Direct structure determination of a multicomponent molecular crystal prepared by a solid-state grinding procedure.
A three-component molecular cocrystal material has been prepared by a solvent-free route involving mechanical grinding of the pure phases of the individual components. This material is not accessible from conventional solution-state crystallization procedures. Due to the fact that the grinding procedure intrinsically leads to a microcrystalline powder sample, the use of powder X-ray diffraction data is essential for structure determination. This work emphasizes the scope and utility of ab initio structure solution directly from powder X-ray diffraction data for carrying out structural characterization of new materials prepared via the solid-state grinding route, leading to the opportunity to establish structure-property relationships for such materials.
Cheung
Eugene Y
EY
School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT, United Kingdom.
Kitchin
Simon J
SJ
Harris
Kenneth D M
KD
Imai
Yoshitane
Y
Tajima
Nobuo
N
Kuroda
Reiko
R