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<mailto:aaron.fi...@maxiv.lu.se> On Jun 12, 2023, at 09:51, Soheil Mahmoudi <soheil.mahmo...@univie.ac.at<mailto: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<http://www.jiscmail.ac.uk/CCP4BB>, a mailing list hosted by www.jiscmail.ac.uk<http://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 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/
