Chemical Forums

Chemistry Forums for Students => Inorganic Chemistry Forum => Topic started by: Rudi on October 04, 2007, 12:52:19 PM

Title: Platon / Structure Tidy
Post by: Rudi on October 04, 2007, 12:52:19 PM

Hi! Is here anyone who use Structure Tidy implemented in the Platon program package?

I don't fully understand this and unfortunatly it's not documentated in the Platon manual as far as I know.

Title: Re: Platon / Structure Tidy
Post by: AWK on October 05, 2007, 01:00:36 AM

http://www.mail-archive.com/rietveld_l@ill.fr/msg03053.html

Title: Re: Platon / Structure Tidy
Post by: Rudi on October 05, 2007, 01:42:35 PM

AWK, thank you for your answer. Did you ever use Structure Tidy?

I read in my res-file or cif-file whatever with Platon. When I choose Structure Tidy from the Platon graphical menue, two files are created: name.lis and name.sty

In the lis-file different sets with coordinates are present. Is it necessary to paste the last one into a new ins-file by hand and continue structure refinement?

And what is about this sty-file?

Is Structure Tidy even suitable for molecular structures or just for pure inorganic structures like the example in your link KNaV2O6?

Title: Re: Platon / Structure Tidy
Post by: AWK on October 08, 2007, 09:38:27 AM

Structure tidy subroutine is intended for standarization of inorganic structures only (limit 150 atoms) and on the base of Wyckoff sequences for comparison with ther other wyckoff sequences. File*.sty should contain your coordinated. File *.lis conatins eventually new coordinated according to rules formulated by Parthé & Gelato [Acta Cryst. (1984). A40, 169-183]
I do not know, if refinement with new generated positions is possible.
There is no use of structure tidy for organic structures.