[sdpd] Re: Publish or not publish dirty structures from powder data

["L_Solovyov" <l_solovyov...@yahoo.com>]

Dear Armel,

When I encounter unindexed peaks I, normally, ask the chemists to repeat the synthesis at slightly different conditions. If the unindexed peaks correspond to impurities, their intensities must behave oppositely to those of the main phase. After this test I may be more or less sure that the sample is dirty but the structure is clean.
My personal opinion: let's postpone publishing dirty structures till they become clean.

Among the numerous sections of Acta Cryst one might have been devoted to Dirty structures, what a shame the Acta Cryst D is occupied already :-)

Best,
Leonid

--- In sdpd...@yahoogroups.com, Armel Le Bail <armel.le_bail...@...> wrote:
>
> Hi,
> 
> Probably you have several such samples in your drawers,
> samples that are not pure (up to 1-3 impurities or more),
> indexed (but is it so sure ?), and a crystal structure model
> more or less established in a space group not absolutely
> certain.
> 
> You are tired to try to obtain them pure, they resist
> to your attempts to make suitably large single crystals,
> and it is not your fault if b ~ a x 1.732 so that the
> cell looks haxagonal but is much probably orthorhombic (etc,
> multiple possibilities here).
> 
> Finally you think that it would be a pity to not try to publish,
> even if some points of the manuscript can be criticized.
> After all, this work represents some advancement, there
> is a dirty structure model at least and this is better than
> nothing or false indexing in the PDF.
> 
> But will you dare to submit that dirty paper ? How many
> of them have you put back in the drawer ?
> 
> ;-)
> 
> Armel
> 
> PS - Close to the end of my career, I am trying to
> bring to the light some dirty but interesting old things...
>




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