<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:Aptos;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
font-size:12.0pt;
font-family:"Aptos",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
span.m1146644747050042901gmailsignatureprefix
{mso-style-name:m_1146644747050042901gmailsignatureprefix;}
span.gmailsignatureprefix
{mso-style-name:gmail_signature_prefix;}
span.EmailStyle20
{mso-style-type:personal-reply;
font-family:"Aptos",sans-serif;
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:11.0pt;
mso-ligatures:none;
mso-fareast-language:EN-US;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 72.0pt 72.0pt 72.0pt;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="EN-GB" link="blue" vlink="purple" style="word-wrap:break-word">
<div class="WordSection1">
<p class="MsoNormal"><span style="font-size:11.0pt;mso-fareast-language:EN-US">Whoops<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-fareast-language:EN-US">Apologies. I got that wrong, and I omitted to include the screen captures. Yes, 9016170 does look incorrect (corresponds to SiS4).<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-fareast-language:EN-US">Many thanks<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-fareast-language:EN-US">Bob<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> Antanas Vaitkus <antanas.vaitkus90@gmail.com>
<br>
<b>Sent:</b> 28 January 2025 11:56<br>
<b>To:</b> McMeeking, Robert (STFC,DL,SC) <robert.mcmeeking@stfc.ac.uk><br>
<b>Cc:</b> cod-bugs@ibt.lt<br>
<b>Subject:</b> Re: [Cod-bugs] Silicon Disulfide<o:p></o:p></span></p>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt">Hello,<br>
<br>
When I inspect COD entry 9016170 in Jmol, I see long chains of square pyramids with 4 S atoms at the bottom<br>
and 1 Si atom at the top. When I inspect COD entry 1010272, the structure instead consists of chains consisting<br>
of flip flopping SiS2 fragments (same as reported in the original publication and that matches the depiction on the<br>
Wikipedia page [1]). Do the representations look the same in CrystalWorks?<br>
<br>
[1] <a href="https://en.wikipedia.org/wiki/Silicon_disulfide">https://en.wikipedia.org/wiki/Silicon_disulfide</a><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">Sincerely,<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">Antanas<o:p></o:p></p>
</div>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<div>
<p class="MsoNormal">On Tue, 28 Jan 2025 at 13:05, Robert McMeeking - STFC UKRI <<a href="mailto:robert.mcmeeking@stfc.ac.uk">robert.mcmeeking@stfc.ac.uk</a>> wrote:<o:p></o:p></p>
</div>
<blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm">
<div>
<div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt">Hello Antanas</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt">Thank you for the prompt reply and clarification.</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt">I have looked at the COD 9016170 in CrystalWorks. The structure looks, at first sight, quite reasonable. This seems to imply the symmetry operations
used are correct and the formula corresponds to SiS2</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt">Best Regards</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt">Bob
</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<div style="border:none;border-top:solid windowtext 1.0pt;padding:3.0pt 0cm 0cm 0cm;border-color:currentcolor currentcolor">
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> Antanas
Vaitkus <<a href="mailto:antanas.vaitkus90@gmail.com" target="_blank">antanas.vaitkus90@gmail.com</a>>
<br>
<b>Sent:</b> 28 January 2025 10:41<br>
<b>To:</b> McMeeking, Robert (STFC,DL,SC) <<a href="mailto:robert.mcmeeking@stfc.ac.uk" target="_blank">robert.mcmeeking@stfc.ac.uk</a>><br>
<b>Cc:</b> <a href="mailto:cod-bugs@ibt.lt" target="_blank">cod-bugs@ibt.lt</a><br>
<b>Subject:</b> Re: [Cod-bugs] Silicon Disulfide</span><o:p></o:p></p>
</div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<div>
<div>
<div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Dear Robert,<o:p></o:p></p>
</div>
</div>
</div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">On Tue, 28 Jan 2025 at 12:29, Robert McMeeking - STFC UKRI <<a href="mailto:robert.mcmeeking@stfc.ac.uk" target="_blank">robert.mcmeeking@stfc.ac.uk</a>> wrote:<o:p></o:p></p>
</div>
<blockquote style="border:none;border-left:solid windowtext 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt;border-color:currentcolor currentcolor currentcolor rgb(204,204,204)">
<div>
<div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Good Morning,<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">There looks to be a problem with COD entry 9016170. The compound name, as in the article title, is “Siliciumdisulfid”. But the formula is given as SiS4. There is also the COD entry
