>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 <armel.le_b...@univ-lemans.fr>
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,
Armel
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