Hi James and Peter Yes the commission has started working on this – we got a bit bogged down a while ago when we didn’t have many new powder related CIF files to test with.
So yes please if you, (or anyone else) have a problem case please contact myself – and we can take it up Thanks in advance and best regards Dave [cid:image001.jpg@01D9F90D.54E364E0] Prof Dave G Billing Assistant Dean: Infrastructure and Operations in Faculty of Science. Professor in Chemistry Consultant and past Chair of IUCr Commission on Powder Diffraction<https://www.iucr.org/iucr/commissions/powder-diffraction> [cid:image002.png@01D9F90D.54E364E0] T +27 (0)11 717 6759 M +27 (0)83 448 5304 E dave.bill...@wits.ac.za<mailto:dave.bill...@wits.ac.za> W www.wits.ac.za<http://www.wits.ac.za/> Sent from R2-D2 From: rietveld_l-requ...@ill.fr <rietveld_l-requ...@ill.fr> On Behalf Of James H Sent: Saturday, October 7, 2023 10:54 AM To: Peter Stephens <peter.steph...@stonybrook.edu> Cc: rietveld_l@ill.fr Subject: Re: Checkcif, CCDC What is required is an agreed list of tests to change/ignore. The full list of CheckCIF tests is at: https://journals.iucr.org/services/cif/datavalidation.html (note also prefilter). I'd suggest that any volunteers from here simply make a list the tests that don't apply for powder diffraction. A stretch goal would be to invent some powder-diffraction-specific ones. It's probably a good idea to drop an email to the Chair of the Commission on Powder Diffraction before starting, as every now and then I hear rumours that they are addressing this. In any case I would be happy as chair of COMCIFS to make sure any list this group comes up with is acted upon. all the best James. On Sat, 7 Oct 2023 at 11:04, Peter Stephens <peter.steph...@stonybrook.edu<mailto:peter.steph...@stonybrook.edu>> wrote: I feel that checkCIF (and by extension, CCDC) is growing increasingly hostile to us crystallographic bottom-feeders who ply our trade with powder diffraction data. I'm sure that members of this group share my frustration in getting inappropriate complaints like a missing Flack parameter, _diffrn_measured_fraction_theta_full, or _diffrn_reflns_av_R_equivalents. At the moment, I am struggling over referees' reports that some of my structures should not be published because they throw level A and B alerts, without reading my validation reply form. Brian Toby puts it very well (and in much more measured tones than I can muster) in International Tables vol. H, 4.10.6.3, "Many of the alerts it [checkCIF] reports are not appropriate for powder diffraction studies, ... it is hoped that the community will contribute to making this process even more valuable for the review of results." Is there such a movement underway? How can I join? Best, Peter ************************** Peter W. Stephens SUNY Distinguished Professor Emeritus Department of Physics and Astronomy Stony Brook University ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please do NOT attach files to the whole list <alan.he...@neutronoptics.com<mailto:alan.he...@neutronoptics.com>> Send commands to <lists...@ill.fr<mailto:lists...@ill.fr>> eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -- T +61 (02) 9717 9907 F +61 (02) 9717 3145 M +61 (04) 0249 4148 This communication is intended for the addressee only. It is confidential. If you have received this communication in error, please notify us immediately and destroy the original message. You may not copy or disseminate this communication without the permission of the University. Only authorised signatories are competent to enter into agreements on behalf of the University and recipients are thus advised that the content of this message may not be legally binding on the University and may contain the personal views and opinions of the author, which are not necessarily the views and opinions of The University of the Witwatersrand, Johannesburg. All agreements between the University and outsiders are subject to South African Law unless the University agrees in writing to the contrary.
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