title: Crystal structure of (2,11-di-aza-[3.3](2,6)pyridino-phane-κ (4) N,N',N'',N''')(1,6,7,12-tetra-aza-perylene-κ (2) N (1),N (12))ruthenium(II) bis-(hexa-fluorido-phosphate) aceto-nitrile 1.422-solvate.
abstract: In the title compound, [Ru(C14H16N4)(C16H8N4)](PF6)2·1.422CH3CN, discrete dimers of complex cations, [Ru(L-N4H2)tape](2+) are formed {L-N4H2 = 2,11-di-aza-[3.3](2,6)pyridino-phane; tape = 1,6,7,12-tetra-aza-perylene}, held together by π-π stacking inter-actions via the tape ligand moieties with a centroid-centroid distance of 3.49 (2) Å, assisted by hydrogen bonds between the non-coordinating tape ligand α,α'-di-imine unit and the amine proton of a 2,11-di-aza-[3.3](2,6)-pyridino-phane ligand of the opposite complex cation. The combination of these inter-actions leads to an unusual nearly face-to-face π-π stacking mode. Additional weak C-H⋯N, C-H⋯F, N-H⋯F and P-F⋯π-ring (tape, py) (with F⋯centroid distances of 2.925-3.984 Å) inter-actions are found, leading to a three-dimensional architecture. The Ru(II) atom is coordinated in a distorted octa-hedral geometry, particularly manifested by the Namine-Ru-Namine angle of 153.79 (10)°. The counter-charge is provided by two hexa-fluorido-phosphate anions and the asymmetric unit is completed by aceto-nitrile solvent mol-ecules of crystallization. Disorder was observed for both the hexa-fluorido-phosphate anions as well as the aceto-nitrile solvate mol-ecules, with occupancies for the major moieties of 0.801 (6) for one of the PF6 anions, and a shared occupancy of 0.9215 (17) for the second PF6 anion and a partially occupied aceto-nitrile mol-ecule. A second CH3CN mol-ecule is fully occupied, but 1:1 disordered across a crystallographic inversion center.
authors.affiliation: Universität Potsdam, Institut für Chemie, Anorganische Chemie, Karl-Liebknecht-Str. 24-25, D-14476 Potsdam, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Brietzke
authors.affiliation: Universität Potsdam, Institut für Chemie, Anorganische Chemie, Karl-Liebknecht-Str. 24-25, D-14476 Potsdam, Germany.
authors.forename: Falko Otto
authors.initials: FO
authors.lastname: Rottke
authors.affiliation: Universität Potsdam, Institut für Chemie, Anorganische Chemie, Karl-Liebknecht-Str. 24-25, D-14476 Potsdam, Germany.
authors.forename: Alexandra
authors.initials: A
authors.lastname: Kelling
authors.affiliation: Universität Potsdam, Institut für Chemie, Anorganische Chemie, Karl-Liebknecht-Str. 24-25, D-14476 Potsdam, Germany.
authors.forename: Uwe
authors.initials: U
authors.lastname: Schilde
authors.affiliation: Universität Potsdam, Institut für Chemie, Anorganische Chemie, Karl-Liebknecht-Str. 24-25, D-14476 Potsdam, Germany.
authors.forename: Hans-Jürgen
authors.initials: HJ
authors.lastname: Holdt
keywords: coordination compound; crystal structure; ruthenium; stacking