Thanks for
the correct citation where the term “always” is definitely absent.
A bit Better,
Leonid
*******************************************************
Leonid A. Solovyov
Institute of Chemistry and Chemical Technology
660049, K. Marx 42, Krasnoyarsk, Russia
http://sites.google.com/site/solovyovleonid
*******************************************************
________________________________
From: xtal <x...@noos.fr>
To: "rietveld_l@ill.fr" <rietveld_l@ill.fr>
Cc: s...@yahoogroups.com
Sent: Friday, August 2, 2013 5:25 PM
Subject: Re: [sdpd] Re: Are restraints as good as observations ?
At 03:04 02/08/2013 -0700, Leonid Solovyov wrote:
> >remember the previous discussion at the
> >Rietveld list where he claimed that all H
> >can be seen and refined independently, always.
>
> Absurd - never said so.
> From absurdity and crimes we arrived at falsifications?
Below are the unfalsified words.
Ugly yours, with pestilence,
Armel
PS- rigid brain is the first step before rigid body
=====================================================
Subject: DDM program update 1.92
Date: Sun, 16 Oct 2011 20:41:12 -0700 (PDT)
From: Leonid Solovyov <l_solov...@yahoo.com>
To: rietveld_l@ill.fr
Dear Colleagues,
The DDM program update 1.92 with some minor bugs fixed is available at
http://sites.google.com/site/ddmsuite/
and
http://l-solovyov.narod.ru/ddm.html
The folder EXAMPLES\H-atoms\ now contains 15 instances of unconstrained
refinement of H-atoms from XRPD data of various quality and complexity.
A good illustration to the recent SDPD discussion on H-atoms and restraints is
the structure of C7H6ClN3O4S2 that was refined previously by a restrained
Rietveld using a combination of XRD and neutron data [Acta Cryst. B (2008)
101]. By DDM it is refined from XRD data solely without restraints including 6
independent H-atoms [EXAMPLES\H-atoms\C7H6ClN3O4S2.ddm]. In the alternations of
C-C and C-N distances and angles the alternations of singe and double bonds is
correctly reproduced.
Apparently, H-atoms are not a plague and a curse, but the extensive use of
restraints is a real disease of powder diffraction. Beside all other
consequences, this pestilence diminishes the value of the method giving it a
reputation of a speculative technique.
Don't restrain, be free!
Leonid
*******************************************************
Leonid A. Solovyov
Institute of Chemistry and Chemical Technology
660049, K. Marx 42, Krasnoyarsk, Russia
http://sites.google.com/site/solovyovleonid
*******************************************************
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