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Determination of the distribution of elements with similar electron counts: a practical guide for resonant X‐ray scattering
Author(s) -
Welzmiller Simon,
Urban Philipp,
Fahrnbauer Felix,
Erra Loredana,
Oeckler Oliver
Publication year - 2013
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889813008923
Subject(s) - scattering , contrast (vision) , computational physics , distribution (mathematics) , anomalous scattering , crystal (programming language) , electron scattering , diffraction , set (abstract data type) , quality (philosophy) , electron , x ray , physics , reliability (semiconductor) , optics , mathematics , computer science , mathematical analysis , quantum mechanics , programming language , power (physics)
This article attempts to present straightforward and easy‐to‐understand guidelines for the determination of element distribution in compounds lacking X‐ray scattering contrast because they have similar electron counts. Different sources of anomalous dispersion correction terms (especially Δ f ′ values) are compared with respect to their suitability, reliability and quality. Values from databases are compared with Δ f values calculated from fluorescence spectra and those refined from single‐crystal diffraction data, using both reference crystals without scattering contrast problems and crystals containing elements with similar electron counts. The number of data sets required to determine reliably the element distribution and the optimum wavelengths to be used are discussed. Joint multiple data set refinements are suitable for the refinement of multiply mixed occupancies of elements lacking scattering contrast. The most straightforward method of obtaining Δ f ′ values depends on the complexity of the problem to be solved and the precision required.