In:
Zeitschrift für Kristallographie, Walter de Gruyter GmbH, Vol. 222, No. 10 ( 2007-10), p. 546-550
Abstract:
The crystal structure of C 70 ·Se 8 ·CS 2 was determined from single crystal X-ray diffraction data at 100 K. Due to some peculiarities of the space group Pca 2 1 and the presence of local centres of symmetry, the crystal structure refinement turned out to be problematic. Instead of stabilizing the refinement procedure by means of a very high number of restraints about direct neighbour distances and -angles, and the shape of the probability density function of the carbon atoms of the fullerene molecules, the molecular structure of the C 70 molecules was treated as a rigid body applying a local symmetry restraint in a local coordinate framework, and the TLS-formalism, using the JANA2000 program.The crystal structure may be derived from the NiAs structure type, with the fullerene molecules forming a highly distorted hexagonal closed packing. In order to enable lone-pair-p-interactions between the fullerene and the chalcogene molecules, the Se 8 -rings are shifted from the centres of the octahedral voids towards the triangular faces.
Type of Medium:
Online Resource
ISSN:
0044-2968
DOI:
10.1524/zkri.2007.222.10.546
Language:
English
Publisher:
Walter de Gruyter GmbH
Publication Date:
2007
SSG:
13
