Acta Cryst. (2013). C69, 981-985 [ doi:10.1107/S0108270113021148 ]
Abstract: The heteroscorpionate ligand bis(3,5-di-tert-butylpyrazol-1-yl)dithioacetate (bdtbpzdta) has been synthesized by reacting bis(3,5-di-tert-butylpyrazol-1-yl)methane with n-BuLi and CS2. The ligand was isolated as [bis(3,5-di-tert-butylpyrazol-1-yl)dithioacetato](tetrahydrofuran)lithium(I) tetrahydrofuran monosolvate, [Li(C24H39N4S2)(C4H8O)]·C4H8O or [Li(bdtbpzdta)(THF)]·THF, in which the lithium cation is bound by the 3N,N',S-coordinated heteroscorpionate ligand. A similar coordination mode is observed for a zinc chloride complex bearing the bdtbpzdta ligand, namely [bis(3,5-di-tert-butylpyrazol-1-yl)dithioacetato]chloridozinc(II), [Zn(C24H39N4S2)Cl] or [Zn(bdtbpzdta)Cl], which exhibits 3N,N',S-coordination and resembles the active site of zinc-containing peptide deformylases (PDFs).
Formula: [Li(C24H39N4S2)(C4H8O)]·C4H8O and [Zn(C24H39N4S2)Cl]
Keywords: crystal structure; lithium; zinc; heteroscorpionate complex; peptide deformylase (PDF) model.
Structure factor file (CIF format) (345.8 kbytes)
Structure factor file (CIF format) (336.0 kbytes)
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