MS21-P08 Crystal and electronic structure of Ruthenium(II) complex Julia Koziskova (Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava, Bratislava, Slovakia) Jozef Kožíšek (Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava, Bratislava, Slovakia)email: julia.koziskova@stuba.skThe crystal structure of Ruthenium(II) complex, C24H26ClN2O4Ru·PF6, has been determined and analyzed in terms of connectivity and packing patterns. The compound crystallizes in the monoclinic crystal system in the space group P21/c. with one cation and one anion in the asymmetric unit [1].
Biological effects of ruthenium complexes and their potential use as metal-based drugs, especially as anticancer agents are one of the leading area. Excluding widespread use of platinum-based chemotherapeutics, ruthenium-based complexes are among the most promising alternatives.
Data collection was performed on a Stoe STADIVARI diffractometer with a Dectris Pilatus 300K detector and with an Incoatec IμS Ag microfocus source (Ag-Kα, λ = 0.56083 Å) at 100 K using a nitrogen gas open-flow cooler Cobra from Oxford Cryosystems. Data reduction was processed using X-Area [2]. For numerical absorption corrections a crystal-shape model with 10 faces was employed. An average redundancy of 18.28 gives Rint of 3.18%. A Hirshfeld surface analysis was carried out and two-dimensional (2D) fingerprint plots [3] were generated to visualize the intermolecular interactions and to provide quantitative data for their relative contributions. Direction cosines were applied for the anisotropic secondary extinction correction. The results of multipole refinement were performed on F2 using XD suite of programs. After the multipole refinement a topological analysis of the charge density was done. In addition, these results were compared with the electrostatic potential from Hirshfeld surfaces.

This work has been carried out with the support of the Ministry of Education, Science, Research and Sport of the Slovak Republic within the Research and Development Operational Programme for the project “University Science Park of STU Bratislava”, ITMS 26240220084, co-funded by the European Regional Development Fund and also by support of the Research and Development Agency under the contract No. APVV-15-0079 and Scientific Grant Agency of the Slovak Republic VEGA (Project Nos. 1/0871/16 and 1/0598/14).


[1] Katja Traven, Iztok Turel, Julia Koziskova and Jozef Kozisek, Concomitant Polymorphism in Organometallic Ruthenium(II) Complex with N,N-donor Ligand, Acta Cryst. C, Submitted.

[2] STOE & Cie GmbH (2016). X-Area 1.76, software package for collecting single-crystal data on STOE area-detector diffractometers, for image processing, scaling reflection intensities and for outlier rejection; Darmstadt, Germany.

[3] Turner, M. J., McKinnon, J. J., Wolff, S. K., Grimwood, D. J., Spackman, P. R., Jayatilaka, D. & Spackman, M. A. (2017). CrystalExplorer17. University of Western Australia.

Keywords: ruthenium(II) complex, electrostatic potential, charge density