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tgruene/README.md

I am Tim Gruene and head the Core Facility Crystal Structure Analysis, part of the Faculty of Chemistry at the University of Vienna. We determine structures of (mainly) chemical structures, and we do this with crystallography. We use X-rays and electron radiation, and we operate on single crystals and crystalline powders. My research interest is crystallography in general and electron crystallography in particular: how to get the best out of the instrument, addressing detector development (in collaboration with the PSI detector group), data collection strategies and data processing.

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    Optimisation of unit cell parameters in SHELXL ins- or res-file from geometric restraints (DFIX and DANG). This is a different implementation, but same concept as in https://github.com/JLuebben/Cel…

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