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<div class="moz-cite-prefix">Hello, Erik,</div>
<div class="moz-cite-prefix">dear CODers,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">As Antanas has mentioned, the '_cod_related_optimal_entry_code'
and '_cod_suboptimal_structure' data items are essential for
marking different versions of the structure refinement, in case
you demonstrate that one structure solution or refinement method
is better than all others.<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 2021-06-21 19:47, Rakovský Erik
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:AM0PR02MB5201649036897045605C9779860A9@AM0PR02MB5201.eurprd02.prod.outlook.com">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">so my problem in short is
that I need to have deposited 4 structures of the same compound
and the same polymorph but refined using several strategies. The
results/differences will be thoroughly discussed in the article.<br>
For example<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<ul>
<li><span>"routine" refinement with geometrically placed
hydrogens, X-H distances fixed in default distances,
Uiso(H) riding (1.2 or 1.5 times Ueq of parent atom)</span></li>
<li><span>the same strategy but X-H distances free to refine
and even Uisos can be sometimes refined freely, too</span></li>
<li><span>Hirshfeld atom refinement using several methods
(HF/DFT, various basis sets or functionals) - in my case,
I used two different basis sets for final two refinements</span></li>
</ul>
</div>
</blockquote>
<p>This is a very valuable information. <br>
</p>
<p>The problem may be that if the unit cells of all structures are
very similar or identical, and you deposit the structures
subsequently, the system will complain about duplicates.</p>
<p>Upon original deposition, however, you can concatenate all
structures into one CIF file and submit the file. The file will be
split on the server side, and all structures will be deposited
even if they are very similar – duplicates are not searched among
the "fledgings from the same nest", i.e. structures originating
from the same deposition.</p>
<p>In the worst case, if the deposition of similar structures does
not work over the net, please e-mail the structures to me or
Antanas, and we will insert them directly into the Subversion repo
(under you name, of course :).<br>
</p>
<blockquote type="cite"
cite="mid:AM0PR02MB5201649036897045605C9779860A9@AM0PR02MB5201.eurprd02.prod.outlook.com">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<div>originally I described the refinement using <br>
</div>
<div><br>
</div>
<div>_olex2_refinement_description
<div>;</div>
<div>HAR refinement using NoSpherA2/ORCA</div>
<div>def2-TZVPP basis set</div>
<div>PBE0 functional</div>
<div>integration accuracy Max</div>
<div>No AFIX</div>
<div>SCF Threshold VeryTightSCF</div>
<div>SCF Strategy VerySlowConv</div>
<span>;<br>
</span></div>
</div>
</blockquote>
<p>This data item is useful, for sure, and can/should be retained.
Our system will not recognise it, most probably, but it should not
prevent the structure from being deposited.</p>
<p>Hope this helps.</p>
<p>Sincerely,<br>
Saulius<br>
</p>
<pre class="moz-signature" cols="72">--
Dr. Saulius Gražulis
Vilnius University, Life Science Center, Institute of Biotechnology
Saulėtekio al. 7, LT-10257 Vilnius, Lietuva (Lithuania)
phone (office): (+370-5)-2234353, mobile: (+370-684)-49802, (+370-614)-36366
</pre>
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