Synthesis, structure and computational study of di-acetato-bis-(2-amino-6-fluoro-1,3-benzo-thia-zole-κN 3)zinc(II).

Abstract

In the title zinc(II) complex, [Zn(C₂H₃O₂)₂(C₇H₅FN₂S)₂], the Zn^II atom adopts a tetra-hedral coordination geometry (τ₄ = 0.96), defined by two nitro-gen atoms from two neutral 2-amino-6-fluoro-1,3-benzo-thia-zole ligands and two oxygen atoms from two monodentately coordinated acetate anions. The crystal packing is governed by classical N-H⋯O hydrogen bonds, which generate one-dimensional chains extending along the [011] direction. These chains are further reinforced by bifurcated N-H⋯(O,F) hydrogen bonds together with C-H⋯π, O⋯π, and offset π-π inter-actions, resulting in a robust three-dimensional supra-molecular framework. Hirshfeld surface analysis reveals that H⋯H (31.5%), C⋯H/H⋯C (16.3%), O⋯H/H⋯O (13.0%), F⋯H/H⋯F (12.9%), and S⋯H/H⋯S (10.2%) contacts make the largest contributions to the crystal packing, while a void analysis confirms the efficient packing of the mol-ecules within the crystal.