title: Ethyl[tris(3-tert-butyl-5-methylpyrazol-1-yl)hydridoborato]zinc(II).
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.
authors.affiliation: Department of Chemistry, Drexel University, 3141 Chestnut Street, Philadelphia, PA 19104, USA.
authors.forename: Mukesh
authors.initials: M
authors.lastname: Kumar
authors.forename: Elizabeth T
authors.initials: ET
authors.lastname: Papish
authors.forename: Matthias
authors.initials: M
authors.lastname: Zeller
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D056831:Coordination Complexes / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004583:Electrons; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure; D015032:Zinc / Q000737:chemistry*
chemical_list: D001896:Boron Compounds; D056831:Coordination Complexes; D008024:Ligands; C552260:ethyl(tris(3-tert-butyl-5-methylpyrazol-1-yl)hydridoborato)zinc(II); D015032:Zinc