Re: [sdpd] Bethanechol chloride : new single crystal results

[Leonid Solovyov]

>Easy to find a lot of published restrained refinements. 
Easy to restrain, thus easy to find - nobody doubts.

>Sorry to destroy your unrestrained future.
Don't worry: even Armel Le Bail can't destroy the future.
Unrestrained refinement is possible yet for such ugly data:
http://sites.google.com/site/ddmsuite/home/dithianon_I-DDM.cif

http://sites.google.com/site/ddmsuite/home/dithianon_I-DDM.png

The precision here is much lower than in the previous example, but it might 
have been improved if the authors of that nice paper had spent more time for 
data collection and/or sample preparation.

***
Leonid A. Solovyov
Institute of Chemistry and Chemical Technology
660049, K. Marx 42, Krasnoyarsk, Russia
http://sites.google.com/site/solovyovleonid
***



 From: Armel Le Bail 
To: s...@yahoogroups.com 
Sent: Wednesday, September 4, 2013 8:01 PM
Subject: Re: [sdpd] Bethanechol chloride : new single crystal results
 


  
Unrestrained future can't be
destroyed. Being restrained, however, it destroys
itself.
Easy to find a lot of published restrained refinements. 
Four examples in that nice 2012 paper :
http://scripts.iucr.org/cgi-bin/paper?S0108768112036191

Data available. 

No. of parameters  
106   129    260 
177
No. of restraints   
65  65   
204  139

Sorry to destroy your unrestrained future.

Best,
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The PANalytical Award

[Alan Hewat]

*The PANalytical Award*

With the yearly PANalytical Award the company seeks to encourage and
provide support for excellent young scientists who are at the beginning of
their careers. The award recognizes and praises groundbreaking research
that required the use of a laboratory X-ray diffraction, X-ray fluorescence
or X-ray scattering instrument as the primary analytical technique. As
such, recipients will not be limited to any brand of instrument, but rather
to research that utilised an X-ray source to reach their conclusions.
The award

The annual award consists of a *€ 5 000* cash prize, a trophy and a
certificate. The award is presented yearly at an event that is still to be
confirmed.

http://www.panalytical.com/en/Events-overview/The-PANalytical-Award.htm
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Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
 +33.476.98.41.68
http://www.NeutronOptics.com/hewat
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