Crystal structure and Hirshfeld surface analysis of mono/bis(aqua-κ O )[ N -(2-oxidobenzylidene)valinato-κ 3 O , N , O ′]copper(II): dimeric Schiff base copper(II) complexes having different numbers of coordinated water molecules

The molecular structure of the title compound, [Cu(C 12 H 13 N 2 O 3 )(H 2 O) 2 ]·[Cu(C 12 H 13 N 2 O 3 )(H 2 O)], 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.