The line causing troubles is SFAC, I think
On Thu, 14 Mar 2024, 22:44 Navdeep Sidhu, <sid...@gmail.com> wrote: > Dear Fred, > > I hope you'd agree that another good way to bypass similar issues is > that before working on data where you don't know the model, you try out > data where you do. And so I'd recommend this book, which provides you > with practice data and great worked tutorials: > > Peter Müller (Ed.). Crystal Structure Refinement: A Crystallographer's > Guide to SHELXL. IUCr/Oxford, 2006 > <https://global.oup.com/booksites/content/9780198570769/>. > > The book uses XP for visualization (which I guess some people still use) > but, as Tim suggested, you should certainly also try out ShelXle or > Olex2. (I think it's fair to say that we couldn't have identified some > density issues just using XP.) > > (A 2nd edition of the book would also be a great idea.) > > Best regards, > Navdeep > > --- > Navdeep Sidhu > Germany > Web: https://scholar.google.de/citations?user=ZqU1AE0AAAAJ&hl=de > --- > > > --- > On 12.03.24 16:42, Frederic Vellieux wrote: > > Hi, > > > > In fact the problem was solved with the help of Ivica Dilovic from > > Zagreb who suggested some changes to the shelxl .ins file. After these > > modifications the cryptic error message was still there, but the > > modifications made me try to remove one card. That did it. > > > > So the part that is concerned with this error in the .ins file is as > > follows: > > > > did not work and gave the cryptic error message: > > TITL 240223Ru_complex_0m_5 in P1 > > CELL 1.34139 10.36240 11.17780 13.19300 80.8589 73.7519 71.3166 > > ZERR 2.00 0.00070 0.00080 0.00090 0.0026 0.0023 0.0023 > > LATT -1 > > SFAC C H N O CL RU > > UNIT 62 64 2 10 2 2 > > TEMP -163.150 > > TREF > > L.S. 10 > > EXTI 0.001 > > WGHT 0.0617 > > BOND $H > > CONF > > HTAB > > FMAP 2 > > PLAN 20 > > FVAR 0.75351 > > > > worked and gave no error: > > TITL 240223Ru_complex_0m_5 in P1 > > CELL 1.34139 10.3624 11.1778 13.193 80.8589 73.7519 71.3166 > > ZERR 2 0.0007 0.0008 0.0009 0.0026 0.0023 0.0023 > > LATT -1 > > SFAC C H N O Cl Ru > > DISP C 0.0137 0.0067 57.1 > > DISP Cl 0.3281 0.5435 4162.2 > > DISP H 0 0 0.6 > > DISP N 0.0241 0.0134 109.9 > > DISP O 0.0389 0.0241 193.4 > > DISP Ru -0.076 2.5955 20068.6 > > UNIT 62 64 2 10 2 2 > > L.S. 10 > > PLAN 10 > > TEMP -163.15 > > CONF > > BOND $H > > HTAB > > MORE -1 > > fmap 2 > > WGHT 0.1 > > FVAR 0.25491 > > > > I guess it would be much better (from the user's point of view) if > > SHELXL would write on the output what the offending line is. > > > > Also, no indications are given on the SHELX site where the Windows .exe > > files are supposed to go. They must be placed in the directory where the > > GUI (olex2 or WingX) stores its exe file (olex2.exe or wingx.exe). I > > just tried to place them there because I was desperate and it worked. > > > > Cheers, and thanks to everyone for their suggestions. > > > > Fred. > > > > On 2024-03-12 16:12, Kay Diederichs wrote: > >> Fred, > >> > >> nobody would be offended if you'd just post your SHELXL .ins file > >> here; there are enough experienced crystallographers to spot the > mistake. > >> Best would be if you could pare it down to small size, but such that > >> it is still reproducible (my own experience is that this almost always > >> makes me find my own mistakes). > >> > >> But to try and answer your title question, there is the > >> bruker-...@g-groups.wisc.edu mailing list. > >> > >> Best wishes, > >> Kay > >> > >> ######################################################################## > >> > >> 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 > > > > 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 > > 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 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/
