Molecular and crystal structures of decamethylruthenocene (η5-C5Me5)2Ru in the temperature range 153–300 K: Thermal motion in a crystal according to ... View Full Text


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Article Info

DATE

2003-03

AUTHORS

I. E. Zanin, M. Yu. Antipin

ABSTRACT

The crystal structure of decamethylruthenocene (η5-C5Me5)2Ru (I) is investigated by X-ray diffraction. It is demonstrated that the compound studied crystallizes in two polymorphic modifications, namely, modification Ia with space group P21/m (Z = 2) in the temperature range 153–300 K and modification Ibwith space group P21/n (Z = 4) at 203 K. No temperature phase transition between the modifications is found. In crystal Ia, the molecule occupies a special position in the mirror plane. In crystal Ib, the molecule is located in the general position. The cyclic ligands η5-C5Me5, (Cp*) are aligned parallel to each other and adopt an eclipsed conformation. The bond lengths in compounds Ia and Ib are identical. Analysis of the anisotropic displacement parameters of the atoms indicates that molecules Ia and Ib are not structurally rigid and that the Cp* rings involved in these molecules can execute independent librations. In the temperature range 153–300 K, the Cp*(1) ligand in molecule Ia is statically disordered over two positions. The barrier heights B5 for rotation of the Cp* ligands are estimated both from the root-mean-square amplitudes of librations 〈ϕ2〉 and with the use of the atom-atom potential method. More... »

PAGES

249-258

Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/1.1564204

DOI

http://dx.doi.org/10.1134/1.1564204

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1049045588


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