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:
|
At this point we have already defined the space group and
Now we wish to try and solve this inorganic phase using Shelxs.
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.
|
Click on Solve, Shelxs menu option to start to try and
solve the structure using Shelxs.
If you have done absorption correction prior to trying to solve the structure, WinGX will prompt you for which dataset you wish to use. In this case, we will go for the Analytical corrected data.
WinGX will then provide the following menu options for solving the structure via Direct Methods, Patterson or Partial Structure Expansion.
Select the Direct Methods and run.
|
When Shelx Finishes, you can then enter Cameron or another
graphics program of your choice; or examine the Shelx output
files.
If not satisfied with the suggested solution, you can either play with the Shelxs options, try Shelx 86 via the same method, or try one of the Sirware programs such as Sir92 or Sir97; or DIRDIF.
|