L. Krause, Benedikt Niepoetter, C. Schürmann, D. Stalke, R. Herbst‐Irmer
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Statement issued on ‘metrics for crystallographic diffraction- and fit-data: a review of existing ones and the need for new ones’ from Julian Henn
In his preceding review ‘Metrics for crystallographic diffractionand fit-data: a review of existing ones and the need for new ones’ Julian Henn (JH) calls for the need to address problems with σ (Io)s. To corroborate this need he refers in chapter 6 mainly back to two of our examples published recently. He presents them not as the intended bench-mark investigation to avoid overfitting in charge density models but as failed case studies [ref 18 in JH’s review]. Clearly we agree with JH that there are problems with σ (Io)s. As much as we appreciate his overarching aim to improve X-ray structure analyses, we nevertheless feel the need to respond to some of the accuses.
期刊介绍:
Crystallography Reviews publishes English language reviews on topics in crystallography and crystal growth, covering all theoretical and applied aspects of biological, chemical, industrial, mineralogical and physical crystallography. The intended readership is the crystallographic community at large, as well as scientists working in related fields of interest. It is hoped that the articles will be accessible to all these, and not just specialists in each topic. Full reviews are typically 20 to 80 journal pages long with hundreds of references and the journal also welcomes shorter topical, book, historical, evaluation, biographical, data and key issues reviews.