence of a high ratio of collected reflections to unique reflections. The H atoms were included in calculated positions and refined using a riding model, with C—H = 0.93–0.96 Å and with Uiso(H) = 1.2 (1.5 for methyl groups) times Ueq(C).
The title compound, which is known for more then 30 years (Bennett & Smith, 1974), and regularly used as building block in organometallic chemistry, has never been characterized by X-ray structure analysis. The two halves of the dinuclear complex are related by a crystallographic inversion centre. The bond distances and angles are similar to other [RuCl2(η6-arene)]2 complexes; arene = hexamethylbenzene (McCormick & Gleason, 1988), arene = trindane (Gupta et al., 1997), arene = ethylbenzoate (Therrien et al., 1998), arene = 1,2,3,4-tetrahydronaphthalene (Bown & Bennett, 1999), arene = 1,2-C6H4(Me)COOMe (Braga et al., 2001), arene = hexaethylbenzene (Baldwin et al., 2002), arene = indane (Vieille-Petit et al., 2002), arene = para-cymene (Allardyce et al., 2003; Dinçer et al., 2006), arene = benzene (Canivet et al., 2005).
The aromatic ring of the toluene is planar and the Ru-toluene (centroid) distance is 1.648 Å. The metal possesses two bridging and one terminal chlorines, the Ru—Cl (bridged) distances are 2.4426 (10) and 2.4378 (10) Å, when the Ru—Cl (terminal) distance is 2.4037 (10) Å, see Fig. 1. No meaningful interactions between the dinuclear ruthenium complexes are observed in the crystal packing.
For similar dinuclear chloro-bridged arene ruthenium complexes, see: McCormick & Gleason (1988); Gupta et al. (1997); Therrien et al. (1998); Bown & Bennett (1999); Braga et al. (2001); Baldwin et al. (2002); Vieille-Petit et al. (2002); Allardyce et al. (2003); Canivet et al. (2005); Dinçer et al. (2006). For the synthesis of [RuCl2(η6-toluene)]2, see: Bennett & Smith (1974).
Data collection: EXPOSE in IPDS Software (Stoe & Cie, 2000); cell refinement: CELL in IPDS Software (Stoe & Cie, 2000); data reduction: INTEGRATE in IPDS Software (Stoe & Cie, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).
Fig. 1. The molecular structure of [RuCl2(η6-toluene)]2 with the atom-labelling scheme. Displacement ellipsoids are drawn at the 50% probability level.[Symmetry code:(i) 2 - x, -y, 2 - z] |
[Ru2Cl4(C7H8)2] | F(000) = 512 |
Mr = 528.21 | Dx = 2.192 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 5559 reflections |
a = 7.5144 (10) Å | θ = 2.2–26.1° |
b = 9.135 (1) Å | µ = 2.54 mm−1 |
c = 11.6595 (13) Å | T = 173 K |
β = 90.691 (15)° | Block, orange |
V = 800.30 (16) Å3 | 0.22 × 0.19 × 0.18 mm |
Z = 2 |
Stoe IPDS diffractometer | 1332 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.165 |
Graphite monochromator | θmax = 26.0°, θmin = 2.7° |
Detector resolution: 0.81Å pixels mm-1 | h = −9→9 |
