[sdpd] Re: Time for an indexation Round Robin ?

[Armel Le Bail <armel... @fluo.univ-lemans.fr>]

On behalf Robin Shirley :

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From: Robin Shirley <R.Shirley... @surrey.ac.uk> 
Organization: Psychology Dept, Surrey Univ. U.K. 
Date: Fri, 10 Sep 1999 14:52:08 GMT 
Subject: Re: Time for an indexation Round Robin ? 

Armel

Thank you for your email.

I would agree with most of what you say (except to point out that the volume 
of the main CRYSFIRE example "test" was 650A**2 rather than 200A**2, and so 
not quite as trivial as stated).

You are of course quite correct about the need to adjust the 2theta error 
bounds for more accurate data, and also for certain programs (Daniel already 
made this point to me in Glasgow concerning DICVOL, and I have undertaken to 
change that default). 

Also in emphasizing that the effects of quite small 2theta zero errors can be 
crucial.

I'd certainly strongly support an indexing round robin (and would wish to 
take part), and will look at the datasets that you have posted.

>From my initial scan of your email, I'm not quite clear whether these are 
unknowns (like the example you cite) or samples for which a definite solution 
has been confirmed (by single-crystal measurements, or a Rietveld 
structure refinement). Perhaps when I look more closely at your web site 
this will become clear.

Best wishes

Robin
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