Molecular dimers in the complex
We performed PIXEL energy calculation to obtain intermolecular interactions energies for different molecular dimers formed in the crystal structure (Table 2). These dimers are held together by various intermolecular interactions. It should be noted that both stabilizing and destabilizing molecular pairs are existed in the dihydrated complex.
The stabilizing molecular dimers are formed between different charged-charged and charged-uncharged species such as cation···anion [+1···-1], cation···H2O [+1···0] and anion···H2O [-1···0] pairs. Among stabilizing dimers, the dimers (motifs D1-D4, Table 2) formed by lysinium···mandelate ions are strong. The other stabilizing pairs (motifs D5-D9) formed by cation-water and anion-water components are relatively weaker dimers.