1010272 from the same paper assigned the formula SiS2. <o:p></o:p></p>
</div>
</div>
</div>
</blockquote>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
</div>
<div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">These two entries describe the same structure, but the space group information<br>
in entry 9016170 is most likely incorrect (for more information, see<br>
<a href="https://projects.ibt.lt/repositories/issues/1603" target="_blank">https://projects.ibt.lt/repositories/issues/1603</a>). The entry in question originated<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">in the AMCSD database and was later synced to the COD so we are waiting<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">for their comments before modifying the entry.<o:p></o:p></p>
</div>
</div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
</div>
<blockquote style="border:none;border-left:solid windowtext 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt;border-color:currentcolor currentcolor currentcolor rgb(204,204,204)">
<div>
<div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Perhaps only the second one should be retained?<o:p></o:p></p>
</div>
</div>
</div>
</blockquote>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt">While these entries are duplicates in the purest sense (same compound, same structure,<br>
same publication), the general policy of the COD is to not remove entries once a COD ID<br>
has been assigned (they might have been referenced in publications, etc.). Instead of that,<br>
we mark duplicate structures using the '_cod_duplicate_entry' data name. For example, in<br>
this case entry 9016170 contains a line "_cod_duplicate_entry 1010272" which<br>
indicates that entry 9016170 should be excluded from calculations in favour of entry 101027.<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt">For more information on duplicate entries in the COD, please see
<a href="https://wiki.crystallography.net/duplicate_entry/" target="_blank">https://wiki.crystallography.net/duplicate_entry/</a>.<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt">Please let us know if you have any further questions.<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Sincerely,<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Antanas<br>
-- <br>
This message has been scanned for viruses and <br>
dangerous content by <a href="http://www.mailscanner.info/" target="_blank"><b>MailScanner</b></a>, and is
<br>
believed to be clean. <o:p></o:p></p>
</div>
<blockquote style="border:none;border-left:solid windowtext 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt;border-color:currentcolor currentcolor currentcolor rgb(204,204,204)">
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">_______________________________________________<br>
Cod-bugs mailing list<br>
<a href="mailto:Cod-bugs@lists.crystallography.net" target="_blank">Cod-bugs@lists.crystallography.net</a><br>
<a href="http://lists.crystallography.net/cgi-bin/mailman/listinfo/cod-bugs" target="_blank">http://lists.crystallography.net/cgi-bin/mailman/listinfo/cod-bugs</a><o:p></o:p></p>
</div>
</blockquote>
</div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><br clear="all">
<o:p></o:p></p>
</div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><br>
<span class="m1146644747050042901gmailsignatureprefix">-- </span><o:p></o:p></p>
<div>
<div>
<div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Antanas Vaitkus,<o:p></o:p></p>
</div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Vilnius University,<br>
Life Sciences Center,<br>
Institute of Biotechnology,<br>
room C521, Saulėtekio al. 7,<br>
LT-10257 Vilnius, Lithuania<o:p></o:p></p>
</div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt"> <o:p></o:p></p>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
<div>
<p class="MsoNormal"><br clear="all">
<o:p></o:p></p>
</div>
<p class="MsoNormal"><br>
<span class="gmailsignatureprefix">-- </span><o:p></o:p></p>
<div>
<div>
<div>
<div>
<p class="MsoNormal">Antanas Vaitkus,<o:p></o:p></p>
</div>
<p class="MsoNormal">Vilnius University,<br>
Life Sciences Center,<br>
Institute of Biotechnology,<br>
room C521, Saulėtekio al. 7,<br>
LT-10257 Vilnius, Lithuania<o:p></o:p></p>
</div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><o:p> </o:p></p>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br />--
<br />This message has been scanned for viruses and
<br />dangerous content by
<a href="http://www.mailscanner.info/"><b>MailScanner</b></a>, and is
<br />believed to be clean.
</body>
</html>