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Re: [sdpd] The future of SDPD
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<p>> I believe that pure science is a kind of competition. So that if anyone<br>
> correctly and fairly improves my published results, it is all correct and<br>
> I should say "Thanks".<br>
<br>
The reason why not to say thanks is the fact that the atomic <br>
coordinates obtained without restraints, when the ratio (true <br>
observations)/parameters is smaller than, say three or two (much less <br>
than 0.1 for proteins ?), is that the bulk of knowledge at our <br>
disposal after 100 years of crystallography (the metrology you <br>
mention) is completely violated by ugly interatomic distances. Inside <br>
of the chosen restraints are the chemical knowledge and the <br>
crystallography metrology. If you have no confidence into the <br>
metrology and the chemical knowledge, then you manage for the <br>
rejection of all SDPD papers based on restraint refinements. According <br>
to my own experience, 25 years ago, most reviewers reacted to SDPD <br>
papers without restraints by simple rejection, explaining that SDPD <br>
was impossible, in their opinion, so thay don't believed it. Now we <br>
are at the stage where restrained SDPDs are unbelievable by some <br>
potential reviewers, fortunately not the majority.<br>
<br>
> Decades ago (when we had just Acta A, B and fresh C) my late co-worker<br>
> said that he would be happy to have Acta D-Unsolved structures. He said<br>
> that it would much more interesting than A+B and C ... Unfortunately,<br>
> IUCr has been publishing just successfully (?) solved & refined<br>
> structures.<br>
<br>
About proposing unsolved structures to the genius around there, this <br>
was made already here (SDPD round robins, etc) and does not work a lot.<br>
<a href="http://www.cristal.org/iniref/unknown.html";>http://www.cristal.org/iniref/unknown.html</a><br>
At the head of that list, the new variety of KAlF4 was solved recently <br>
(Powder Diffraction 24, 185-190, 2009), and refined using soft <br>
restraints, in order to avoid another "out-metrology" Al-F = 1.59 A. <br>
The "HAlF4" Dupont challenge was solved by Leonid, but not from the <br>
proposed neutron and synchrotron datasets : he obtained a sample and <br>
could make his own laboratory powder pattern, which violated the rules <br>
of the challenge ;-).<br>
<br>
Best,<br>
Armel<br>
<br>
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