<div dir="ltr"><div>Dear Erik Rakovsky,<br><br></div><div>CIF files that are acquired from the same data using different refinement methods<br></div><div>are normally handled by marking one the structures (the best one in your opinion)<br></div><div>as the optimal and the rest are marked as suboptimal ones. This markup allows<br></div><div>us to automatically exclude the suboptimal structures from database-wide<br></div><div>calculations and in doing so not overrepresent a single structure (in some<br>extreme cases the same structure may contain several tens of models).<br></div><div><br></div><div>For now, let's assume that the CIF file that you have already uploaded is the optimal<br></div><div>one. This can easily be changed later. To successfully deposit the rest of the CIF files,<br></div><div>you should add the following two lines to each of the other CIF files:<br><br>_cod_related_optimal_entry_code 3000306<br>_cod_suboptimal_structure yes<br></div><div><br></div><div>The first line states that the entry that you have already deposited (COD ID 3000306 [1])<br></div><div>is the optimal one and the second line simply states that the given structure is a suboptimal<br>one (in general). The deposition website will complain about the '_cod_suboptimal_structure'<br>data item not being recognised, but just ignore it -- it is a minor known bug in our system.<br></div><div><br></div><div>Does this seem reasonable? If entry 3000306 is not the optimal one, just let me know and<br></div><div>I can change it manually after you deposit the rest of the structures.<br></div><div><br>[1] <a href="https://www.crystallography.net/cod/3000306.html">https://www.crystallography.net/cod/3000306.html</a></div><div><br></div><div>Please let us know if this works for you.<br></div><div><br></div><div>Sincerely,<br></div><div>Antanas Vaitkus<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 21 Jun 2021 at 21:31, Rakovský Erik <<a href="mailto:erik.rakovsky@uniba.sk">erik.rakovsky@uniba.sk</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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Hello Anatas & co. <span id="gmail-m_4679519766303467794🙂">🙂</span><br>
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>
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<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>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>
<br>
</span></div>
<div><span></span>any idea how to do this without the exploit of <span dir="auto" lang="en">
_chemical_compound_source</span> or other tag?<br>
<br>
Best regards,<br>
Erik Rakovsky<br>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div>Antanas Vaitkus,<br></div>PhD student at Vilnius University Institute of Biotechnology,<br><span><span><span>room V325, </span></span></span>Saulėtekio al. 7,<br>LT-10257 Vilnius, Lithuania<br></div><div><div><div><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><br><br></div></div></div></div></div></div></div></div></div></div></div>
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