From milad.rasuli93 at gmail.com  Mon Nov  7 19:06:00 2022
From: milad.rasuli93 at gmail.com (Milad Rasouli)
Date: Mon, 7 Nov 2022 20:36:00 +0330
Subject: [Cod-bugs] {Disarmed} Deposition of our prepublication XRD data to
 COD
Message-ID: <CAOL=vvja0wDZdM-h0k7CN04e0mTM3CMyY2pMEe-0HNoAmeeDPg@mail.gmail.com>

Dear Sir or Madam,


I hope you are well!


I am writing to you regarding the deposition of our prepublication data to
COD.


I am trying to add our XRD data to the Crystallography Open Database, but I
get an error when I try to validate the data.

Please find enclosed the proposed file for deposition in the
Crystallography Open Database.


As you may know, Iran's government blocked internet access as the protests
grew. Therefore, we have limited access to the internet.


Could you please let me know what I should do?


This step should be completed as part of the process of publishing our
article in Scientific Reports. Therefore, your kind response at your
earliest convenience will be greatly appreciated!


All the best,
Milad Rasouli

-- 
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s2=[   10.000        3
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   66.880       18
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   89.960        5
   90.000        6];
ni=[     10.000        2
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s3=[   10.000        1
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s11=[   10.000        6
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s22=[   10.000        1
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From will.lenthe at ametek.com  Mon Nov  7 20:47:17 2022
From: will.lenthe at ametek.com (William Lenthe)
Date: Mon, 7 Nov 2022 18:47:17 +0000
Subject: [Cod-bugs] cif corrections
Message-ID: <SN1PR07MB3902048EFD350C1E229FE75A883C9@SN1PR07MB3902.namprd07.prod.outlook.com>

I read through the first 100k entries of the COD to test some cif parsing code and believe I found a few errors

1506432: line 186 >F40 should be F40
1506503: line 200 >F1' should be F1'
2005854: lines 160-162 are human readable but non-standard (should be split into 2 lines each or maybe the more common As1/P1)
2005923: line 176 _atom_site_aniso_label is '5' (maybe it should be O5?)
2005926: line 179 label is 04 instead of O4 (number zero instead of letter O)
2005961: _atom_site_aniso_label loop appears to be malformed

I generated another ~75 warnings if useful, they are mostly issues with case consistency or atoms listed in _atom_site_aniso_label that don't appear in _atom_site_label


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