Synthesis and Structural Determination of a Hexanuclear Zirconium Glycine Compound Formed in Aqueous Solution

Single crystals of a zirconium−glycine compound have been first grown in aqueous solution via an excess acid and extra stabilizer approach. The crystal structure [Zr6(OH−)8(H2O)8(HGly)4(Gly−)4]·(SO42−)6·14H2O (CP-1) has been characterized by single-crystal X-ray diffraction. The structure revealed that it is composed of hexa-zirconium octahedral clusters coordinated by eight carboxylic acid groups of glycine. The charge assignment is also consistent with the electronic structure calculations, and the computational result reveals that the Zr6 core should have no skeleton electrons.