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Automated Crystal Structure Determination Has its Pitfalls: Correction to the Crystal Structures of Iodine Azide

Previously published crystal structure determinations of two modifications of iodine azide (IN(3)) are corrected. In the original determinations, the very weak X‐ray reflections with odd k Miller indices had been discarded, resulting in too small unit cells and models with misordered, partly occupie...

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Autores principales: Müller, Ulrich, Ivlev, Sergei, Schulz, Stephan, Wölper, Christoph
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8361933/
https://www.ncbi.nlm.nih.gov/pubmed/34061418
http://dx.doi.org/10.1002/anie.202105666
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author Müller, Ulrich
Ivlev, Sergei
Schulz, Stephan
Wölper, Christoph
author_facet Müller, Ulrich
Ivlev, Sergei
Schulz, Stephan
Wölper, Christoph
author_sort Müller, Ulrich
collection PubMed
description Previously published crystal structure determinations of two modifications of iodine azide (IN(3)) are corrected. In the original determinations, the very weak X‐ray reflections with odd k Miller indices had been discarded, resulting in too small unit cells and models with misordered, partly occupied atomic positions. Using the original diffraction data, refinements with the correct unit cells yield structures of polymeric (−I−N(3)−)(n) chains that are interlocked to layers. A skilled look at the primary X‐ray data is always recommended to overcome the lack of crystallographic expertise of computers at automated structure determinations.
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spelling pubmed-83619332021-08-17 Automated Crystal Structure Determination Has its Pitfalls: Correction to the Crystal Structures of Iodine Azide Müller, Ulrich Ivlev, Sergei Schulz, Stephan Wölper, Christoph Angew Chem Int Ed Engl Communications Previously published crystal structure determinations of two modifications of iodine azide (IN(3)) are corrected. In the original determinations, the very weak X‐ray reflections with odd k Miller indices had been discarded, resulting in too small unit cells and models with misordered, partly occupied atomic positions. Using the original diffraction data, refinements with the correct unit cells yield structures of polymeric (−I−N(3)−)(n) chains that are interlocked to layers. A skilled look at the primary X‐ray data is always recommended to overcome the lack of crystallographic expertise of computers at automated structure determinations. John Wiley and Sons Inc. 2021-06-29 2021-08-02 /pmc/articles/PMC8361933/ /pubmed/34061418 http://dx.doi.org/10.1002/anie.202105666 Text en © 2021 The Authors. Angewandte Chemie International Edition published by Wiley-VCH GmbH https://creativecommons.org/licenses/by/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
spellingShingle Communications
Müller, Ulrich
Ivlev, Sergei
Schulz, Stephan
Wölper, Christoph
Automated Crystal Structure Determination Has its Pitfalls: Correction to the Crystal Structures of Iodine Azide
title Automated Crystal Structure Determination Has its Pitfalls: Correction to the Crystal Structures of Iodine Azide
title_full Automated Crystal Structure Determination Has its Pitfalls: Correction to the Crystal Structures of Iodine Azide
title_fullStr Automated Crystal Structure Determination Has its Pitfalls: Correction to the Crystal Structures of Iodine Azide
title_full_unstemmed Automated Crystal Structure Determination Has its Pitfalls: Correction to the Crystal Structures of Iodine Azide
title_short Automated Crystal Structure Determination Has its Pitfalls: Correction to the Crystal Structures of Iodine Azide
title_sort automated crystal structure determination has its pitfalls: correction to the crystal structures of iodine azide
topic Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8361933/
https://www.ncbi.nlm.nih.gov/pubmed/34061418
http://dx.doi.org/10.1002/anie.202105666
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