This example uses example Cimetidine data from the EXPO software
If EXPO gives problems, another option is to treat this as a single crystal problem and run the
various single crystal programs such as are available in the common single crystal suites
(ORTEX, WinGX, Platon/System S and Crystals). These structure solving programs include
sir92/sir97, shelxs86/shelxs97, dirdif and crunch.
Obtain the HKL file from the Le Bail fit (you can use the extra.hkl file generated by EXPO). Use Armel Le Bail's overlap software to process and convert the HKL file into Shelx format. You may also want to use overlap to remove reflections that are too overlapping. Though to start with, it might not hurt to use "all" the reflections.
In this example, we will use WinGX as an interface into Sir97, though we could use
Platon/System S. Whatever takes your fancy.
Then select Solve, SIR-97, Run SIR-97. Sir97 will run and possibly solve the structure. However,
if the following case, it lost the structure in the automatic recycling.
The way to stop it losing the structure in the recycling is to manually give
Sir97 a Recycle 0 command.
Then select Solve, SIR-97, Open SIR-97 file (you can only do this after running Sir97 once from WinGX so the initial starting Sir file is generated). After %FOURIER as a new line with Recycle 0 and save the file.
Now select Solve, SIR-97, Run SIR-97 (when prompted, Use the existing Sir file (which we just edited)).
Either use the Sir97 interface - or the programs offered by WinGX to rename the atoms appopriately.