| If you have the relevant Shelx files (structure, HKL and FCF (from a LIST 3)) you can easily generate Fourier Maps in Platon. |
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The following example is an organometallic phase off the Marcus
Bond Website. This assumes you have done a shelx refinement with the
LIST 3 command included (which generates an FCF file).
In the case of the Windows Platon or UNIX Platon, open the structure file of interest and go into the Defaul Platon menu. It is the Contour-DF and Contour-Fo in the Graphics menu that we are interested in. (Though "Contour-SQ" is another option when looking at voids/solvent acessible areas).
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In this case, we will do an Fobs map. Under the Graphics option, select Contour-Fo. Platon will then prompt for input to define the map view. Note that you can use Atom Names to as input to define a slant plane (e.g., C501 N502 O503).
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Unless you have a specific view you wish to obtain, just press [ENTER] three times to go with the defaults. After some computational time which will vary depending on the structure, Platon will then bring up a Fourier Map. This by default includes Atom labels and stick bonds between connected atoms. These can be turned off by deselecting the relevant Menu options from the right hand menu.
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Platon generates each section on the fly, so it may take a little while to generate the next map section if you go up or down; or request a specific view. You can generate an Fdif Map of this view by selecting the right hand menu Diff-MAP (or a SQUEEZE Void/Solvent map by selecting the SQUEEZE option). Again, this may take a while to calculate. The faster your computer, the faster the map will come up. As mentioned in the Shelx/WinGX tutorial, you can use the Shelx OMIT function to quickly OMIT atoms that you wish to investigate in a Difference Map (looking at possible disorder). E.g., Shelx commands:
L.S. 0 LIST 3 OMIT O13
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