NDLI: Ethyl[tris(3-tert-butyl-5-methylpyrazol-1-yl)hydridoborato]zinc(II)

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Ethyl[tris(3-tert-butyl-5-methylpyrazol-1-yl)hydridoborato]zinc(II)

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Ethyl[tris(3-tert-butyl-5-methylpyrazol-1-yl)hydridoborato]zinc(II)

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Kumar, Mukesh Papish, Elizabeth T. Zeller, Matthias
Description	Country affiliation: United States Author Affiliation: Kumar M ( Department of Chemistry, Drexel University, 3141 Chestnut Street, Philadelphia, PA 19104, USA.)
Abstract	The X-ray crystal structure of the title compound, [Zn(C $_{2}H$ $_{5})(C$ $_{24}H$ $_{40}BN$ $_{6})],$ or Tp $^{tBu,Me}ZnEt$ [Tp $^{tBu,Me}$ is tris(3- tert-butyl-5-methylpyrazolyl)hydridoborate], reveals a distorted tetrahedral geometry around the Zn atom. The Zn center is coordinated by three N atoms of the borate ligand and by one C atom of the ethyl group. The present structure and other tetrahedral Tp zinc alkyl complexes are compared with similar Ttz ligands (Ttz is 1,2,4-triazolylborate), but no major differences in the structures are noted, and it can be assumed that variation of the substitution pattern of Tp or Ttz ligands has little or no influence on the geometry of alkylzinc complexes. Refinement of the structure is complicated by a combination of metric pseudosymmetry and twinning. The metrics of the structure could also be represented in a double-volume C-centered orthorhombic unit cell, and the structure is twinned by one of the orthorhombic symmetry operators not present in the actual structure. The twinning lies on the borderline between pseudomerohedral and nonmerohedral. The data were refined as being nonmerohedrally twinned, pseudomerohedrally twinned and untwinned. None of the approaches yielded results that were unambiguously better than any of the others: the best fit between structural model and data was observed using the nonmerohedral approach which also yielded the best structure quality indicators, but the data set is less than 80% complete due to rejected data. The pseudomerohedral and the untwinned structures are complete, but relatively large residual electron densities that are not close to the metal center are found with values up to three times higher than in the nonmerohedral approach.
File Format	HTM / HTML
e-ISSN	20532296
Journal	Acta Crystallographica Section C Crystal Structure Communications
Issue Number	Pt 8
Volume Number	66
Language	English
Publisher	IUCr/Wiley
Publisher Date	2010-08-01
Publisher Place	United States
Access Restriction	Open
Subject Keyword	Discipline Analytical Chemistry Discipline Crystallography Boron Compounds Chemistry Coordination Complexes Zinc Crystallography, X-ray Electrons Ligands Models, Molecular Molecular Structure Research Support, Non-u.s. Gov't Research Support, U.s. Gov't, Non-p.h.s.
Content Type	Text
Resource Type	Article

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