cis-Bis(2,2′-bipyridine-κ2 N,N′)carbonylchloridoruthenium(II) hexafluoridophosphate

In the title compound, [RuCl(C10H8N2)2(CO)]PF6, the RuII atom is coordinated in a distorted octahedral geometry by four N atoms of the bipyridine ligands, a carbonyl C atom and a chloride ion. The carbonyl and chloride ligands in the cation adopt a mutually cis arrangement and these are disordered over two sets of sites with site occupancies of 0.721 (6) and 0.279 (6). The Ru—N bond length [2.117 (2) Å] trans to the carbonyl ligand is slightly longer than the average of the other Ru—N bond lengths (2.08 Å), which can be explained by the expected trans influence of the carbonyl group. In the crystal, weak C—H⋯F interactions are observed between the complex cation and the PF6 − anion, leading to the formation of a three-dimensional supramolecular structure. The crystal studied was an inversion twin with twin fractions of 0.78 (4) and 0.22 (4).

In the title compound, [RuCl(C 10 H 8 N 2 ) 2 (CO)]PF 6 , the Ru II atom is coordinated in a distorted octahedral geometry by four N atoms of the bipyridine ligands, a carbonyl C atom and a chloride ion. The carbonyl and chloride ligands in the cation adopt a mutually cis arrangement and these are disordered over two sets of sites with site occupancies of 0.721 (6) and 0.279 (6). The Ru-N bond length [2.117 (2) Å ] trans to the carbonyl ligand is slightly longer than the average of the other Ru-N bond lengths (2.08 Å ), which can be explained by the expected trans influence of the carbonyl group. In the crystal, weak C-HÁ Á ÁF interactions are observed between the complex cation and the PF 6 À anion, leading to the formation of a three-dimensional supramolecular structure. The crystal studied was an inversion twin with twin fractions of 0.78 (4) and 0.22 (4).

supplementary materials
The Ru II atom has a distorted octahedral geometry, with four N atoms of the bidentate bipyridine ligands, a carbonyl carbon, and a chloride ion completing the first coordination sphere. The CO and Cl ligands in the cation are mutually cis arrangement ( Fig. 1) and these are disordered over two sets of sites with site occupancies of 0.721 (6) and 0.279 (6). The Ru-N length trans to the CO ligand [2.117 (2) Å] is slightly longer than the average of other Ru-N lengths (2.08 Å) (Table 1). This can be explained by the expected trans influence of the CO group. In the crystal, the complex cation and the PF 6anion are linked via a number of weak C-H···F interactions, leading to the formation of a three-dimensional supramolecular structure. The crystal studied was an inversion twin with twin fractions of 0.78 (4) and 0.22 (4). The bond parameters of the complex are closely comparable to those of the reported ClO 4salt, although the corresponding ClO 4salt was refined using anisotropic temperature factors for Ru and Cl only (Clear et al., 1980).

Experimental
The title compound was prepared according to a literature procedure (Oyama et al., 2012). X-ray quality crystals were grown by the diffusion of diethyl ether into an acetone solution of the complex over a week.

Refinement
Aromatic H atoms were fixed at C-H distances of 0.95 Å and refined as riding, with U iso (H) = 1.2U eq (C). The C and O atoms in the CO group and the Cl atom are disordered over two sets of sites, occupancies refining to 0.721 (6) and complement. Both the highest residual electron density peak and the deepest hole are located within 1 Å from atom Ru1.
The Hooft y parameter was 0.228 (15).  The molecular structure of the title compound, with atom labels and 50% probability displacement ellipsoids for non-H atoms. Only major component of the disordered CO and Cl ligands is shown.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 )
x y z U iso */U eq Occ. (