fac-Aquadichloridotris(tetramethylene sulfoxide-κS)ruthenium(II)

The title molecule, [RuCl2(C4H8OS)3(H2O)], is the isomer with the two chloride ligands cis and the three S-coordinated tetramethylene sulfoxide ligands facial relative to the Ru(II) center. The Ru—Cl distances are 2.4161 (7) and 2.4317 (7) Å, the Ru—O distance is 2.1540 (19) Å, and the Ru—S distances are in the range 2.2254 (8)–2.2657 (7) Å, with the shortest being that trans to the aqua ligand. The coordinated water molecule forms intermolecular hydrogen bonds with Cl and sulfoxide O atoms.

The title molecule, [RuCl 2 (C 4 H 8 OS) 3 (H 2 O)], is the isomer with the two chloride ligands cis and the three S-coordinated tetramethylene sulfoxide ligands facial relative to the Ru(II) center. The Ru-Cl distances are 2.4161 (7) and 2.4317 (7) Å , the Ru-O distance is 2.1540 (19) Å , and the Ru-S distances are in the range 2.2254 (8)-2.2657 (7) Å , with the shortest being that trans to the aqua ligand. The coordinated water molecule forms intermolecular hydrogen bonds with Cl and sulfoxide O atoms.

D-HÁ
There are three geometrical isomers of the title compound: trans,mer; cis,mer; and fac. The reported structure is found to be the latter, with chloro groups cis and TMSO groups facial, as shown in Fig. 1. More isomers are possible, considering that the TMSO ligands may be coordinated to Ru through either S or O in the same complex, (Srivastava & Fronczek, 2003;Srivastava et al., 2004); however, all are S-coordinated here. Relevant bond distances are given in the supplementary Tables.
Those have mean Ru-O distance 2.142 Å and mean Ru-S distance 2.256 Å. Our Ru-O distance, 2.1540 (19) Å, is near the high end of that sample, and our Ru-S distance, Ru1 S3 2.2254 (8) Å, is shorter than any in that sample.
The coordinated water molecule donates an intermolecular hydrogen bond to sulfoxide O and another to Cl, on two different molecules related by unit translation in the b direction. Thus, rings of graph set (Etter, 1990) symbol R 2 2 (9) form chains along [010], propagated by the 2 1 axis, as shown in Fig. 2.

Refinement
H atoms on C were placed in idealized positions with C-H distances 0.99 Å and thereafter treated as riding. Water H atoms were located in difference maps, idealized to have O-H distance 0.80 Å, and treated as riding. U iso for H was assigned as 1.2 times U eq of the attached atoms (1.5 for H 2 O). The largest negative feature in the final difference map was located 0.75 Å from the Ru position.