MS18-P11 Studying weak interactions in crystals at high pressures: when hardware matters Marcus Mueller (DECTRIS Ltd, Baden-Daettwil, Switzerland) Boris A. Zakharov (Institute of Solid State Chemistry and Mechanochemistry, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, Russia) Zoltan Gal (Rigaku Oxford Diffraction, Chalgrove, United Kingdom) Dyanne Cruickshank (Rigaku Oxford Diffraction, Chalgrove, United Kingdom) Elena V. Boldyreva (Institute of Solid State Chemistry and Mechanochemistry, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, Russia)email: marcus.mueller@dectris.comObtaining reliable information on intermolecular interactions in crystal structures relies on highest-quality diffraction data. This is even more the case when collecting high-pressure data from a sample in a diamond anvil cell (DAC) that limits completeness and observable reciprocal space. For such challenges, hardware becomes a crucial factor. A new generation of laboratory diffractometers using advanced sources and Hybrid Photon Counting (HPC) detectors has been developed, enabling the collection of data at high pressures from even small and weakly diffracting crystals. However, high-quality data alone does not guarantee a high-quality structural model and careful processing is critical for data collected from a sample in a DAC.
We will present a comparison of the results obtained with a previous generation laboratory diffractometer and the latest generation, using a PhotonJet-S microfocus source with silver radiation and a PILATUS3 R CdTe 300K HPC detector. Our results show that the latest generation hardware allows for substantially shorter measurement times, higher data quality, and refinement results not possible with the previous generation. Furthermore, we will discuss the impact of different data processing strategies on the results of crystal structure refinement.
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