From nature123.jiaoxiaoyang at gmail.com Mon Jul 16 09:20:02 2018 From: nature123.jiaoxiaoyang at gmail.com (Xiaoyang Jiao) Date: Mon, 16 Jul 2018 06:20:02 +0000 Subject: [Cod-bugs] bugs feedback of cod Message-ID: 22 card No. 1010150 The space group P n -3 :1 is wrong, result in the O-C distance 138.5pm, but according to the paper it is 1.05 A. The record 1010060 is correct in space group P a -3. Now we know, the O-C is double bond in carbon dioxide and the distances is around 115-122pm. The distance 1.05 of this paper is too short. The paper as follow: http://www.dwc.knaw.nl/DL/publications/PU00015107.pdf 23 card No. 1517802 Title of publication should be "Structure of Polymeric Carbon Dioxide CO2-V", not "Structure of CO2-V at 40.8 GPa, 295 K" In ICSD, the content of every item is strict, serious and standard. :) 24 card No. 1517803 Title of publication should be "Structure and compressibility of the high-pressure molecular phase II of carbon dioxide", not "Structure of CO2 phase II - P=25.8 GPa, T=295 K" 25 card No. 1512248 Title of publication should be "Structure of Carbon Dioxide Phase IV: Breakdown of the Intermediate Bonding State Scenario", not "Structure of Carbon Dioxide Phase IV. P=15.2 GPa, T=295 K" 26 card No. 1010134 According to the Fig. 3 of the paper, see attachment, the space group seems not to be P 42 3 2. And according to ICSD ( Coll. Code 24500 ), the space group is I -4 3 m. Jiao Xiaoyang 20180716 -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: SiF4 1930.pdf Type: application/pdf Size: 685502 bytes Desc: not available URL: From antanas.vaitkus90 at gmail.com Mon Jul 16 17:06:12 2018 From: antanas.vaitkus90 at gmail.com (Antanas Vaitkus) Date: Mon, 16 Jul 2018 17:06:12 +0300 Subject: [Cod-bugs] bugs feedback of cod In-Reply-To: References: Message-ID: Dear Jiao Xiaoyang, thank You for Your bug reports, they are very useful! 2018-07-16 9:20 GMT+03:00 Xiaoyang Jiao : > > 22 > card No. 1010150 > The space group P n -3 :1 is wrong, result in the O-C distance 138.5pm, > but according to the paper it is 1.05 A. > The record 1010060 is correct in space group P a -3. > Now we know, the O-C is double bond in carbon dioxide and the distances is > around 115-122pm. The distance 1.05 of this paper is too short. > The paper as follow: > http://www.dwc.knaw.nl/DL/publications/PU00015107.pdf > > You are completely correct. The error seems to originate in the AMCSD database. I have corrected it in the COD and marked entry 1010150 as a duplicate of entry 1010060. > 23 > card No. 1517802 > Title of publication should be "Structure of Polymeric Carbon Dioxide > CO2-V", > not "Structure of CO2-V at 40.8 GPa, 295 K" > In ICSD, the content of every item is strict, serious and standard. :) > > > 24 > card No. 1517803 > Title of publication should be "Structure and compressibility of the > high-pressure molecular phase II of carbon dioxide", > not "Structure of CO2 phase II - P=25.8 GPa, > T=295 K" > > 25 > card No. 1512248 > Title of publication should be "Structure of Carbon Dioxide Phase IV: > Breakdown of the Intermediate Bonding State Scenario", > not "Structure of Carbon Dioxide Phase IV. > P=15.2 GPa, T=295 K" > I have update the bibliography for these 3 entries. > > 26 > card No. 1010134 > According to the Fig. 3 of the paper, see attachment, the space group > seems not to be P 42 3 2. > And according to ICSD ( Coll. Code 24500 ), the space group is I -4 3 m. > > The paper You sent is very useful and seems to agree that the space group is indeed "I -4 3 m". The error seems to have originated in the AMCSD. Thank You again for Your help. > > Jiao Xiaoyang > 20180716 > -- Antanas Vaitkus, PhD student at Vilnius University Institute of Biotechnology, room V325, Saul?tekio al. 7, LT-10257 Vilnius, Lithuania -------------- next part -------------- An HTML attachment was scrubbed... URL: