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Use of TALP with laboratory powder diffraction data from 2D detectors

Published online by Cambridge University Press:  14 November 2013

Oriol Vallcorba ,
Anna Crespi ,
Jordi Rius  and
Carles Miravitlles
Oriol Vallcorba
Affiliation:
Institut de Ciència de Materials de Barcelona (CSIC), Campus de la UAB, 08193-Bellaterra, Catalunya, Spain.
Anna Crespi
Affiliation:
Institut de Ciència de Materials de Barcelona (CSIC), Campus de la UAB, 08193-Bellaterra, Catalunya, Spain.
Jordi Rius
Affiliation:
Institut de Ciència de Materials de Barcelona (CSIC), Campus de la UAB, 08193-Bellaterra, Catalunya, Spain.
Carles Miravitlles
Affiliation:
Institut de Ciència de Materials de Barcelona (CSIC), Campus de la UAB, 08193-Bellaterra, Catalunya, Spain.
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Abstract

The viability of the direct-space strategy TALP (Vallcorba et al., 2012b) to solve crystal structures of molecular compounds from laboratory powder diffraction data is shown. The procedure exploits the accurate metric refined from a ‘Bragg-Brentano’ powder pattern to extract later the intensity data from a second ‘texture-free’ powder pattern with the DAJUST software (Vallcorba et al., 2012a). The experimental setup for collecting this second pattern consists of a circularly collimated X-ray beam and a 2D detector. The sample is placed between two thin Mylar® foils, which reduces or even eliminates preferred orientation. With the combination of the DAJUST and TALP software a preliminary but rigorous structural study of organic compounds can be carried out at the laboratory level. In addition, the time-consuming filling of capillaries with diameters thinner than 0.3mm is avoided.

Keywords

Laboratory powder x-ray diffractionAb-initio structure solution2D detectorFolic acidRietveld refinementTALPDAJUST
Type
Technical Articles
Information
Powder Diffraction , Volume 28 , Supplement S2 , September 2013 , pp. S481 - S490
Copyright
Copyright © International Centre for Diffraction Data 2013 

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