Structure solution using maXus for data collected on the KappaCCD diffractometer
This is another walk-through guide - basically a show-and-tell list of things to do as you solve your structure using maXus. The maXus program is really just a graphical front-end user interface that launches other programs for space group determination, structure solution, molecular editing, graphics of various kinds, refinement etc. 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 that you have seen in the lab.
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 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 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. 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) Get ready to solve your structure.
4) Elementary model editing in maXus.
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