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Redetermination of (?-s-cis-1,3-butadiene)tricarbonyl-iron(0).

ABSTRACT: The crystal structure of the title compound, [Fe(C(4)H(6))(CO)(3)], was previously reported by Mills & Robinson [Acta Cryst. (1963) ?, 16, 758-761]. The compound crystallizes in the centrosymmetric space goup Pnma with the complex located on a mirror plane. The redetermination of this structure at 100?K yielded almost equilibrated C-C bond lengths within the butadiene ligand according to a metal-to-ligand bonding-back-bonding mechanism. The C-C bond lengths presented herein are significantly shorter than those reported earlier. The H-atom positions that have not been reported so far were located by difference Fourier maps. The positional parameters of all H atoms and individual U(iso) values were refined freely.

SUBMITTER: Reiss GJ

PROVIDER: S-EPMC3009352 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature

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Redetermination of (η-s-cis-1,3-butadiene)tricarbonyl-iron(0).

Reiss Guido J GJ

Acta crystallographica. Section E, Structure reports online 20101009 Pt 11

The crystal structure of the title compound, [Fe(C(4)H(6))(CO)(3)], was previously reported by Mills & Robinson [Acta Cryst. (1963) ▶, 16, 758-761]. The compound crystallizes in the centrosymmetric space goup Pnma with the complex located on a mirror plane. The redetermination of this structure at 100 K yielded almost equilibrated C-C bond lengths within the butadiene ligand according to a metal-to-ligand bonding-back-bonding mechanism. The C-C bond lengths presented herein are significantly sho ...[more]

PMID: 21588810

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