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Re: [sdpd] Re: DDM program update 1.92
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<p><br>
>Unrestrained refinement of 9 independent H-atoms from XRPD is <br>
>already a school case? Can you give a reference to an equivalent school case?<br>
<br>
You are the expert in that domain.<br>
You may search for SDPD references before 2007 at :<br>
<a href="http://www.cristal.org/iniref.html";>http://www.cristal.org/iniref.html</a><br>
with classification of the "more complex" cases according to some<br>
criteria. Geometrical constraints on H atoms in most organic and<br>
organometallic cases is the dominant approach, if not completely<br>
ignoring H (X-rays). So the question of classifying structures according<br>
to the largest number of non-restrained H atom was not considered.<br>
<br>
Of course proteins would have more than 9 independent H atoms,<br>
but I have no example of H atom unrestrained for protein powder data.<br>
<br>
>It's so human to appoint a god and then demand miracles...<br>
>No miracles, you are simply given an instrument that helps you being <br>
>less restrained.<br>
>I'm not going to solve all problems - life without problems is boring.<br>
<br>
Like a god you promised a lot, so much that my duty is to<br>
open the eyes of the SDPD beginners. No hydrogen paradise exists for powder<br>
diffractionists, only problems always more difficult than if single<br>
crystal data was available. About not restraining H atoms or not with X-ray<br>
single crystal data, discuss with G. Sheldrick who has some experience in<br>
that matter. He will be surprised to learn that there is no <br>
difficulty at all with<br>
powder data.<br>
<br>
Armel<br>
<br>
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