It is a very interesting discussion and I also hope to see more opinions on
this subject on our list.
As I wrote already, my own practice in this case is to perform the peak
extraction from the pattern using as input all DICVOL04 solutions - one by
one. This way one can improve the statistic of th
ot;M=31.5 unit cell" is
> considered a better suggestion than the "M=33.7 unit cell".
>
> Best regards,
> Magnus
>
>
>
>
> > -Opprinnelig melding-
> > Fra: Yaroslav Filinchuk, SNBL at ESRF
> > [mailto:[EMAIL PROTECTED]
> &g
, SNBL at ESRF
> [mailto:[EMAIL PROTECTED]
> Sendt: 27. juni 2006 14:19
> Til: Magnus Helgerud Sørby
> Emne: Re[2]: Ranking of solutions in DICVOL04
>
>
> Hello Magnus,
>
> send me the details on your compound, I will search for it in the
> CSD.
>
> Yaroslav
&
av Filinchuk, SNBL at ESRF
> [mailto:[EMAIL PROTECTED]
> Sendt: 27. juni 2006 14:19
> Til: Magnus Helgerud Sørby
> Emne: Re[2]: Ranking of solutions in DICVOL04
>
>
> Hello Magnus,
>
> send me the details on your compound, I will search for it in the
> CSD.
>
> Ya
;
> Best regards,
> Magnus
>
> > -Opprinnelig melding-
> > Fra: Leonid Solovyov [mailto:[EMAIL PROTECTED]
> > Sendt: 22. juni 2006 10:29
> > Til: rietveld_l@ill.fr
> > Emne: Re: Ranking of solutions in DICVOL04
> >
> >
> >
> >
Leonid Solovyov [mailto:[EMAIL PROTECTED]
> Sendt: 22. juni 2006 10:29
> Til: rietveld_l@ill.fr
> Emne: Re: Ranking of solutions in DICVOL04
>
>
>
> > The benchmarking tests were done on various
> > XRD data for bethanechol chloride. I assume
> > that its crystal str
> The benchmarking tests were done on various
> XRD data for bethanechol chloride. I assume
> that its crystal structure is determine
> (since knowing its unit cell with certainty
> should be a prerequisite for choosing it
> as a benchmarking compound), but I cannot
> check it since I don't have a
o
any database for organic crystal structures.
Best regards,
Magnus H. Sørby
> -Opprinnelig melding-
> Fra: Leonid Solovyov [mailto:[EMAIL PROTECTED]
> Sendt: 22. juni 2006 09:08
> Til: rietveld_l@ill.fr
> Emne: Re: Ranking of solutions in DICVOL04
>
>
> > Why
> Why should the correct unit cell be considered
> as the best solution in this particular case
> (assuming that we do not know in advance what
> the correct unit cell is)?
I dont understand how a unit cell variant can be called found and/or
correct in any case when it is not confirmed by fu
Hi.
I'm trying to educate myself on powder indexing software by looking into the
benchmarking tests performed by Armel Le Bail in 2004
(http://sdpd.univ-lemans.fr/uppw/benchmarks/).
DICVOL04 scores a +1 in manual mode for the A(1) data (raw data from PDF
entry 43-1748), meaning that it proposed t
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