A polymeric zirconium (IV) oxalate complex K2[Zr(C2O4)2(μ-C2O4)] · 2H2O: Structural elucidation, stereo-chemical and Hirshfeld surface analysis

• K2[Zr(C2O4)2(μ-C2O4)].2H2O, is a zirconium (IV) carboxylate polymer displaying interesting polymeric zigzag chains of ZrO8 units running parallel to the c axis.
• Hirshfeld surface and fingerprint plots analysis revealed that O · · · O intermolecular interactions are the most important ones accountable for the reinforcement of the supramolecular assembly of the coordination polymers.
• The thermal decomposition has been studied by coupled ATD-TGA and supplemented by infrared and Raman emission spectroscopy as a function of temperature.

Within the scope of a systematic study of eight-coordinate ZrIV chelates, a mixed potassium trioxalatozirconate (IV) complex, namely K2[Zr(C2O4)2(μ-C2O4)] · 2H2O, has been synthesized. Its structure framework represents a zirconium (IV) carboxylate polymer displaying interesting polymeric zigzag chains of ZrO8 units running parallel to the c axis. Stereo-chemical study of polyhedral eight-vertex structure revealed that in ZrO8 the average in the coordination polyhedral is a Biaugmented trigonal prism J50 chelate. Hirshfeld surface and fingerprint plot analysis revealed that O · · · O intermolecular interactions are the most important ones accountable for the reinforcement of the supramolecular assembly of the coordination polymers. The thermal decomposition has been studied by coupled ATD-TGA and supplemented by infrared and Raman emission spectroscopy as a function of temperature which nicely corroborated the crystal structure and suggest a deformation in the Zr–O chelate with departure of water molecules.

The structure of K2[Zr(C2O4)2(μ-C2O4)] · 2H2O displays interesting polymeric zigzag chains of ZrO8 units. Stereo-chemical study of polyhedral eight-vertex structure revealed that in ZrO8 the average in the coordination polyhedral is a Biaugmented trigonal prism J50 chelate with a strong deformation. Hirshfeld surface analysis exposes interactions experienced by oxalate ligands.Figure optionsDownload as PowerPoint slide