Synthesis and Molecular Structure of Di(3,5-di-tert-butylcatecholato)-dicyclopentadienylzirconium(IV)

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The molecular structure of the zirconium compound, (η⁵-C₅H₅)₂Zr(1,2-O₂C₆H₂-3,5-tert-Bu₂), was determined by a single crystal X-ray diffraction study at 198 K. The compound crystallizes in a triclinic system, space group P1 and Z = 4 with cell parameters of a = 16.198(3)Å, b = 17.010(3)Å, c = 21.600(4)Å, α = 102.476(2)°, β = 111.983(2)°, γ = 101.738(3)°, V = 5115.8(16)ų. The R₁ [I > 2σ(I)] and wR₂ (all data) values are 0.0541 and 0.1379, respectively, for all 22221 independent reflections. The molecular structure analysis reveals the formation of dimers where one oxygen atom of the catechato group coordinates to another zirconium atom in an adjacent molecule.