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A non-mathematical introduction to the superspace description of modulated structures

Titelangaben

Wagner, Trixie ; Schönleber, Andreas:
A non-mathematical introduction to the superspace description of modulated structures.
In: Acta Crystallographica Section B. Bd. 65 (Juni 2009) Heft 3 . - S. 249-268.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768109015614

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Link zum Volltext (externe URL): Volltext

Abstract

The X-ray analysis of (6R,7aS)-6-(tert-butyl-dimethylsilanyloxy)-1-hydroxy-2-phenyl-5,6,7,7a-tetrahydropyrrolizin-3-one, C₁₉H₂₇NO₃Si, revealed a diffraction pattern which is typical for modulated structures: strong Bragg peaks surrounded by weaker reflections which cannot be indexed with the same three reciprocal lattice vectors that are used to describe the strong peaks. For this class of crystal structures the concept of superspace has been developed which, however, for many crystallographers still constitutes a Gordian Knot. As a possible tool to cut this knot the crystal structure of the above-mentioned tetrahydropyrrolizinone derivative is presented as an illustrative example for handling and describing the modulated structure of a typical pharmaceutical (i.e. molecular) compound. Having established a working knowledge of the concepts and terminology of the superspace approach a concise and detailed description of the complete process of peak indexing, data processing, structure solution and structure interpretation is presented for the incommensurately modulated crystal structure of the above-mentioned compound. The superspace symmetry applied is P2₁(α0γ)0; the (incommensurate) q vector components at 100K are α = 0.1422(2) and γ = 0.3839(8).

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Publikationsform: Artikel in einer Zeitschrift
Begutachteter Beitrag: Ja
Keywords: molecular compound; incommensurately modulated structure; superspace; teaching
Institutionen der Universität: Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften > Lehrstuhl Kristallographie
Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften > Lehrstuhl Kristallographie > Lehrstuhl Kristallographie - Univ.-Prof. Dr. Sander van Smaalen
Fakultäten
Fakultäten > Fakultät für Mathematik, Physik und Informatik
Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften
Titel an der UBT entstanden: Ja
Themengebiete aus DDC: 500 Naturwissenschaften und Mathematik > 530 Physik
Eingestellt am: 10 Aug 2015 10:22
Letzte Änderung: 10 Aug 2015 10:22
URI: https://eref.uni-bayreuth.de/id/eprint/17851