Synthesis, structural elucidation, spectroscopic and Hirshfeld surface analysis of a new organic cyclohexaphosphate, (C12H19N2)4(Li)2(P6O18)(H2O)4

The synthesis and properties of the new tetrakis [1-(2,3-dimethylphenyl)piperazinium] bis(lithium-ion) cyclohexaphosphate tetrahydrate, (C12H19N2)4(Li)2(P6O18)(H2O)4 (I) are reported. This compound was characterized by X-ray diffraction (XRD), spectroscopy (NMR and FT-IR) and Hirshfeld analysis. Electronic properties such as HOMO and LUMO energies were derived. The solved molecular structure of (C12H19N2)4(Li)2(P6O18)(H2O)4 revealed that the atomic arrangement of (I) is built up from alternated organic and inorganic species. Adjacent P6O18 rings are linked via corner-sharing by LiO5 pseudo-square pyramids, generating anionic layers parallel to the (001) crystallographic plane at z = 1/2 with the organic groups located between them. The 3D-supramolecular network is stabilized by N–H…O and O–H…O hydrogen bonds, by Oδ−…Li+ ionic bridges and also by extensive hydrophobic interactions involving the organic cations as checked by Hirshfeld surface analysis. The van der Waals contacts play a key role in the consolidation of the packing of the structure of (C12H19N2)4(Li)2(P6O18)(H2O)4.