Single-crystal diffraction at the Extreme Conditions beamline P02.2 : procedure for collecting and analyzing high-pressure single-crystal data
Articolo
Data di Pubblicazione:
2013
Citazione:
Single-crystal diffraction at the Extreme Conditions beamline P02.2 : procedure for collecting and analyzing high-pressure single-crystal data / A. Rothkirch, G.D. Gatta, M. Meyer, S. Merkel, M. Merlini, H. Liermann. - In: JOURNAL OF SYNCHROTRON RADIATION. - ISSN 1600-5775. - 20:part 5(2013 Sep), pp. 711-720. [10.1107/S0909049513018621]
Abstract:
Fast detectors employed at third-generation synchrotrons have reduced collection times significantly and require the optimization of commercial as well as customized software packages for data reduction and analysis. In this paper a procedure to collect, process and analyze single-crystal data sets collected at high pressure at the Extreme Conditions beamline (P02.2) at PETRA III, DESY, is presented. A new data image format called ‘Esperanto’ is introduced that is supported by the commercial software package CrysAlis Pro (Agilent Technologies UK Ltd). The new format acts as a vehicle to transform the most common area-detector data formats via a translator software. Such a conversion tool has been developed and converts tiff data collected on a Perkin Elmer detector, as well as data collected on a MAR345/555, to be imported into the CrysAlis Pro software. In order to demonstrate the validity of the new approach, a complete structure refinement of boron-mullite (Al5BO9) collected at a pressure of 19.4 (2) GPa is presented. Details pertaining to the data
collections and refinements of B-mullite are presented.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Extreme Conditions beamline (P02.2); PETRA III; high-pressure single-crystal diffraction; data collection; data reduction; Esperanto data format
Elenco autori:
A. Rothkirch, G.D. Gatta, M. Meyer, S. Merkel, M. Merlini, H. Liermann
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