φ oscillation scans | k = −11→11 |
6143 measured reflections | l = −14→14 |
1567 independent reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.039 | H-atom parameters constrained |
wR(F2) = 0.082 | w = 1/[σ2(Fo2) + (0.0382P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.07 | (Δ/σ)max = 0.001 |
1567 reflections | Δρmax = 0.91 e Å−3 |
93 parameters | Δρmin = −0.86 e Å−3 |
0 restraints | Extinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0116 (14) |
[Ru2Cl4(C7H8)2] | V = 800.30 (16) Å3 |
Mr = 528.21 | Z = 2 |
Monoclinic, P21/c | Mo Kα radiation |
a = 7.5144 (10) Å | µ = 2.54 mm−1 |
b = 9.135 (1) Å | T = 173 K |
c = 11.6595 (13) Å | 0.22 × 0.19 × 0.18 mm |
β = 90.691 (15)° |
Stoe IPDS diffractometer | 1332 reflections with I > 2σ(I) |
6143 measured reflections | Rint = 0.165 |
1567 independent reflections |
R[F2 > 2σ(F2)] = 0.039 | 0 restraints |
wR(F2) = 0.082 | H-atom parameters constrained |
S = 1.07 | Δρmax = 0.91 e Å−3 |
1567 reflections | Δρmin = −0.86 e Å−3 |
93 parameters |
Experimental. A crystal was mounted at 173 K on a Stoe Image Plate Diffraction System (Stoe & Cie, 2000) using Mo Kα graphite monochromated radiation. Image plate distance 70 mm, φ oscillation scans 0 - 200°, step Δφ = 1.5°, 3 minutes per frame. |
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; correlations 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. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.7146 (6) | −0.2107 (4) | 0.8576 (4) | 0.0344 (9) | |
C2 | 0.5746 (5) | −0.1062 (4) | 0.8626 (4) | 0.0337 (9) | |
H2 | 0.4809 | −0.1215 | 0.9126 | 0.040* | |
C3 | 0.5750 (6) | 0.0186 (5) | 0.7941 (4) | 0.0375 (10) | |
H3 | 0.4818 | 0.0853 | 0.7987 | 0.045* | |
C4 | 0.7162 (6) | 0.0448 (6) | 0.7172 (4) | 0.0441 (11) | |
H4 | 0.7171 | 0.1279 | 0.6712 | 0.053* | |
C5 | 0.8533 (6) | −0.0569 (6) | 0.7126 (4) | 0.0460 (12) | |
H5 | 0.9464 | −0.0412 | 0.6623 | 0.055* | |
C6 | 0.8551 (6) | −0.1834 (5) | 0.7822 (4) | 0.0416 (10) | |
H6 | 0.9496 | −0.2488 | 0.7781 | 0.050* | |
C7 | 0.7188 (8) | −0.3395 (5) | 0.9370 (5) | 0.0579 (13) | |
H7A | 0.6257 | −0.3301 | 0.9922 | 0.087* | |
H7B | 0.8319 | −0.3433 | 0.9760 | 0.087* | |
H7C | 0.7014 | −0.4278 | 0.8936 | 0.087* | |
Cl1 | 0.78551 (15) | 0.26134 (10) | 0.94473 (10) | 0.0429 (3) | |
Cl2 | 1.14333 (12) | 0.04611 (11) | 0.90842 (8) | 0.0299 (2) | |
Ru | 0.82237 (4) | 0.01024 (3) | 0.88814 (2) | 0.02185 (16) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.039 (2) | 0.0254 (16) | 0.038 (2) | −0.0065 (16) | −0.0093 (17) | −0.0074 (17) |
C2 | 0.028 (2) | 0.042 (2) | 0.031 (2) | −0.0087 (16) | −0.0015 (16) | −0.0012 (18) |
C3 | 0.028 (2) | 0.044 (2) | 0.040 (3) | 0.0026 (16) | −0.0095 (19) | 0.0028 (19) |
C4 | 0.051 (3) | 0.054 (2) | 0.028 (2) | −0.013 (2) | −0.0102 (19) | 0.010 (2) |
