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<div class="moz-cite-prefix">On 2025-03-18 10:43, Vincent
Favre-Nicolin wrote:<br>
</div>
<blockquote type="cite"
cite="mid:303D37DD-FD32-41C5-9B2F-4733ECB76ACA@esrf.fr"><span
class="Apple-tab-span" style="white-space:pre"> </span>Dear
Saulius,
<div><br>
</div>
<div><span class="Apple-tab-span" style="white-space:pre"> </span>I
had a question regarding some entries in the COD - I was
searching for structures with small unit cells, and if you
search the COD with the simple constraint of 1<a<2.5 (and
the default 90° for angles), you get 18 entries, most of which
come from a single article (<a
href="https://pubs.rsc.org/en/content/articlelanding/2023/sc/d3sc04406h"
moz-do-not-send="true" class="moz-txt-link-freetext">https://pubs.rsc.org/en/content/articlelanding/2023/sc/d3sc04406h</a>),
e.g. <a href="https://www.crystallography.net/cod/1570688.html"
moz-do-not-send="true" class="moz-txt-link-freetext">https://www.crystallography.net/cod/1570688.html</a></div>
</blockquote>
I tried to reproduce you search and I get slightly different counts
of structures but in the essence yes, I see a similar search result
[1].<br>
<blockquote type="cite"
cite="mid:303D37DD-FD32-41C5-9B2F-4733ECB76ACA@esrf.fr">
<div><br>
</div>
<div><span class="Apple-tab-span" style="white-space:pre"> </span>However
if I read this correctly, the article is about simulation of
structures, and not actual ones obtained from experimental data.
<br>
</div>
</blockquote>
<p>We'll have a look. If the structures are simulated then we'll
mark them as theoretical – thanks for the notification!</p>
<p>Unfortunately, when the CIFs are ingested from the supplementary
material it is quite hard to recognise theoretical stuff, so we'll
have to rely on the post-processing review. Although, I now think,
modern structures without R-factors can most probably me marked as
theoretical... I forward this to our team.<br>
</p>
<blockquote type="cite"
cite="mid:303D37DD-FD32-41C5-9B2F-4733ECB76ACA@esrf.fr">
<div><br>
</div>
<div><span class="Apple-tab-span" style="white-space:pre"> </span>So
I guess this should either be in the PCOD, or just tagged as a
theoretical structure (along with all the structures from that
paper) ?</div>
</blockquote>
<p>We would put them into TCOD, probably (PCOD is for Armel's ans
his colleagues' mass-predicted structures); but, unfortunately
part of theoretical structures still land in the COD, so we can
only mark them as such.<br>
</p>
<blockquote type="cite"
cite="mid:303D37DD-FD32-41C5-9B2F-4733ECB76ACA@esrf.fr">
<div><br>
</div>
<div><span class="Apple-tab-span" style="white-space:pre"> </span>Sorry
for emailing you directly, I did not find a form to send a
report/issue from the website.</div>
</blockquote>
<br>
No problems, your e-mail reached the correct address (it would be
forwarded to me anyway ;).<br>
<p>Its the '<a class="moz-txt-link-abbreviated" href="mailto:cod-bugs@lists.crystallography.net">cod-bugs@lists.crystallography.net</a>' address (declared,
albeit as a pixel image, on the front page of the COD Wep page, at
the bottom). I redirect the conversation there so that our team
sees it).</p>
<p>Regards,<br>
Saulius</p>
<p>References:</p>
<p>[1] Search for a small cell 'a' structures and right angles:</p>
<p>
<blockquote type="cite"><font face="monospace">saulius@pterodaktilis
~/ $ date <br>
2025-03-18T11:03:23 EET<br>
saulius@pterodaktilis ~/ $ codslave 'select file, doi, a, b,
c, title from data where a > 1 and a <= 2.5 and alpha =
90 and beta = 90 and gamma = 90' -NB | wc -l<br>
19<br>
</font></blockquote>
</p>
<p>
<blockquote type="cite"><font face="monospace">saulius@pterodaktilis
~/ $ codslave 'select file, doi, a, b, c, title from data
where a > 1 and a <= 2.5 and alpha = 90 and beta = 90
and gamma = 90'<br>
+---------+----------------------------+---------+---------+---------+------------------------------------------------------------------------------------------------------------------------------------------------------------------+<br>
