Direct structure determination of a multicomponent molecular crystal prepared by a solid-state grinding procedure |
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Authors: | Cheung Eugene Y Kitchin Simon J Harris Kenneth D M Imai Yoshitane Tajima Nobuo Kuroda Reiko |
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Institution: | School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT, United Kingdom. |
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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. |
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