An Easy Structure - Sucrose

Routine structure determination with SHELX: sucrose

Note: This tutorial uses older programs: shelxs, shelxl97, and shelxtl XP.
This tutorial is intended to guide you step-by-step through a routine structure determination. It is intentionally very simplistic. In spite of what you may have been told, many structures are quite straightforward. You simply have to know what to do, which buttons to click, what to type, as well as when and how to make decisions. The structure in question is sucrose.


To work through this example, you need two things - an '.hkl' file and the unit cell dimensions. From the old kappaCCD diffractometer, the best estimates of the unit cell dimensions are in the file 'nreport.html'. Other machines and/or software will have equivalent files. For data from the D8 Venture or the X8 Proteum, the final refined cell dimensions and their standard uncertainties are in a file with the suffix '_0m._ls'. For this exercise, the kappaCCD files are sufficient, they can be downloaded here:


This tutorial uses the superb, but sadly now deprecated program, XP. Unfortunately, XP does not work so well on stock MacOS X versions after 10.4, unless you implement a straightforward workaround. In any event, XP works properly on Mac OS X after this fix, and it also still works perfectly well on linux and (so far as I know) on MS Windows.

Part 1: Setting up instructions - XPREP
Part 2: Structure solution - SHELXS
Part 3: Molecule editing - XP
Part 4: Structure refinement - SHELXL
Part 5: Ellipsoid and packing plots - XP
Part 6: The Crystallographic Information File - CIF

Return to the main Tutorials page or to the main X-Ray Lab page