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Tutorials and Examples

Automated Single Crystal Structure Solution Using Sir97

Basic run-through of Refining and Quality Checking of an Organic 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]

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


Continuing on from the structure we just solved in solving an organic structure using Sir97.


Answer from Sirware team on the ability to just use Sir97 for structure refinement and ability to import a shelx file

"It is not possible to import a shelx file. What you can do is:
 edit .ins file and create a .sir file like
              %struct
              %job
              %data
               cell      .............
               spacegroup      .......
               content      ..........
               reflections      ......
              %normal
              %fourie
               fragment atoms.dat
               recycle 0
              %menu
              %end
The file "atoms.dat" contains:

      Specie X  Y  Z  [B]
i.e.

ca         .162 .162 .162  
na         .671 .671 .671  
o          .599 .290 .074  
o          .378 .225 .061  
n          .320 .320 .320  
c          .466 .294 .281  
c          .482 .268 .128  

if B is not supplied the Wilson B is used.
The directive "recycle 0" is used to avoid the automatic
L.S procedure. With the %menu command you can use the graphic
interface to refine the structure."


Least Squares Refinement





[CCP14 Tutorials page] | [Sir97 Tutorial Index] | [EXPO]
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