Abstract
Whereas previously reported X‐ray powder diffraction experiments could be interpreted using an isotropic spherical two‐shell model, our recently obtained data cannot. Rather, they were Rietveld‐analyzed using three distinct anisotropic models for the C60F48 molecule featuring the S6, D3 and Th molecular symmetries, respectively. The best fit was obtained for the D3 model, which is consistent with the 19 F NMR characterization of our sample. The χ2 dependence upon the Euler angles of the C60F48 molecule is found to be substantial. The unit cell is very nearly (if not) tetragonal and P 21/n turns out to be a satisfactory space group.
Acknowledgments
This work was supported in part by the Russian Foundation for Basic Research (grant 05‐03‐32808). The authors gratefully acknowledge the use of the Bilbao Crystallographic Server <http://www.cryst.ehu.es>.