Crystal structure and Hirshfeld surface analysis of aqua-(1,10-phenanthroline-κ2 N,N')bis-[3-(2-sulf-an-yl-idene-2,3-di-hydro-1,3-benzoxazol-3-yl)propano-ato-κO]zinc(II) monohydrate.

Abstract

The crystal structure of the title compound, [Zn(C₁₀H₈NO₃S)₂(C₁₂H₈N₂)(H₂O)]·H₂O, is reported together with an analysis of its inter-molecular inter-actions. The Zn^II ion is five-coordinate, being bonded to two monodentate carboxyl-ate O atoms from two crystallographically independent 3-(2-sulfanylidene-2,3-di-hydro-1,3-benzoxazol-3-yl)propano-ate ligands, two N atoms of a chelating 1,10-phenanthroline ligand and one water O atom. The coordination geometry is distorted square-pyramidal (τ₅ ≃ 0.30). Although the two carboxyl-ate ligands adopt the same κO coordination mode, they differ in their Zn-O bond lengths and in the conformations of their propano-ate chains. In the crystal, O-H⋯O hydrogen bonds involving the coordinated and solvent water mol-ecules link the complexes into one-dimensional ribbons parallel to [100], reinforced by C-H⋯O and C-H⋯S contacts. Additional consolidation is provided by π-π stacking inter-actions involving the phenanthroline and benzoxazoline-derived aromatic rings. Hirshfeld surface analysis shows that H⋯H (42.0%), H⋯O/O⋯H (19.1%), H⋯S/S⋯H (13.7%) and H⋯C/C⋯H (11.9%) contacts dominate the inter-molecular surface, while C⋯C contacts (5.8%) are consistent with the observed π-π stacking.