A Tetranuclear Ni(II)-Cubane Cluster Molecule Build by Four µ3-O-Methanolate (MeO) Ligands, Externally Cohesive by Four Unprecedented Bridging µ2-N7,O6-Acyclovirate (acv-H) Anions Belmont Sánchez, Jeannette Carolina Choquesillo Lazarte, Duane Navarrete Casas, Ricardo Frontera, Antonio Castiñeiras, Alfonso Niclos Gutiérrez, Juan Matilla Hernández, Antonio Nickel Tetranuclear Molecule Cubane Cluster Methanolate Acyclovirate Crystal structure Thermogravimetry Spectral properties The following supporting information can be downloaded at: https://www.mdpi.com/article/10.3390/cryst13010007/s1, Figure S1: Crystals of compound [Ni(μ2-N7,O6-acv-H)(μ3-MeO)(H2O)]4·8H2O (1).; Structural parameters, TGA curves and IR information. Acknowledgments: We thank the Centre de Tecnologies de la Informació (CTI) at the University of the Balearic Islands (UIB) for the use of their computational facilities. Metal ion interactions with nuclei acids and their constituents represent a multi-faceted and growing research field. This contribution deals with molecular recognition between synthetic purine 17 nucleosides and first-row transition metal complexes, with O- and/or N-amino chelators which are able to 18 engage in intra-molecular N-H···(N or O) and O-H···(N or O) interligand interactions. Crystals of these complexes can also display inter-molecular aromatic π-stacking and/or other non-conventional interactions. In this manuscript, we used 2-(2-aminoethoxy)ethanol (2aee) as a potential N,O(e),O(ol)-chelator for nickel(II). However, unexpectedly, the reaction between NiCl2, acyclovir (acv), and 2aee in methanol afforded parallelepiped apple-green crystals of [Ni(acv-H)(MeO)(H2O)]4·8H2O, (1) a tetranuclear molecule with an equimolar Ni(II):µ3-methanolate(1-):µ2-N7,O6-acyclovirate(1-) (acv-H) ratio. The µ2-N7,O6-(acv-H) metal-binding pattern (MBP) is unprecedented in terms of both its anionic and bridging roles. The single-crystal X-ray diffraction structure as well as thermogravimetric analysis and the (FT-IR +Vis-UV) spectra of 1 are reported. Theoretical density functional theory (DFT) calculations are used to analyse the antiparallel π-stacking interactions that govern the formation of self-assembled dimers in the solid state. 2023-02-24T11:55:25Z 2023-02-24T11:55:25Z 2022-12-21 info:eu-repo/semantics/article Belmont-Sánchez, J.C.; Choquesillo-Lazarte, D.; Navarrete-Casas, R.; Frontera, A.; Castiñeiras, A.; Niclós-Gutiérrez, J.; Matilla-Hernández, A. A Tetranuclear Ni(II)-Cubane Cluster Molecule Build by Four µ3-O-Methanolate (MeO) Ligands, Externally Cohesive by Four Unprecedented Bridging µ2-N7,O6-Acyclovirate (acv-H) Anions. Crystals 2023, 13, 7. [https://doi.org/10.3390/cryst13010007] https://hdl.handle.net/10481/80214 10.3390/cryst13010007 eng http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess Atribución 4.0 Internacional MDPI