Tables for
Volume H
Powder diffraction
Edited by C. J. Gilmore, J. A. Kaduk and H. Schenk

International Tables for Crystallography (2018). Vol. H, ch. 3.5, p. 285

Figure 3.5.2 

A. Le Baila*

aUniversité du Maine, Institut des Molécules et Matériaux du Mans, UMR CNRS 6283, Avenue Olivier Messiaen, 72085 Le Mans Cedex 9, France
Correspondence e-mail:

[Figure 3.5.2]
Figure 3.5.2

The C6F10 Monte Carlo molecule positioning by the real-space ESPOIR program produces that best fit (Rp = 13.6%) of the pseudo powder pattern built from the previously extracted |Fhkl| values (Fig. 3.5.1[link]), overcoming the equipartition problem at the reduction stage. Compared to Fig. 3.5.1[link], which shows intensities, the multiplicity and geometrical factors are removed, leading to structure-factor amplitudes.