(η6-Benzene)­dichlorido(dicyclo­hexyl­phenyl­phosphane)ruthenium(II) benzene sesquisolvate

Muller, A.; Davis, W.L.

doi:10.1107/S1600536812044674

Volume 68
Part 12
Pages m1446-m1447
December 2012

Received 15 October 2012
Accepted 29 October 2012
Online 3 November 2012

Key indicators
Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R = 0.018
wR = 0.048
Data-to-parameter ratio = 22.7
Details

(⁶-Benzene)dichlorido(dicyclohexylphenylphosphane)ruthenium(II) benzene sesquisolvate

Alfred Muller ^a and Wade L. Davis ^a ^*

^aResearch Centre for Synthesis and Catalysis, Department of Chemistry, University of Johannesburg (APK Campus), PO Box 524, Auckland Park, Johannesburg, 2006, South Africa
Correspondence e-mail: daviswl24@yahoo.com

The asymmetric unit of the title compound, [RuCl₂(C₆H₆)(C₁₈H₂₇P)]·1.5C₆H₆, contains one molecule of the Ru^II complex and one and a half solvent molecules as one of these is located about a centre of inversion. The Ru^II atom has a classical three-legged piano-stool environment being coordinated by an [eta] ⁶-benzene ligand [Ru-centroid = 1.6964 (6) Å], two chloride ligands with an average Ru-Cl bond length of 2.4138 (3) Å and a dicyclohexylphenylphosphane ligand [Ru-P = 2.3786 (3) Å]. The effective cone angle for the phosphane was calculated to be 158°. In the crystal, weak C-HCl hydrogen bonds link the Ru^II complexes into centrosymmetric dimers. The crystal packing exhibits intra- and intermolecular C-H [pi] interactions resulting in a zigzag pattern in the [101] direction.

Related literature

For background to the catalytic activity of Ru^II-arene complexes, see: Chen et al. (2002); Crochet et al. (2003); Aydemir et al. (2011); Wang et al. (2011). For ring-opening metathesis polymerization with Ru-arene complexes, see: Stumpf et al. (1995). For background to cone angles, see: Tolman (1977); Otto (2001). For a description of the Cambridge Structural Database, see: Allen (2002).

Experimental

Crystal data

[RuCl₂(C₆H₆)(C₁₈H₂₇P)]·1.5C₆H₆
M_r = 641.61
Triclinic, $[P \overline 1]$
a = 10.0893 (8) Å
b = 10.8325 (9) Å
c = 14.4937 (12) Å
= 90.346 (2)°
= 91.748 (1)°
= 106.979 (1)°
V = 1514.1 (2) Å³
Z = 2
Mo K radiation
= 0.77 mm^-1
T = 100 K
0.43 × 0.17 × 0.16 mm

Data collection

Bruker APEX DUO 4K CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2008) T_min = 0.734, T_max = 0.887
49345 measured reflections
7589 independent reflections
7093 reflections with I > 2(I)
R_int = 0.022

Refinement

R[F² > 2(F²)] = 0.018
wR(F²) = 0.048
S = 1.03
7589 reflections
334 parameters
H-atom parameters constrained
_max = 0.54 e Å^-3
_min = -0.43 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

Cg1 and Cg2 are the centroids of the C19-C24 and C31-C33/C31'-C33') benzene rings.

D-HA	D-H	HA	DA	D-HA
C3-H3Cl2ⁱ	0.95	2.76	3.6307 (13)	153
C4-H4Cl1ⁱ	0.95	2.7	3.6209 (13)	163
C6-H6Cg1	0.95	2.78	3.5086 (14)	135
C2-H2Cg2ⁱⁱ	0.95	2.73	3.5869 (15)	150
Symmetry codes: (i) -x+1, -y+2, -z+1; (ii) x, y+1, z.

Data collection: APEX2 (Bruker, 2011); cell refinement: SAINT (Bruker, 2008); data reduction: SAINT and XPREP (Bruker, 2008); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: publCIF (Westrip, 2010) and WinGX (Farrugia, 1999).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: CV5349 ).

Acknowledgements

Financial assistance from the Research Fund of the University of Johannesburg is gratefully acknowledged.

References

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