The Crystals single crystal refinement suite can now be spawned from within WinGX. This will make Crystals users happy. But it can also mean that structures can be easily refined in both Shelxl and Crystals for cross validation purposes. A few caveates on how the present WinGX implements this:
If you haven't already, make sure an up to date version of Crystals has been installed.
WinCRYSTALS 2000 (Crystals for Windows Single Crystal Suite) - David Watkin, Richard Cooper, et al.
WinCRYSTALS 2000 (Crystals for Windows Single Crystal Suite) - David Watkin, Richard Cooper, et al.
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To get started using Crystals from within WinGX, first solve the structure! Following is the state of WinGX after solving a structure in Dirdif. (Make sure you exit Dirdif, Shelx, Patsee or Sir correctly via the menu system or the RES file with the starting structure may not be written.) This has created a Shelx RES file with a starting structure. The solved structure can be investigated with SXGRAPH and the various structure viewers. Or a few cycles of Shelxl97 could be applied - whatever makes you happy.
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To spawn Crystals from within WinGX, via the top menu select, Refine, Crystals. WinGX will then give you a message on what it has done. Pressing OK on this will start Crystals.
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At present, Crystals has no structural and HKL data. So click on the Files tab and then the Use File Icon to browse and select the IMPORT file. Now continue as with Crystals as you desire. For people new to Crystals, trying out "Refinement, The Guide" via the top menu might be a good start.
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A more traditional way to import the structural and HKL data is totype #use import. Now continue as with Crystals as you desire. For people new to Crystals, trying out "Refinement, The Guide" via the top menu might be a good start.
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