From grazulis at ibt.lt Tue Mar 14 10:27:01 2023 From: grazulis at ibt.lt (=?UTF-8?Q?Saulius_Gra=c5=beulis?=) Date: Tue, 14 Mar 2023 10:27:01 +0200 Subject: [Cod-bugs] Deposition to the COD [Was: Re: hi] In-Reply-To: References: Message-ID: <2bdee3ef-4803-0fa9-b2cd-7dbb191e805e@ibt.lt> Dear Fatemeh, On 2023-03-13 12:33, Fatemeh Oshani wrote: > Thanks for your guidance. I want to deposit my data for COD and > provide the number ID for submission to the journal. I don't know?how > to write Cif data. In order to deposit the data to the COD, a structure with new coordinates must be solved. From your e-mail I have impression that you use powder diffraction to characterise your samples. In that case, using e.g. Le Bail method [1] and/or Rietveld refinement [2] can yield atomic coordinates of your material. Programs like GSAS [3,4] can help with this and they write out CIFs of appropriate structure. The IUCr has several textbooks on powder diffractometry [5,6]. > The COD ID of the peaks in the sample was found, and the CIF of the > identified material was deposited, but it was incorrect. > I need assistance with depositing data into COD. Just identifying a material is not enough to deposit data to the COD; you need to solve a new structure for the data to be eligible for COD. If you have just run a diffractogram recording an identified material, and this materail contains know structures from the COD, you can not deposit these data to COD. If you need and ID for your publication, I suggest using Zenodo (https://zenodo.org/), Data Dryad (https://datadryad.org/stash) of FigShare (https://figshare.com/) to deposit your data files. Hope this helps, Saulius Refs.: [1] https://en.wikipedia.org/wiki/Le_Bail_method [accessed 2023-03-14T10:10+02:00] [2] https://en.wikipedia.org/wiki/Rietveld_refinement [accessed 2023-03-14T10:11+02:00] [3] https://www.ncnr.nist.gov/xtal/software/gsas.html [accessed 2023-03-14T10:14+02:00] [4] https://subversion.xray.aps.anl.gov/trac/pyGSAS [accessed 2023-03-14T10:13+02:00] [5]?Young, R. A. The Rietveld Method. IUCr; Oxford University Press, 1995, ISBN: 0198559127, URL: https://www.worldcat.org/search?q=bn:0198559127 [6] David, W. I. F.; Shankland, K.; McCusker, L. B. & Baerlocher, C. Structure Determination from Powder Diffraction Data.?Oxford University Press, 2002, ISBN: 0198500912, URL: https://www.worldcat.org/search?q=bn:0198500912 -- Dr. Saulius Gra?ulis Vilnius University, Life Science Center, Institute of Biotechnology Saul?tekio al. 7, LT-10257 Vilnius, Lietuva (Lithuania) phone (office): (+370-5)-2234353, mobile: (+370-684)-49802, (+370-614)-36366 -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -------------- next part -------------- An HTML attachment was scrubbed... URL: