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> 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 referees' reports that some of my structures should not be published 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 > > > Send commands to <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
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