title: Single-crystal diffraction at the Extreme Conditions beamline P02.2: procedure for collecting and analyzing high-pressure single-crystal data.
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.
authors: Deutsches Elektronen Synchrotron DESY, Hamburg, Germany. andre.rothkirch@desy.de
authors: André
authors: A
authors: Rothkirch
authors: G Diego
authors: GD
authors: Gatta
authors: Mathias
authors: M
authors: Meyer
authors: Sébastien
authors: S
authors: Merkel
authors: Marco
authors: M
authors: Merlini
authors: Hanns Peter
authors: HP
authors: Liermann
keywords: Esperanto data format; Extreme Conditions beamline (P02.2); PETRA III; data collection; data reduction; high-pressure single-crystal diffraction