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Automated Crystal Structure Determination Has its Pitfalls: Correction to the Crystal Structures of Iodine Azide
Author(s) -
Müller Ulrich,
Ivlev Sergei,
Schulz Stephan,
Wölper Christoph
Publication year - 2021
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.202105666
Subject(s) - azide , iodine , crystallography , yield (engineering) , crystal structure , diffraction , crystal (programming language) , unit (ring theory) , chemistry , materials science , computer science , mathematics , physics , optics , organic chemistry , programming language , mathematics education , metallurgy
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.