Dear comrades, This is slightly off-topic but there are enough experts here to warrant asking. Here at SLS I occasionally get asked to collect small molecule data on the synchrotron. By convention, post-refinement corrections for X-ray absorption by the crystal are required for publication in Acta C and E. XDS, to my knowledge, does not do this, it just corrects for other absorption sources like air. Currently, the most popular absorption correction method for small molecules is the psi-scan correction implemented in programs like SADABS, but I am wondering if SADABS is appropriate for data collected on a single axis, as most synchrotron data is. Also, since we use photon-counting detectors (Pilatus), the other correction options for CCD detectors probably aren’t appropriate either. I rarely if ever see an improvement in R-factors nor other improvements in disagreeable reflections after using SADABS from data collected here. What does everyone think? Is psi-scan appropriate, or should I resort other methods?
Any insights would be much appreciated. Best regards, Aaron ------------------------------------------ Dr. Aaron Finke Postdoctoral Fellow Swiss Light Source WSLA/217 CH-5232 Villigen-PSI phone: +41 56 310 5652 e-mail: [email protected]
