SHELXS Manual-Routine Structure

Routine Structure Solution

Usually direct methods will be initiated with the single SHELXS command TREF; for large structures brute force (e.g. TREF 5000) may prove necessary. In fact there are a large number of parameters which can be varied, though the program is based on experience of many thousands of structures and can usually be relied upon to choose sensible default values. A summary of these parameters appears after the data reduction output, and should be consulted before attempting any direct methods options other than 'TREF n'.