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A tribenzylidenemethane–tantalum compound: some experiences with 'inversion twinning'

Schaefer, W. P. and Marsh, R. E. and Rodriguez, G. and Bazan, G. C. (1996) A tribenzylidenemethane–tantalum compound: some experiences with 'inversion twinning'. Acta crystallographica. Section B, Structural science, 52 (3). pp. 465-470. ISSN 0108-7681. doi:10.1107/S0108768195013255.

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The six-electron-donating ligand tribenzylidenemethandiide has been used to form a tantalum (group 5) mimic, (η^5-cyclopentadienyl)(η^4-tribenzylidenemethandiide)dimethyltantalum, of a group 4 bent metallocene. The material crystallizes with two molecules in the asymmetric unit with quite different packing arrangements, although the overall structures of the two are similar. The Cp and methyl ligands are disordered about a threefold axis. Crystal data: [Ta{(C_7H_6)_3C}(C_5H_5)(CH_3), trigonal P31c, with a = 12.681 (3), c = 16.124 (5) Å, V = 2245.5 (7) Å^3, T = 293 K, Z = 4, M_r = 558.47, D_x = 1.65 g cm^(-3), F(000) = 1104, Mo Kα, λ = 0.71073 Å, µ = 4.91 mm^(-1), R = 0.020 for 1319 reflections with F_o > 4σ(F_o); S = 2.18. Because of crystal decay, three separate crystals were needed for a full data set. These polar (but achiral) crystals showed apparently differing amounts of inversion twinning, leading to problems in accurately merging the three data sets and refining the structure. These problems are discussed briefly.

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Additional Information:© 1996 International Union of Crystallography. Received 24 April 1995; accepted 25 September 1995. We thank Ken Hardcastle and Larry Henling for help with the SHELX programs and data collection. We also thank the referees and the Co-editor for many helpful suggestions.
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Caltech Division of Chemistry and Chemical Engineering9069
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ID Code:73664
Deposited By: Tony Diaz
Deposited On:26 Jan 2017 00:37
Last Modified:11 Nov 2021 05:20

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