[sdpd] Tutorial run throughs on Sir2002 direct methods software

[Lachlan Cranswick <L.M.D.Cranswick...@dl.ac.uk>]

While the following is for single crystal applications,
some might find it useful to try the following on Le Bail 
or Pawley extracted data for structure solution.
(copy of post sent to sci.techniques.xtallography)

-------------------------------

As announced before Christmas, the Sir2002 software (sequel 
to Sir97) for solving single crystal structures via direct 
methods is now available via the web (free for academic usage).

For those who have not seen Sir97 or Sir2002 before, there are 
some graphical run-throughs on using the software at the 
CCP14 website:

Example of solving a small organic structure with Sir2002:
   http://www.ccp14.ac.uk/tutorial/sir97/sir2002_organic.html

If Sir2002 does not solve by default (in this case on a polymeric 
  inorganic) - making use of the RELAX option:
   http://www.ccp14.ac.uk/tutorial/sir97/sir2002_relax_inorganic.html

Example of solving a large organic structure with Sir2002:
   http://www.ccp14.ac.uk/tutorial/sir97/sir2002_large.html

Only solving on a pre-defined trial number in Sir2002:
   http://www.ccp14.ac.uk/tutorial/sir97/sir2002_trials.html

What to do if you have weak data that is causing Sir2002 
 difficulties - using a Rhomax cutoff 
   http://www.ccp14.ac.uk/tutorial/sir97/sir2002_weak_data.html

Using Sir2002 to solve large polymeric inorganics involving
 pseudo-symmetry - R-factor stop and RELAX Procedure
   http://www.ccp14.ac.uk/tutorial/sir97/sir2002_complex_psudosym_inorganic.html

(if any problems, mistakes or comments on the above - feel
free to Email or follow-on to this post)


=====================

Sir2002 has been able to solve structures with up to 2000 non-hydrogen
atoms in the asymmetric unit.  Example files are provided with the
distribution and the Sir2002 control file is almost identical to the
Sir97 control file.

Sirware homepage:  http://www.ic.cnr.it  

(Select the Software icon; then click on the Download icon
to register. After faxing off the registration, your username
and password will be activated for downloading the programs)

-------------------------------


-----------------------
Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
  Birkbeck University of London and Daresbury Synchrotron Laboratory 
Postal Address: CCP14 - School of Crystallography,
                Birkbeck College,
                Malet Street, Bloomsbury,
                WC1E 7HX, London,  UK
Tel: (+44) 020 7631 6850   Fax: (+44) 020 7631 6803
E-mail: l.m.d.cranswick...@dl.ac.uk   Room: B091
WWW: http://www.ccp14.ac.uk/


 

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