Acta Crystallographica Section C

Volume 65, Part 11 (November 2009)

metal-organic compounds

 

Insight into the structures of [M(C₅H₄I)(CO)₃] and [M₂(C₁₂H₈)(CO)₆] (M = Mn and Re) containing strong IO and (CO)-(CO) interactions

A. S. Romanov, J. M. Mulroy, M. Yu. Antipin and T. V. Timofeeva

Abstract: The compounds tricarbonyl(⁵-1-iodocyclopentadienyl)manganese(I), [Mn(C₅H₄I)(CO)₃], (I), and tricarbonyl(⁵-1-iodocyclopentadienyl)rhenium(I), [Re(C₅H₄I)(CO)₃], (III), are isostructural and isomorphous. The compounds [-1,2(⁵)-acetylenedicyclopentadienyl]bis[tricarbonylmanganese(I)] or bis(cymantrenyl)acetylene, [Mn₂(C₁₂H₈)(CO)₆], (II), and [-1,2(⁵)-acetylenedicyclopentadienyl]bis[tricarbonylrhenium(I)], [Re₂(C₁₂H₈)(CO)₆], (IV), are isostructural and isomorphous, and their molecules display inversion symmetry about the mid-point of the ligand CC bond, with the (CO)₃M(C₅H₄) (M = Mn and Re) moieties adopting a transoid conformation. The molecules in all four compounds form zigzag chains due to the formation of strong attractive IO [in (I) and (III)] or (CO)-(CO) [in (I) and (IV)] interactions along the crystallographic b axis. The zigzag chains are bound to each other by weak intermolecular C-HO hydrogen bonds for (I) and (III), while for (II) and (IV) the chains are bound to each other by a combination of weak C-HO hydrogen bonds and (Csp²)-(Csp²) stacking interactions between pairs of molecules. The (CO)-(CO) contacts in (II) and (IV) between carbonyl groups of neighboring molecules, forming pairwise interactions in a sheared antiparallel dimer motif, are encountered in only 35% of all carbonyl interactions for transition metal-carbonyl compounds.

Formula: [Mn(C₅H₄I)(CO)₃], [Mn₂(C₁₂H₈)(CO)₆], [Re(C₅H₄I)(CO)₃] and [Re₂(C₁₂H₈)(CO)₆]

	Structure factor file (CIF format) (112.0 kbytes) [ doi:10.1107/S0108270109035902/sq3211Isup2.hkl ] Contains datablock I
	Structure factor file (CIF format) (125.4 kbytes) [ doi:10.1107/S0108270109035902/sq3211IIsup3.hkl ] Contains datablock II
	Structure factor file (CIF format) (115.1 kbytes) [ doi:10.1107/S0108270109035902/sq3211IIIsup4.hkl ] Contains datablock III
	Structure factor file (CIF format) (101.7 kbytes) [ doi:10.1107/S0108270109035902/sq3211IVsup5.hkl ] Contains datablock IV

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