A good-practice guide to solving and refining molecular organic crystal structures from laboratory powder X-ray diffraction data
Kabova, E., Mersiyanova, M., Shankland, K.
It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1107/S2053229625008046 Abstract/SummaryThis article focuses on a specific real-space methodology for solving and refining molecular organic crystal structures, developed by the authors and collaborators. It outlines a practical route from polycrystalline samples to refined crystal structures, emphasizing efficient global optimization by DASH and the robust refinement capabilities of TOPAS. The approach prioritizes laboratory-to-laboratory reproducibility via a standardized workflow that addresses key challenges in molecular organic crystal structure determination
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