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Artículo

Increasing data completeness in synchrotron tts-microdiffraction experiments for δ-recycling phasing of low-symmetry compounds

Rius, Jordi; Vallcorba, Oriol; Crespi, Anna; Colombo, FernandoIcon
Fecha de publicación: 01/2017
Editorial: De Gruyter
Revista: Zeitschrift für Kristallographie Crystalline Materials
ISSN: 2194-4946
e-ISSN: 2196-7105
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Meteorología y Ciencias Atmosféricas

Resumen

Successful phasing of synchrotron through-the-substrate microdiffraction data by δ-recycling direct-methods largely depends on the number of missing intensities caused by the limited sample rotation range [J. Rius, Direct phasing from Patterson syntheses by δ recycling. Acta Cryst. A 2012, 68, 77–81]. Particularly, for the unfavorable triclinic system, dataset completeness resulting from a single series of consecutive ϕ-scans covering a total ϕ interval of ±35° is around 41%. This value is not enough for the routinary solution of a crystal structure by δ-recycling but can be increased by ~29% by applying the orthogonal χ strategy consisting of merging the information of two series of orthogonal ϕ-scans collected at the same microvolume of the polished thin section. Test calculations using simulated and experimental tts-data of the triclinic mineral axinite confirm that, with the help of the orthogonal χ strategy, crystal structures can be solved routinely. Since data in the ±35 ϕ-interval are normally accessible even for relatively thick glass-substrates (1–1.5 mm), a crystal structure can be determined from a single microvolume. For high-symmetry phases, due to the Laue symmetry redundancy, a single series of ϕ-scans normally suffices for the application of δ-recycling. However, when for experimental causes this series is incomplete, the orthogonal χ strategy also provides a simple way to increase the completeness which besides allowing solving the structure, is also beneficial for the subsequent refinement.
Palabras clave: Recycling Phasing , Polished Thin Sections , Structure Solution , X-Ray Data Completeness
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/44906
URL: https://www.degruyter.com/view/j/zkri.ahead-of-print/zkri-2017-2064/zkri-2017-20
DOI: http://dx.doi.org/10.1515/zkri-2017-2064
Colecciones
Articulos(CICTERRA)
Articulos de CENTRO DE INVEST.EN CS.DE LA TIERRA
Citación
Rius, Jordi; Vallcorba, Oriol; Crespi, Anna; Colombo, Fernando; Increasing data completeness in synchrotron tts-microdiffraction experiments for δ-recycling phasing of low-symmetry compounds; De Gruyter; Zeitschrift für Kristallographie Crystalline Materials; 232; 12; 1-2017; 827–834
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