This example assumes you have done the determination of
the space group using WinGX in a previous tutorial page..
The starting information that is normally known before starting WinGX is:
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At this point we have already defined the space group and
Now we wish to try and solve this inorganic phase using Sir92.
If not already open, run WinGX to bring up the following Menu Bar
From the menu, select Files, Job Paths, Move Working Directory and select the root file (hkl or ins) from which you are going to work with.
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Sir92Click on Solve, Sir92, Level 1 menu option to start to try and solve the structure using Shelxs.
WinGX will then provide the following menu options for passing onto Sir92. Normally the default is OK. Though note that down the bottom under the reflection file is where you can select which absorption corrected dataset to pass onto Sir 92.
Click OK and run Sir92 which brings up the Si92 screen. Sir92 tends to take longer than default Shelx but seems to do a more thorough job in solving and trying to build up the structure.
Sir92 then iteratively goes through to try and build up a complete structure.
Giving a resulting starting structure for you to check out.
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When Sir92 Finishes, you can continue optimising the
structure graphically in Sir92 or enter EXIT and use the other
options available via WinGX.
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Sir97The mid 1999 version of Sir97, is actually much faster than Sir92 and can be a better version to use if you wish to quickly try for a solution. Sir97 does not come with WinGX and you must get this from the Sirware group, and modify the WinGX setup stating where the Sir97 directory is located.Click on Solve, Sir97, Run Sir97 menu option to start to try and solve the structure using Shelxs.
WinGX will then provide the following menu options for passing onto Sir92. Normally the default is OK. Though note that down the bottom under the reflection file is where you can select which absorption corrected dataset to pass onto Sir 92.
Click OK and go for the default and let Sir97 do its thing.
Sir97 then iteratively goes through to try and build up a complete structure.
Giving a resulting starting structure for you to check out.
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