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Tutorials and Examples

Automated Single Crystal Structure Solution Using Sir97

Basic run Through of Solving an Inorganic Structure with Sir97

The CCP14 Homepage is at http://www.ccp14.ac.uk
[CCP14 Tutorials page] | [Sir97 Tutorial Index] | [EXPO]
[WinGX] | [Crystals] | [Platon/System S]
This example uses the raw hkl data used to determine the crystal structure of Cs2TiSi6O15 as published in I.E. Grey, R.S. Roth, M.L. Balmer, Journal of Solid State Chemistry, 131, 38-42 (1997).

Sir2002 is now released and has solved structures with up to 2000 atoms in the asymmetric unit. Refer to the main page for more information

Sir can be spawned transparently from the following single crystal suites (freely available for students and academics) :

Note: a feature of Sir97 that may not be obvious to people solving routine solvable structures (or who have mainly used Sir92) is if Sir97 states that an adequate solution has not been found after Fourier cycling (R factor too high); it will automatically continue until it either solves the structure, or exhausts its strategy options.

From either an Icon in MS-Windows (or typing sir97 on UNIX command line), run sir97.

  • This brings up the following screen
  • Click on OK and you are then prompted to open up a sir97 control file. Type in the directory where the control (*.sir) and hkl files are located.
  • The file we are going to look at relates to the Cesium Titanium Silicate. Following is the information inside the file that you would be expect to edit manually and is described in the Sir97 manual. Though, using previous sir97 files as a template is an easy option.

    [Click here for the Sir97 manual in PDF format] 

    %window
%structure    cstisio
%init
%job   Cesium Titanate
%data
         Cell     13.385   7.422  15.133  90.000 107.700  90.000
         Space   c 2/c
         Content   O    60 Cs    8 Si   24 Ti    4
         Reflections   cstisio.hkl
         Fosquared
%continue
(if you are using F's, delete the Fosquared line)
  • If needbe, Click on the browse file and select the Sir97 input file from the list of available files.
  • Click on OK to confirm your selection to bring back the Sir97 starting screen.
  • Then click OK again to let Sir97 go through its stuff.
  • Sir97 will then crunch through the direct methods
  • Sir97 will then perform Fourier cycling to try and automatically build up the structure.
  • If the resulting structure has too high an R factor, or Sir97 suggests you continue.

    Either press YES to continue or just go away and Sir97 will automatically continue until it either solves the structure, or exhausts its strategy options.

  • Depending on the structure, it may take Sir97 a while to get to a correct solution.

  • Here is the resulting structure, eventually obtained by Sir97. Again, if you have spawned Sir97 via the following single crystal suites:

    most of the above will be transparent.

[CCP14 Tutorials page] | [Sir97 Tutorial Index] | [EXPO]
[WinGX] | [Crystals] | [Platon/System S]
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