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Obtaining the best results: aspects of data collection, model finalization and inter­pretation of results in small-mol­ecule crystal-structure determination


Linden, Anthony (2020). Obtaining the best results: aspects of data collection, model finalization and inter­pretation of results in small-mol­ecule crystal-structure determination. Acta Crystallographica. Section E: Structure Reports Online, 76(6):765-775.

Abstract

In small-mol­ecule 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 inter­faces. 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 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 inter­pretation of the final results.

Abstract

In small-mol­ecule 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 inter­faces. 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 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 inter­pretation of the final results.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Uncontrolled Keywords:structure determination; reciprocal lattice layer images; twinned data; disorder modelling; use of restraints; validation; interpretation of results; crystal structure
Language:English
Date:1 June 2020
Deposited On:20 May 2020 09:06
Last Modified:20 May 2020 09:06
Publisher:International Union of Crystallography
ISSN:1600-5368
OA Status:Gold
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1107/s2056989020005368
Project Information:
  • : FunderUZH, Department of Chemistry
  • : Grant ID
  • : Project Title

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