Hi One small issue with Aaron’s answer - the alert specifically says “Not (SHELXL) Weight”, so I suspect that you may not be using SHELXL for your refinement, in which case the “OMIT” instructions may not be available or may take a slightly different form.
There’s an open-access IUCr paper written by Ton Spek that describes what to do when you get PLATON (and other checkCIF) alerts that should probably be your first port of call (maybe even before asking a bunch of macromolecular crystallographers what a small molecule check means, but some here may argue with that!). > https://journals.iucr.org/e/issues/2020/01/00/su5533/index.html > > https://doi.org/10.1107/S2056989019016244 > > checkCIF validation ALERTS: what they mean and how to respond > > Anthony L. Spek best wishes Harry > > On 12 Jun 2023, at 10:29, Aaron Finke > <0000a469c38551d2-dmarc-requ...@jiscmail.ac.uk> wrote: > > Hi Soheil, > > This usually means there are outliers in the reflection list that are > affecting the weight parameter S that SHELXL uses. Use the OMIT instruction > in your SHELXL .ins file to remove those ten disagreeable reflections, e.g. > > OMIT -1 -1 1 > OMIT 1 0 1 > etc. > > In addition, this tends to include low-angle reflections measured “behind” > the beamstop. In your CheckCIF you may have an PLAT919_ALERT that checks for > such reflections. > > Best, > Aaron > ------------------------------------------ > Aaron Finke > Beamline Scientist, MAX IV > Lund University > e-mail: aaron.fi...@maxiv.lu.se > >> On Jun 12, 2023, at 09:51, Soheil Mahmoudi <soheil.mahmo...@univie.ac.at> >> wrote: >> >> Hi Everyone, >> >> I am preparing a cif file from an inorganic compound measured with X-ray, I >> get an unexpected error during chechCIF evaluation as below, >> >> Alert level A,PLAT939_ALERT_3_A Large Value of Not (SHELXL) Weight Optimized >> S . 1029.36 Check >> >> I check the disagreeable reflection and there is no more than 10. >> >> Please let me know how I can solve or justify this error if you have already >> encountered such a problem. >> >> Best Regards >> >> -- >> Soheil Mahmoudi MSc, >> >> Department of Inorganic Chemistry, >> >> Faculty of Chemistry, >> >> University of Vienna, >> >> Währinger Straße 42, >> >> 1090 Wien >> >> ######################################################################## >> >> To unsubscribe from the CCP4BB list, click the following link: >> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 >> >> This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing >> list hosted by www.jiscmail.ac.uk, terms & conditions are available at >> https://www.jiscmail.ac.uk/policyandsecurity/ > > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
