Obtaining the best results: aspects of data collection, model finalization and inter-pretation of results in small-mol-ecule crystal-structure determination

Acta Crystallographica. Section E, Crystallographic Communications
Anthony Linden

Abstract

In small-mol-ecule single-crystal structure determination, we now have at our disposal an inspiring range of fantastic diffractometers with better, brighter sources, and faster, more sensitive detectors. Faster and more powerful computers provide integrated tools and software with impressive graphical user inter-faces. Yet these tools can lead to the temptation not to check the work thoroughly and one can too easily overlook tell-tale signs that something might be amiss in a structure determination; validation with checkCIF is not always revealing. This article aims to encourage practitioners, young and seasoned, by enhancing their structure-determination toolboxes with a selection of tips and tricks on recognizing and handling aspects that one should constantly be aware of. Topics include a pitfall when setting up data collections, the usefulness of reciprocal lattice layer images, processing twinned data, tips for disorder modelling and the use of restraints, ensuring hydrogen atoms are added to a model correctly, validation beyond checkCIF, and the derivation and inter-pretation of the final results.

References

Apr 1, 1990·Acta Crystallographica. Section B, Structural Science·M C EtterJ Bernstein
Aug 6, 2000·Acta Crystallographica. Section A, Foundations of Crystallography·H D Flack, G Bernardinelli
Dec 30, 2014·Acta Crystallographica. Section A, Foundations and Advances·George M Sheldrick
Jan 9, 2015·Acta Crystallographica. Section C, Structural Chemistry·George M Sheldrick
Jan 9, 2015·Acta Crystallographica. Section C, Structural Chemistry·Anthony L Spek
Jun 20, 2015·Journal of Applied Crystallography·Lennard KrauseDietmar Stalke
Apr 7, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Colin R GroomSuzanna C Ward
Dec 25, 2019·Acta Crystallographica. Section E, Crystallographic Communications·William Clegg
Jan 11, 2020·Acta Crystallographica. Section E, Crystallographic Communications·Anthony L Spek
Feb 13, 2020·Journal of Applied Crystallography·Clare F MacraePeter A Wood

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Citations

Jun 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Massimiliano AschiGustavo Portalone
Sep 3, 2020·ACS Central Science·Cornelius GroppOmar M Yaghi

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Methods Mentioned

BETA
electron diffraction
X-ray

Software Mentioned

SADABS
Mercury
SHELXL
NoMove
SQUEEZE
EADP
checkCIF
CrysAlis PRO
PLATON NoMove
Calc All

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