TY - JOUR
T1 - Element-selective charge density visualization of endohedral metallofullerenes using synchrotron X-ray multi-wavelength anomalous powder diffraction data
AU - Maki, Sachiko
AU - Nishibori, Eiji
AU - Kawaguchi, Daisuke
AU - Sakata, Makoto
AU - Takata, Masaki
AU - Inoue, Takashi
AU - Shinohara, Hisanori
PY - 2013/6
Y1 - 2013/6
N2 - An algorithm for determining the element-selective charge density has been developed using the maximum entropy method (MEM), Rietveld analysis and synchrotron X-ray multi-wavelength anomalous powder diffraction data. This article describes in detail both experimental and analytical aspects of the developed method. A structural study of yttrium mono-metallofullerene, Y@C82, 1:1 co-crystallized with toluene using the present technique is reported in order to demonstrate the applicability of the method even when only medium resolution data are available (d > 1.32Å). Element-selective MEM charge density maps, computed from synchrotron X-ray powder diffraction data collected at three distinct wavelengths around the yttrium K-absorption edge (∼0.727A), are employed for determining three crystallographic sites of the disordered yttrium.
AB - An algorithm for determining the element-selective charge density has been developed using the maximum entropy method (MEM), Rietveld analysis and synchrotron X-ray multi-wavelength anomalous powder diffraction data. This article describes in detail both experimental and analytical aspects of the developed method. A structural study of yttrium mono-metallofullerene, Y@C82, 1:1 co-crystallized with toluene using the present technique is reported in order to demonstrate the applicability of the method even when only medium resolution data are available (d > 1.32Å). Element-selective MEM charge density maps, computed from synchrotron X-ray powder diffraction data collected at three distinct wavelengths around the yttrium K-absorption edge (∼0.727A), are employed for determining three crystallographic sites of the disordered yttrium.
KW - endohedral metallofullerenes
KW - multi-wavelength anomalous powder diffraction
KW - synchrotron X-ray diffraction
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U2 - 10.1107/S002188981300592X
DO - 10.1107/S002188981300592X
M3 - Article
AN - SCOPUS:84877842095
VL - 46
SP - 649
EP - 655
JO - Journal of Applied Crystallography
JF - Journal of Applied Crystallography
SN - 0021-8898
IS - 3
ER -