title: Direct structure determination of a multicomponent molecular crystal prepared by a solid-state grinding procedure.
abstract: 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.
authors.affiliation: School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT, United Kingdom.
authors.forename: Eugene Y
authors.initials: EY
authors.lastname: Cheung
authors.forename: Simon J
authors.initials: SJ
authors.lastname: Kitchin
authors.forename: Kenneth D M
authors.initials: KD
authors.lastname: Harris
authors.forename: Yoshitane
authors.initials: Y
authors.lastname: Imai
authors.forename: Nobuo
authors.initials: N
authors.lastname: Tajima
authors.forename: Reiko
authors.initials: R
authors.lastname: Kuroda