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 [Zr-6(OH-)(8)(H2O)(8)(HGly)(4)(Gly(-))(4)]center dot(SO42-)(6)center dot 14H(2)O (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 Zr-6 core should have no skeleton electrons.