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Tutorials and Examples

Louis Farrugia's WinGX Single Crystal Suite

Structure Solution Using Sir92/Sir97

The CCP14 Homepage is at http://www.ccp14.ac.uk
[Tutorials page] | [WinGX Tutorial Index]

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:

  • Wavelength of radiation used.
    • 0.71073 Angstrom (Mo K-alpha)
  • Space group
    • C2/c
  • Unit Cell Dimensions:
    • a=13.3860(0.002) b=7.4230(0.002) c=15.1340(0.001) beta=107.710(0.05)
  • Cell contents/Composition:
    • Cs2TiSi6O15
    • Z (number of formula units in the cell) =4 (WinGX can try to estimate Z)
  • 2-theta scan range
    • 2 to 30
  • Colour and habit of crystals
    • colorless, transparent tabular-shaped crystals.
  • Crystal size
    • 0.24mm x 0.24mm x 0.10mm
  • Absorption Correction: Analytical using crystal faces (distances in mm) 
    FACE      2   0   0   0.12000
FACE     -2   0   0   0.12000
FACE      0   2   0   0.12000
FACE      0  -2   0   0.12000
FACE      0   0   2   0.05200
FACE      0   0  -2   0.05200

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

Starting 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.

Selecting file/project to use

Sir92

Click on Solve, Sir92, Level 1 menu option to start to try and solve the structure using Shelxs.

About to run Sir92 via the menu

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.

Sir92 selection options

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 Status Window

Sir92 then iteratively goes through to try and build up a complete structure.

Sir92 Status Window

Giving a resulting starting structure for you to check out.

Sir92 Status Window

When Sir92 Finishes, you can continue optimising the structure graphically in Sir92 or enter EXIT and use the other options available via WinGX.

Sir97

The 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.

About to run Sir97 via the menu

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.

Sir97 selection options

Click OK and go for the default and let Sir97 do its thing.

Sir97 Starting Window

Sir97 Crunches away

Sir97 Crunches away

Sir97 then iteratively goes through to try and build up a complete structure.

Sir97 building up the structure

Giving a resulting starting structure for you to check out.

Sir97 Status Window

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