| file | doi | a | b |
c |
title
|<br>
+---------+----------------------------+---------+---------+---------+------------------------------------------------------------------------------------------------------------------------------------------------------------------+<br>
| 1570692 | 10.1039/d3sc04406h | 1.1547 | 1.1547 |
1.1547 | Net-clipping as a top-down approach for the
prediction of topologies of MOFs built from reduced-symmetry
linkers. |<br>
| 1570677 | 10.1039/d3sc04406h | 1.7889 | 1.7889 |
1.7889 | Net-clipping as a top-down approach for the
prediction of topologies of MOFs built from reduced-symmetry
linkers. |<br>
| 1570676 | 10.1039/d3sc04406h | 2.12045 | 2.12045 |
2.45424 | Net-clipping as a top-down approach for the
prediction of topologies of MOFs built from reduced-symmetry
linkers. |<br>
| 9013111 | 10.1088/0305-4608/14/5/002 | 2.168 | 3.755 |
3.416 | On the high-pressure phase transition in beryllium
metal Sample: at P = 28.3 GPa Note: phase
II
|<br>
| 1570679 | 10.1039/d3sc04406h | 2.18345 | 2.18345 |
2.18345 | Net-clipping as a top-down approach for the
prediction of topologies of MOFs built from reduced-symmetry
linkers. |<br>
| 1570678 | 10.1039/d3sc04406h | 2.21608 | 2.21608 |
2.21608 | Net-clipping as a top-down approach for the
prediction of topologies of MOFs built from reduced-symmetry
linkers. |<br>
| 1570690 | 10.1039/d3sc04406h | 2.3094 | 2.3094 |
2.3094 | Net-clipping as a top-down approach for the
prediction of topologies of MOFs built from reduced-symmetry
linkers. |<br>
| 1570691 | 10.1039/d3sc04406h | 2.3094 | 2.3094 |
2.3094 | Net-clipping as a top-down approach for the
prediction of topologies of MOFs built from reduced-symmetry
linkers. |<br>
| 1570687 | 10.1039/d3sc04406h | 2.37485 | 2.37485 |
2.16458 | Net-clipping as a top-down approach for the
prediction of topologies of MOFs built from reduced-symmetry
linkers. |<br>
| 1570688 | 10.1039/d3sc04406h | 2.37513 | 2.37513 |
2.16441 | Net-clipping as a top-down approach for the
prediction of topologies of MOFs built from reduced-symmetry
linkers. |<br>
| 1533386 | 10.1002/pssb.200301569 | 2.4216 | 2.4216 |
2.4216 | Calculated high pressure crystal structure
transformations for
phosphorus
|<br>
| 1570659 | 10.1039/d3sc04406h | 2.45007 | 2.45007 |
4.89666 | Net-clipping as a top-down approach for the
prediction of topologies of MOFs built from reduced-symmetry
linkers. |<br>
| 9000046 | NULL | 2.456 | 4.254 |
6.696 | The problem of the graphite
structure
|<br>
| 9009217 | 10.1126/science.1095932 | 2.456 | 8.042 |
6.093 | Post-perovskite phase transition in MgSiO3 Sample: P =
121 GPa, T = 300 K Note: CaIrO3-type structure from ab initio
calculations using observed cell parameters |<br>
| 1528946 | NULL | 2.462 | 8.053 |
6.108 | Phase transition in Mg Si O3 perovskite in the earth's
lower
mantle
|<br>
| 9017812 | NULL | 2.466 | 8.13 |
6.108 | Single-crystal structure determination of (Mg,Fe)SiO3
postperovskite Note: P = 120
GPa
|<br>
| 9004001 | 10.2138/am.2006.2118 | 2.4687 | 8.1165 |
6.1514 | Equation of state of CaIrO3-type MgSiO3 up to 144 GPa
Sample: P = 116 GPa, T = 300
K
|<br>
| 1511242 | NULL | 2.5 | 4.34
| 3.35 | Metastable structures of graphite-like boron
nitride
|<br>
| 1522164 | NULL | 2.5 | 2.5
| 3.61 | Leitfaehigkeit und Hallkonstante. XI. Das System
Co3 V - Ni3 V - Pd3
V
|<br>
+---------+----------------------------+---------+---------+---------+------------------------------------------------------------------------------------------------------------------------------------------------------------------+</font><br>
</blockquote>
<br>
</p>
<pre class="moz-signature" cols="72">--
Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10257 Vilnius, Lietuva (Lithuania)
mobile: (+370-684)-49802, (+370-614)-36366
</pre>
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