Pluton/Platon:
http://www.crystal.chem.ruu.nl/software.html
http://www.dl.ac.uk/CCP/CCP14/ccp/web-mirrors/platon-spek/software.html
ftp://xraysoft.chem.ruu.nl/pub/
http://www.dl.ac.uk/CCP/CCP14/ccp/ccp14/ftp-mirror/platon-spek/pub/
Louis Farrugia's Windows Platon - refer below
Overall Single Crystal Suite
I would strongly recommend getting the Free WinGX suite by
Louis Farrugia of Glasgow University for Windows - 16 and 32
bit versions available. This is indeed excellent and is
probably superior to many commercial single crystal suites.
http://www.chem.gla.ac.uk/~louis/software/
http://www.dl.ac.uk/CCP/CCP14/ccp/web-mirrors/farrugia/~louis/software/
This includes Platon, various direct methods and structure
checking programs. Also, it has a totally brilliant
Fourier map generation and viewing program. Was hoping
to waffle on abut this at a later date when a tutorial
was done. This Fourier viewer is completely GUI driven
and is excellent for checking disorder and looking for
templates in pores.
WinGX's Fourier uses Shelx *.ins and Shelx *.fcf format
files for its Fourier generation.
Thus your Rietveld or other package can have access to
high quality Fourier contour map viewing if you can generate
these two files. It can also access platon's facilities
inside WinGX such as void, squeeze, etc.
----
It would be most interesting to have a look at the Fourier
maps when constrants/restraints have to be used with
Rietveld to get a stable refinement. What is noise and
what is real??
A developmental Fourier viewing facility is in the CSIRO
CSRIET/Riet7/LHPM Rietveld software. This was important in
locating Lithiums for a new Lithium Titanate structre
solved from Powder data (in press). And also getting
a feel for the quality of the powder diffraction data
and what could be done with it with respect for light
atoms - disorder.
Don't have the paper with me but I remember reading of
one paper using non-Fourier methods to find light atoms
by figuring out the possible sites, then refining on
occupancies and elliminate those that go to zero -
and keep the ones that have a decent occupancy.
Nifty trick if you don't have access to Fourier
viewing - but dodgy in light of what you can directly
see in the electron density Fourier contour map.
Lachlan.
>
> I'm looking for some crystallographic programs about analysis and
> determination of crystal structures from unique crystal method....
>
> The programs I'm looking for are:
>
> * Shakal 92 or 97
> * MOLEN
> * Pluton 97 and
> * Crystals
>
> I can't find any of them at any place... if someone knows where to find
> some of them or to contact with authors, I'll be eternay gratefully....
>
> Thanks a lot
>
> Alpiste
> -------------------------------------
> Manuel J. Roman Alpiste
> Depto. Mineralogia y Petrologia
> Universidad de Granada
> Facultad de Ciencias
> Avda. Fuentenueva , S/N
> 18002 GRANADA (Spain)
> -.-.-.-.-.-.-.-.-.-.-.-.-.-.-.-.-.-.-.-
> Tlf: 9 (58) 24 33 95
> e-mail: mjroman@goliat.ugr.es
> ---------------------------------------
>
-- Lachlan M. D. CranswickCollaborative Computational Project No 14 (CCP14) for Single Crystal and Powder DiffractionDaresbury Laboratory, Warrington, WA4 4AD U.KTel: +44-1925-603703 Fax: +44-1925-603124 E-mail: l.cranswick@dl.ac.uk Ext: 3703 Room C14CCP14 Webpage (Under heavy reconstruction): http://www.dl.ac.uk/CCP/CCP14/