Synthesis, crystal structure and Hirshfeld surface analysis of bis-(caffeinium) hexa-chlorido-platinum(IV) in comparison with some related compounds

Karim A Zagidullin; Anton P Novikov; Daria A Zelenina; Mikhail S Grigoriev; Konstantin E German

doi:10.1107/S2056989023005157

Synthesis, crystal structure and Hirshfeld surface analysis of bis-(caffeinium) hexa-chlorido-platinum(IV) in comparison with some related compounds

Acta Crystallogr E Crystallogr Commun. 2023 Jun 16;79(Pt 7):644-647. doi: 10.1107/S2056989023005157. eCollection 2023 Jun 1.

Authors

Karim A Zagidullin¹, Anton P Novikov^{1

2}, Daria A Zelenina^{1

3}, Mikhail S Grigoriev¹, Konstantin E German¹

Affiliations

¹ Frumkin Institute of Physical Chemistry and Electrochemistry Russian, Academy, of Sciences, 31 Leninsky Prospekt bldg 4, 119071 Moscow, Russian Federation.
² Peoples' Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya, St, 117198, Moscow, Russian Federation.
³ Kyrgyz-Russian Slavic University, 6 Chuy Avenue, Bishkek, Kyrgyzstan.

Abstract

The mol-ecular and crystal structure of the title compound, (C₈H₁₁N₄O₂)₂[PtCl₆], synthesized from hexa-chloro-platinic acid and caffeine in methanol, was studied by single-crystal X-ray diffraction. The caffeinium cations form a double layer via hydrogen bonds and π-stacking inter-actions. The Hirshfeld surface analysis showed that the largest contribution to the crystal packing is made by H⋯H (31.2%), H⋯Cl/Cl⋯H (22.6%), O⋯H/H⋯O (21.9%) contacts for the cation and H⋯Cl/Cl⋯H (79.3%) contacts for the anion.

Keywords: Hirshfeld surface analysis; Pt; caffeine; crystal structure; hexahalide; platinum; π-stacking.

Grants and funding

Funding for this research was provided by: Ministry of Science and Higher Education of the Russian Federation (award No. 122011300061-3). This work was supported by the RUDN University Strategic Academic Leadership Program.