GUI Win CRYSTALS 2000 - Single Crystal Refinement Suite

[Lachlan Cranswick]

As anyone at the IUCr Glasgow Congress would have noted,
the GUI Win CRYSTALS single crystal refinement suite is now
available via the web. 
D.J. Watkin, C.K. Prout, J.R. Carruthers, P.W. Betteridge, R.I. Cooper.
(Chemical Crystallography Laboratory, Oxford University, UK) 

Crystals has a large diversity of "integrated" facilities for structure 
analysis.  The full dictionary of instructions, directives, parameters and 
keywords is over 2,000 items.

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Crystals can be used for refinement of simple to highly complex single 
crystal structures.  Via the GUI, the following can be easily and 
intuitively performed:
(refer: http://www.ccp14.ac.uk/tutorial/crystals/images/guiexample01.gif)

  Guided GUI refinement manager for routine refinements
  Graphical automatic hydrogen addition
  Slant Plane Fourier Maps
  Renaming/deleting atoms
  Distance, angle, planar constraints.
  Validation Checks
  Resequencing and collecting atoms.
  Importing of structures and HKL data solved in Shelx format.
  
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It should be noted that while the common functions of Crystals 
work via a GUI, the scripting based tools are still maintained and
easily accessible in the software.  

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Following is on-line information including mirrors Crystals can be
download from.

Webpage:
  http://www.xtl.ox.ac.uk/
  http://www.ccp14.ac.uk/ccp/web-mirrors/crystals/
  http://ccp14.sims.nrc.ca/ccp/web-mirrors/crystals/

FTP Download  (setup.exe and marchingcubes.zip are the files to get):
  ftp://darkstar.xtl.ox.ac.uk/pub/crys32/
  http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/crystals/pub/crys32/
  http://ccp14.sims.nrc.ca/ccp/ccp14/ftp-mirror/crystals/pub/crys32/
  ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/crystals/pub/crys32/

On-line Manuals and FAQs/Help:
  http://www.xtl.ox.ac.uk/manual/
  http://www.ccp14.ac.uk/ccp/web-mirrors/crystals/manual/
  http://ccp14.sims.nrc.ca/ccp/web-mirrors/crystals/manual/

  http://www.xtl.ox.ac.uk/help.html
  http://www.ccp14.ac.uk/ccp/web-mirrors/crystals/help.html
  http://ccp14.sims.nrc.ca/ccp/web-mirrors/crystals/help.html

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There are tutorial run-throughs for installing and running Win CRYSTALS
via the CCP14 webpage at:
  http://www.ccp14.ac.uk/tutorial/crystals/

This includes an example of a guided refinement of organic structure:
  (Including automatic hydrogen finding and placement)
  http://www.ccp14.ac.uk/tutorial/crystals/organic_refine.html

Guided refinement of inorganic structure:
  http://www.ccp14.ac.uk/tutorial/crystals/cstiref.html

Generation of slant plane Fourier Contour maps in Crystal and viewing 
in Michal Husaks's MarchingCubes 3D Fourier Map viewer for Windows:
  http://www.ccp14.ac.uk/tutorial/crystals/csti_fourier.html
  http://www.ccp14.ac.uk/tutorial/crystals/organic_fdif_fourier.html
  http://www.ccp14.ac.uk/tutorial/crystals/organic_fourier.html

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Related software links:

  Crunch:  http://www-xtal.sci.kun.nl/xtal/documents/software/crunch.html
  Dirdif:  http://www-xtal.sci.kun.nl/xtal/documents/software/dirdif.html
  Patsee:  http://www.org.chemie.uni-frankfurt.de/egert/patsee.html
  Shelx:   http://shelx.uni-ac.gwdg.de/SHELX/
  Sir97:   http://www.ba.cnr.it/IRMEC/SirWare_main.html  

  CAOS:              http://www.mlib.cnr.it/isc/caos/
  ORTEX:             http://www.nuigalway.ie/cryst/
  Platon/System S:   http://www.cryst.chem.uu.nl/platon/
  WinGX              http://www.chem.gla.ac.uk/~louis/software/

(Dirdif, Patsee, Sir, Crunch, Ortex, Platon/System S and WinGX 
sites mirrored at CCP14 via: http://www.ccp14.ac.uk/mirror/   
and tutorial run-throughs for most of the software via:
   http://www.ccp14.ac.uk/tutorial/  )

Lachlan.

=======================
Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703  Fax: +44-1925-603124
E-mail: l.cranswick at dl.ac.uk  Ext: 3703  Room C14
                           http://www.ccp14.ac.uk