Crystal structure and Hirshfeld surface analysis of mono/bis(aqua-jO)[N-(2-oxidobenzylidene)valinato-j³O,N,O⁰]copper(II): dimeric Schiff base copper(II) complexes having different numbers of coordinated water molecules

The molecular structure of the title compound, [Cu(C₁₂H₁₃N₂O₃)(H₂O)₂]·[Cu(C₁₂H₁₃N₂O₃)(H₂O)], consists of two different molecules in the asymmetric unit. Both of the structures consist of a tridentate ligand synthesized from l-valine and salicylaldehyde, and one water molecule or two water molecules coordinating to Cu^II. They have a square-planar (molecule 1) or a square-pyramidal (molecule 2) coordination geometry. In the crystal, the molecules form intra- and intermolecular O—H· · ·O hydrogen bonds involving the coordinated water molecules and other sites. A Hirshfeld surface analysis indicated that the most important contributions to the packing are from H· · ·H [52.9% (molecule 1) and 51.1% (molecule 2)] and H· · ·O/ O· · ·H [21.2% (molecule 1) and 25.8% (molecule 2)] contacts. In addition, an electrostatic potential map was also obtained from DFT calculations to support the discussion of the intermolecular interactions.