C5 | 0.046 (3) | 0.071 (3) | 0.021 (2) | −0.016 (2) | 0.0109 (19) | −0.018 (2) |
C6 | 0.041 (2) | 0.040 (2) | 0.044 (2) | 0.0051 (18) | 0.0007 (19) | −0.028 (2) |
C7 | 0.077 (3) | 0.027 (2) | 0.069 (3) | −0.006 (2) | −0.021 (3) | 0.009 (2) |
Cl1 | 0.0576 (7) | 0.0247 (5) | 0.0467 (6) | 0.0059 (4) | 0.0130 (5) | −0.0036 (4) |
Cl2 | 0.0270 (5) | 0.0408 (5) | 0.0218 (5) | −0.0052 (4) | 0.0017 (3) | 0.0048 (4) |
Ru | 0.0244 (2) | 0.0235 (2) | 0.0176 (2) | 0.00096 (10) | 0.00095 (13) | −0.00096 (10) |
C1—C6 | 1.404 (6) | C5—C6 | 1.412 (7) |
C1—C2 | 1.422 (5) | C5—Ru | 2.152 (4) |
C1—C7 | 1.497 (6) | C5—H5 | 0.9300 |
C1—Ru | 2.202 (4) | C6—Ru | 2.173 (4) |
C2—C3 | 1.392 (6) | C6—H6 | 0.9300 |
C2—Ru | 2.162 (4) | C7—H7A | 0.9600 |
C2—H2 | 0.9300 | C7—H7B | 0.9600 |
C3—C4 | 1.418 (6) | C7—H7C | 0.9600 |
C3—Ru | 2.149 (5) | Cl1—Ru | 2.4037 (10) |
C3—H3 | 0.9300 | Cl2—Rui | 2.4378 (10) |
C4—C5 | 1.388 (7) | Cl2—Ru | 2.4426 (10) |
C4—Ru | 2.161 (5) | Ru—Cl2i | 2.4378 (10) |
C4—H4 | 0.9300 | ||
C6—C1—C2 | 117.9 (4) | H7A—C7—H7C | 109.5 |
C6—C1—C7 | 121.1 (4) | H7B—C7—H7C | 109.5 |
C2—C1—C7 | 120.9 (4) | Rui—Cl2—Ru | 99.12 (3) |
C6—C1—Ru | 70.1 (2) | C3—Ru—C5 | 68.10 (19) |
C2—C1—Ru | 69.5 (2) | C3—Ru—C4 | 38.42 (17) |
C7—C1—Ru | 128.0 (3) | C5—Ru—C4 | 37.5 (2) |
C3—C2—C1 | 121.3 (4) | C3—Ru—C2 | 37.67 (16) |
C3—C2—Ru | 70.7 (2) | C5—Ru—C2 | 80.28 (17) |
C1—C2—Ru | 72.5 (2) | C4—Ru—C2 | 68.71 (17) |
C3—C2—H2 | 119.3 | C3—Ru—C6 | 80.89 (18) |
C1—C2—H2 | 119.3 | C5—Ru—C6 | 38.12 (19) |
Ru—C2—H2 | 130.1 | C4—Ru—C6 | 68.8 (2) |
C2—C3—C4 | 120.5 (4) | C2—Ru—C6 | 67.93 (16) |
C2—C3—Ru | 71.7 (3) | C3—Ru—C1 | 68.63 (16) |
C4—C3—Ru | 71.2 (3) | C5—Ru—C1 | 68.22 (18) |
C2—C3—H3 | 119.8 | C4—Ru—C1 | 81.60 (18) |
C4—C3—H3 | 119.8 | C2—Ru—C1 | 38.02 (15) |
Ru—C3—H3 | 129.8 | C6—Ru—C1 | 37.44 (16) |
C5—C4—C3 | 118.2 (4) | C3—Ru—Cl1 | 90.25 (12) |
C5—C4—Ru | 70.9 (3) | C5—Ru—Cl1 | 123.16 (15) |
C3—C4—Ru | 70.3 (3) | C4—Ru—Cl1 | 94.09 (15) |
C5—C4—H4 | 120.9 | C2—Ru—Cl1 | 113.92 (11) |
C3—C4—H4 | 120.9 | C6—Ru—Cl1 | 161.26 (14) |
Ru—C4—H4 | 130.3 | C1—Ru—Cl1 | 151.11 (12) |
C4—C5—C6 | 121.8 (4) | C3—Ru—Cl2i | 125.80 (13) |
C4—C5—Ru | 71.6 (2) | C5—Ru—Cl2i | 148.65 (16) |
C6—C5—Ru | 71.7 (2) | C4—Ru—Cl2i | 164.10 (13) |
C4—C5—H5 | 119.1 | C2—Ru—Cl2i | 96.38 (11) |
C6—C5—H5 | 119.1 | C6—Ru—Cl2i | 111.70 (14) |
Ru—C5—H5 | 130.3 | C1—Ru—Cl2i | 89.89 (12) |
C1—C6—C5 | 120.2 (4) | Cl1—Ru—Cl2i | 86.88 (4) |
C1—C6—Ru | 72.4 (2) | C3—Ru—Cl2 | 153.12 (13) |
C5—C6—Ru | 70.1 (2) | C5—Ru—Cl2 | 90.72 (13) |
C1—C6—H6 | 119.9 | C4—Ru—Cl2 | 115.01 (13) |
C5—C6—H6 | 119.9 | C2—Ru—Cl2 | 157.99 (11) |
Ru—C6—H6 | 130.1 | C6—Ru—Cl2 | 92.63 (12) |
C1—C7—H7A | 109.5 | C1—Ru—Cl2 | 119.97 (11) |
C1—C7—H7B | 109.5 | Cl1—Ru—Cl2 | 87.84 (4) |
H7A—C7—H7B | 109.5 | Cl2i—Ru—Cl2 | 80.88 (4) |
