[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

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

HI All,
 
As a high-pressure researcher, I have published some dirty structures and even some filthy ones.  The key is to stay away from crystallographic journals and publish in journals whose reviewers do not concern themselves with the fineries of the crystallographic refinement.  The focus then has to be on the other parts of the story - in my case the high pressure part of the story, in other cases the stability, chemistry, or whatever else makes it interesting.  For Armel's NaMgF4, if I was a reviewer and it was presented as a chemical story, I would be prone to accept it, especially if it is that much better than other works on the same material.
 
It helps to have a very good explanation of why the structure is difficult to solve, and as much supporting information from other techniques as you can bring together to try to elucidate it.
 
My worst structure ever was the one referenced below - I was embarassed to publish it, I'm sure it's not complete, and other groups saw it as a big opportunity to "get it right" - but they have come back and told me that the best they could do (so far) was to duplicate the syntesis and say that my structure was "pretty good" and they could not really do better.  I hope for single crystals someday, but it just hasn't happened.  I am listing this here not as a self-advertisement of any kind, but just so there can be a specific example of a "bad" structure published:
 
High pressure bulk synthesis of crystalline C6N9H3HCl: A novel C3N4 graphitic derivative," Z. Zhang, K. Leinenweber, M. Bauer, L. Garvie, P.F. McMillan and G.H. Wolf,, Journal of the American Chemical Society 123 7788-7796 (2001)
 
The material is probably full of stacking disorder and therefor can't be taken a lot further unless somebody finds a condition where the disorder goes away.
 
Basically I care more about the reporting of observations and the dissemination of new information - just get the most information you can get out of the observations and get it out there - not in Acta Cryst, but in a journal that cares about the other aspects of the problem, other than crystallography.
 
- Kurt (keeping my Websters close beside me)

________________________________

From: sdpd...@yahoogroups.com on behalf of Armel Le Bail
Sent: Tue 6/16/2009 1:18 AM
To: sdpd...@yahoogroups.com
Subject: Re: [sdpd] Re: Publish or not publish dirty structures from powder data





Dear Jun Lu,

>As a young guy, in case that some minor diffractions cannot be fitted with 
>expected structure, i prefer publish or openly document them in a local 
>region, saying preprints, mail groups, forums or blog etc. Such informal 
>publication, i believe, can also cause impact and contribution to the science.

OK, but this situation is the consequence of an excess in
the requirement that crystallography should now lead
exclusively to perfect crystal structures, perfectly
characterized. And you should note that the absence
of a suitably large single crystal is already the symptom
that maybe the compound dislikes to be three-dimensionally
ordered on a large scale because of some reasons.

There should be place somewhere for these not-perfect
materials. And reviewers should realize that requesting
perfection is not a so good contribution to the science
advancement if the result is that interesting imperfect
things are staying undisclosed (or possibly discussed
on the Internet - but certainly scientists prefer to keep their
secrets secret...).

Best regards,

Armel






[Non-text portions of this message have been removed]



------------------------------------

Yahoo! Groups Links

<*> To visit your group on the web, go to:
    http://groups.yahoo.com/group/sdpd/

<*> Your email settings:
    Individual Email | Traditional

<*> To change settings online go to:
    http://groups.yahoo.com/group/sdpd/join
    (Yahoo! ID required)

<*> To change settings via email:
    mailto:sdpd-digest...@yahoogroups.com 
    mailto:sdpd-fullfeatured...@yahoogroups.com

<*> To unsubscribe from this group, send an email to:
    sdpd-unsubscribe...@yahoogroups.com

<*> Your use of Yahoo! Groups is subject to:
    http://docs.yahoo.com/info/terms/