Data Reduction for the Nonius Kappa CCD Diffractometer

Note: You will get better data if you use Denzo-SMN, SADABS & XPREP in the revised procedure described here. It is a little more time consuming, but it is worth it if you value data quality. This older tutorial is kept in place for the sake of completeness.

This is another walk-through guide - a checklist of things to do during data processing. If you are a novice you may need to refer to each section in detail as you proceed. As you gain experience, much of this should become second nature. There is no reason why any self-respecting synthetic chemist should not be able to produce crystallographic results that withstand peer review. All you need is to do it correctly.

The descriptions that follow may seem to be detailed but they only scratch the surface in describing the situations that you may encounter. These pages are neither definitive nor exhaustive - they can't cover everything. They cover much of what you need to know to be successful processing data from most crystals, but not much else.

You should be prepared to seek professional help, experiment, add detail and use your brain where you see fit. Many crystals are not routine, but that does not necessarily mean they are difficult. Other crystals appear to be routine but are not. Be aware that the KappaCCD is capable of producing usable data from crystals that would have been rejected in most laboratories just a few years ago.

1) Extract the intensity data from the diffraction frames.

2) Scale and merge equivalent reflections.

3) Other menial clean-up and book-keeping tasks.

4) Absorption correction using SADABS with kappaCCD data (optional for light-atom crystals, advisable for crystals with heavy atoms.)

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