C1—C7—H7C | 109.5 | ||
C6—C1—C2—C3 | 0.8 (6) | C3—C4—Ru—Cl2i | 7.8 (7) |
C7—C1—C2—C3 | 176.1 (4) | C5—C4—Ru—Cl2 | 54.3 (3) |
Ru—C1—C2—C3 | 53.3 (4) | C3—C4—Ru—Cl2 | −174.8 (2) |
C6—C1—C2—Ru | −52.5 (3) | C1—C2—Ru—C3 | 133.5 (4) |
C7—C1—C2—Ru | 122.8 (4) | C3—C2—Ru—C5 | −66.6 (3) |
C1—C2—C3—C4 | −0.1 (7) | C1—C2—Ru—C5 | 66.9 (3) |
Ru—C2—C3—C4 | 54.0 (4) | C3—C2—Ru—C4 | −29.4 (3) |
C1—C2—C3—Ru | −54.1 (4) | C1—C2—Ru—C4 | 104.1 (3) |
C2—C3—C4—C5 | −0.1 (7) | C3—C2—Ru—C6 | −104.2 (3) |
Ru—C3—C4—C5 | 54.1 (4) | C1—C2—Ru—C6 | 29.3 (3) |
C2—C3—C4—Ru | −54.2 (4) | C3—C2—Ru—C1 | −133.5 (4) |
C3—C4—C5—C6 | −0.3 (7) | C3—C2—Ru—Cl1 | 55.5 (3) |
Ru—C4—C5—C6 | 53.5 (4) | C1—C2—Ru—Cl1 | −171.0 (2) |
C3—C4—C5—Ru | −53.8 (4) | C3—C2—Ru—Cl2i | 144.9 (3) |
C2—C1—C6—C5 | −1.2 (6) | C1—C2—Ru—Cl2i | −81.6 (2) |
C7—C1—C6—C5 | −176.5 (4) | C3—C2—Ru—Cl2 | −133.7 (3) |
Ru—C1—C6—C5 | −53.4 (4) | C1—C2—Ru—Cl2 | −0.2 (5) |
C2—C1—C6—Ru | 52.2 (3) | C1—C6—Ru—C3 | −66.6 (3) |
C7—C1—C6—Ru | −123.1 (4) | C5—C6—Ru—C3 | 65.9 (3) |
C4—C5—C6—C1 | 1.0 (7) | C1—C6—Ru—C5 | −132.5 (4) |
Ru—C5—C6—C1 | 54.4 (4) | C1—C6—Ru—C4 | −104.5 (3) |
C4—C5—C6—Ru | −53.4 (4) | C5—C6—Ru—C4 | 28.0 (3) |
C2—C3—Ru—C5 | 102.9 (3) | C1—C6—Ru—C2 | −29.7 (2) |
C4—C3—Ru—C5 | −29.7 (3) | C5—C6—Ru—C2 | 102.8 (3) |
C2—C3—Ru—C4 | 132.6 (4) | C5—C6—Ru—C1 | 132.5 (4) |
C4—C3—Ru—C2 | −132.6 (4) | C1—C6—Ru—Cl1 | −129.3 (4) |
C2—C3—Ru—C6 | 65.5 (3) | C5—C6—Ru—Cl1 | 3.2 (6) |
C4—C3—Ru—C6 | −67.1 (3) | C1—C6—Ru—Cl2i | 58.4 (3) |
C2—C3—Ru—C1 | 28.7 (2) | C5—C6—Ru—Cl2i | −169.0 (2) |
C4—C3—Ru—C1 | −103.9 (3) | C1—C6—Ru—Cl2 | 139.7 (2) |
C2—C3—Ru—Cl1 | −131.1 (2) | C5—C6—Ru—Cl2 | −87.8 (3) |
C4—C3—Ru—Cl1 | 96.3 (3) | C6—C1—Ru—C3 | 103.4 (3) |
C2—C3—Ru—Cl2i | −44.8 (3) | C2—C1—Ru—C3 | −28.4 (3) |
C4—C3—Ru—Cl2i | −177.4 (2) | C7—C1—Ru—C3 | −142.1 (5) |
C2—C3—Ru—Cl2 | 143.2 (2) | C6—C1—Ru—C5 | 29.3 (3) |
C4—C3—Ru—Cl2 | 10.5 (4) | C2—C1—Ru—C5 | −102.5 (3) |
C4—C5—Ru—C3 | 30.4 (3) | C7—C1—Ru—C5 | 143.8 (5) |
C6—C5—Ru—C3 | −103.6 (3) | C6—C1—Ru—C4 | 65.8 (3) |
C6—C5—Ru—C4 | −134.0 (4) | C2—C1—Ru—C4 | −66.0 (3) |
C4—C5—Ru—C2 | 67.6 (3) | C7—C1—Ru—C4 | −179.7 (5) |
C6—C5—Ru—C2 | −66.5 (3) | C6—C1—Ru—C2 | 131.8 (4) |
C4—C5—Ru—C6 | 134.0 (4) | C7—C1—Ru—C2 | −113.7 (5) |
C4—C5—Ru—C1 | 105.2 (3) | C2—C1—Ru—C6 | −131.8 (4) |
C6—C5—Ru—C1 | −28.9 (3) | C7—C1—Ru—C6 | 114.5 (5) |
C4—C5—Ru—Cl1 | −44.7 (3) | C6—C1—Ru—Cl1 | 149.0 (3) |
C6—C5—Ru—Cl1 | −178.8 (2) | C2—C1—Ru—Cl1 | 17.2 (4) |
C4—C5—Ru—Cl2i | 153.9 (2) | C7—C1—Ru—Cl1 | −96.5 (5) |
C6—C5—Ru—Cl2i | 19.9 (4) | C6—C1—Ru—Cl2i | −127.7 (3) |
C4—C5—Ru—Cl2 | −132.6 (3) | C2—C1—Ru—Cl2i | 100.5 (2) |
C6—C5—Ru—Cl2 | 93.3 (3) | C7—C1—Ru—Cl2i | −13.2 (4) |
C5—C4—Ru—C3 | −131.0 (4) | C6—C1—Ru—Cl2 | −48.3 (3) |
C3—C4—Ru—C5 | 131.0 (4) | C2—C1—Ru—Cl2 | 179.9 (2) |
