IUCr journals

Element-selective charge density visualization of endohedral metallofullerenes using synchrotron X-ray multi-wavelength anomalous powder diffraction data

J. Appl. Cryst. (2013). 46, 649-655 (http://doi.org/mvd)


The accurate determination of specific atom sites in a crystal structure during crystallographic analysis is an area of immense importance. In this study, we have developed a method for the determination of an element-selective structure from multi-wavelength anomalous powder diffraction (MAPD) via the combination of Rietveld and MEM charge density analysis. The capabilities and usefulness of the present method are demonstrated by the structural analysis of endohedral metallofullerene, Y@C82, 1:1 co-crystallized with toluene, which shows some complicated disorder involving the yttrium atom.

S. Maki, E. Nishibori, D. Kawaguchi, M. Sakata, M. Takata, T. Inoue and H. Shinohara