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Re: [sdpd] Re: DDM program update 1.92
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<p><br>
> > maybe you could also explain why it is normally not possible to<br>
> > refine positions of H atoms from single crystal data...<br>
<br>
I can't find who said that ? Not me.<br>
<br>
>I also have to apply constraints in some cases, but I hate them and always<br>
>try to be unconstrained as much as possible.<br>
<br>
Fully agree with you.<br>
<br>
Is it not another way to say that H atoms are a plague and a curse <br>
(full original<br>
text below) - due to the need to constrain them in a majority of <br>
Powder X-ray studies ?<br>
<br>
Best,<br>
<br>
Armel<br>
<br>
>Hi,<br>
><br>
>A recurrent subject... Hydrogen atoms are a kind of curse to<br>
>conventional X-ray Powder Diffraction SDPD experts.<br>
><br>
>No kidding, a real plague.<br>
><br>
>With or without them, in general you can obtain a good fit.<br>
><br>
>You rarely can see them on a Fourier difference map.<br>
><br>
>If you try to publish without them, invariably a referee requires firmly<br>
>that you make more efforts.<br>
><br>
>If you publish with them, they will be generally guessed at highly<br>
>probable positions by many software, eventually optimized, but when<br>
>inserted into the Rietveld refinement, even at fixed positions, then<br>
>the positions of the other atoms will move a bit, and their distances<br>
>with the H atoms will change if compared with your optimization.<br>
>Then you may have to introduce constraints or restaints or rigid body<br>
>and so on, then you may want to go back to your optimization,<br>
>then back to the Rietveld fit, then ....<br>
><br>
>A curse...<br>
><br>
>But a complete hydrogen bonding scheme is so nice.<br>
>Anyway, you cannot discuss it too much since the H atoms were<br>
>guessed and more or less fixed, etc.<br>
><br>
>A plague...<br>
><br>
>If one proposes a one-button to press process incorporated into<br>
>a Rietveld software, this would be quite nice (Lachlan would agree<br>
>probably with that query to the developers).<br>
><br>
>Best wishes,<br>
><br>
>Armel<br>
<br>
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