Amy Jayne Thompson, Jacob John Whittaker, Aidan James Brock, Hydar Ali Baanoon AL-Fayaad, Kasun Sankalpa Athukorala Arachichage, Michael Craig Pfrunder, John Cameron McMurtrie* and Jack Kay Clegg*,
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Is a Crystal Structure Enough? Reflecting on the Reliability of SCXRD in the Age of Automation
Unequivocally establishing chemical connectivity and ultimately chemical identity is of central importance to all branches of science and particularly chemistry. Accordingly, the determination of a crystal structure is often considered the “gold standard” as this technique can unambiguously establish both the connectivity and identity of a compound. Crystal structure data, however, are prone to misinterpretation, and the increasing development of automatic data processing and verification has the potential to result in an epidemic of incorrectly modeled crystal structures. Here, we present a series of case studies where structures were modeled to current publication standards with the incorrect chemical composition. It is essential that researchers, referees, editors, and the scientific community be vigilant in upholding the scientific method.
期刊介绍:
The aim of Crystal Growth & Design is to stimulate crossfertilization of knowledge among scientists and engineers working in the fields of crystal growth, crystal engineering, and the industrial application of crystalline materials.
Crystal Growth & Design publishes theoretical and experimental studies of the physical, chemical, and biological phenomena and processes related to the design, growth, and application of crystalline materials. Synergistic approaches originating from different disciplines and technologies and integrating the fields of crystal growth, crystal engineering, intermolecular interactions, and industrial application are encouraged.