A New Organic–Inorganic Hybrid Compound (C5H8N3)2[Cu2Cl6]: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Vibrational Properties and DFT Calculations

Abstract

Bis(2-amino-4-methylpyrimidinium) hexachlorodicuprate(II), (C5H8N3)2[Cu2Cl6], contains a centrosymmetric hexachlorodicuprate group where each Cu atom is coordinated to two bridging Cl atoms in a slightly distorted square planar geometry. There are short contacts between neighboring [Cu2Cl6]2− dimer units. In the crystal, cations and anions are connected by N–H···Cl and C–H···Cl hydrogen bonds into layers parallel to ( $$10\bar{2}$$ ). Hirshfeld surface analyses and fingerprint plots are used for decoding intermolecular interactions in the crystal network and contribution of component units for the construction of the 3D architecture. The vibrational absorption bands were identified by infrared spectroscopy.