C5—C4—Ru—C2 | −102.1 (3) | C7—C1—Ru—Cl2 | 66.2 (5) |
C3—C4—Ru—C2 | 28.9 (3) | Rui—Cl2—Ru—C3 | 173.5 (3) |
C5—C4—Ru—C6 | −28.4 (3) | Rui—Cl2—Ru—C5 | −149.65 (15) |
C3—C4—Ru—C6 | 102.5 (3) | Rui—Cl2—Ru—C4 | −179.30 (16) |
C5—C4—Ru—C1 | −65.0 (3) | Rui—Cl2—Ru—C2 | −84.4 (3) |
C3—C4—Ru—C1 | 66.0 (3) | Rui—Cl2—Ru—C6 | −111.56 (14) |
C5—C4—Ru—Cl1 | 143.8 (3) | Rui—Cl2—Ru—C1 | −84.55 (14) |
C3—C4—Ru—Cl1 | −85.2 (3) | Rui—Cl2—Ru—Cl1 | 87.19 (4) |
C5—C4—Ru—Cl2i | −123.2 (5) | Rui—Cl2—Ru—Cl2i | 0.0 |
Symmetry code: (i) −x+2, −y, −z+2. |
Experimental details
Crystal data | |
Chemical formula | [Ru2Cl4(C7H8)2] |
Mr | 528.21 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 173 |
a, b, c (Å) | 7.5144 (10), 9.135 (1), 11.6595 (13) |
β (°) | 90.691 (15) |
V (Å3) | 800.30 (16) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 2.54 |
Crystal size (mm) | 0.22 × 0.19 × 0.18 |
Data collection | |
Diffractometer | Stoe IPDS |
Absorption correction | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 6143, 1567, 1332 |
Rint | 0.165 |
(sin θ/λ)max (Å−1) | 0.617 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.039, 0.082, 1.07 |
No. of reflections | 1567 |
No. of parameters | 93 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.91, −0.86 |
Computer programs: EXPOSE in IPDS Software (Stoe & Cie, 2000), CELL in IPDS Software (Stoe & Cie, 2000), INTEGRATE in IPDS Software (Stoe & Cie, 2000), SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997), ORTEP-3 (Farrugia, 1997).
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The title compound, which is known for more then 30 years (Bennett & Smith, 1974), and regularly used as building block in organometallic chemistry, has never been characterized by X-ray structure analysis. The two halves of the dinuclear complex are related by a crystallographic inversion centre. The bond distances and angles are similar to other [RuCl2(η6-arene)]2 complexes; arene = hexamethylbenzene (McCormick & Gleason, 1988), arene = trindane (Gupta et al., 1997), arene = ethylbenzoate (Therrien et al., 1998), arene = 1,2,3,4-tetrahydronaphthalene (Bown & Bennett, 1999), arene = 1,2-C6H4(Me)COOMe (Braga et al., 2001), arene = hexaethylbenzene (Baldwin et al., 2002), arene = indane (Vieille-Petit et al., 2002), arene = para-cymene (Allardyce et al., 2003; Dinçer et al., 2006), arene = benzene (Canivet et al., 2005).
The aromatic ring of the toluene is planar and the Ru-toluene (centroid) distance is 1.648 Å. The metal possesses two bridging and one terminal chlorines, the Ru—Cl (bridged) distances are 2.4426 (10) and 2.4378 (10) Å, when the Ru—Cl (terminal) distance is 2.4037 (10) Å, see Fig. 1. No meaningful interactions between the dinuclear ruthenium complexes are observed in the crystal packing.