Structure solution using maXus for data collected on the KappaCCD diffractometer

Some people prefer to use a graphical user interface rather than the more direct interaction via a command line. There are a few tools available for this, and one of them is called maXus. The maXus program is showing its age, but it is still a convenient graphical front end to structure solution on the kappaCCD. It is really just an interface that launches other programs for various tasks. If you know the program, it is possible to use it to go all the way through to the end of refinement and to prepare publication quality figures and finished CIF files and the like. This tutorial will only go so far as running the first round of refinement using SHELXL (called from within maXus). In this laboratory it is more usual from that point on to refine with the standalone versions of SHELXL (or XL, its commercial equivalent) and XP.

If you are a novice you should refer to each section in detail. As you gain experience, much of this will become second nature. There is no reason why any self-respecting synthetic chemist cannot produce crystallographic results that withstand peer review. But you have to do it right - there is already too much shoddy work out there. The descriptions that follow may seem overly detailed but they only scratch the surface. These pages are neither definitive nor exhaustive; they can't cover everything. They cover much of what you need to know to successfully solve most routine organic and organometallic crystal structures, 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. In spite of its age, the KappaCCD is still capable of producing superb data from crystals that would have been rejected in most laboratories just a few years ago.

1) Get ready to solve your structure.

2) Assign a space group.

3) Solve the structure.

4) Elementary model editing in maXus.

5) Structure refinement using SHELXL. This is not a direct follow on from this maXus tutorial, but it should be possible to see where to 'jump in'.


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