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.
|Titolo:||Single-crystal diffraction at the Extreme Conditions beamline P02.2 : procedure for collecting and analyzing high-pressure single-crystal data|
|Parole Chiave:||Extreme Conditions beamline (P02.2); PETRA III; high-pressure single-crystal diffraction; data collection; data reduction; Esperanto data format|
|Settore Scientifico Disciplinare:||Settore GEO/09 - Georisorse Miner.Appl.Mineral.-Petrogr.per l'amb.e i Beni Cul|
Settore GEO/06 - Mineralogia
|Data di pubblicazione:||set-2013|
|Digital Object Identifier (DOI):||10.1107/S0909049513018621|
|Appare nelle tipologie:||01 - Articolo su periodico|