Has this discussion been taken off line? Personally I am very interested in seeing a qualified answer to Magnus' question.
Best regards, Jens -----Original Message----- From: Magnus Helgerud Sørby [mailto:[EMAIL PROTECTED] Sent: Monday, July 03, 2006 11:13 AM To: rietveld_l@ill.fr Dear Srebri and Yaroslav, Thanks a lot for your input. However, my question does not concern a specific compound I'm working with myself, but rather the ranking of the solutions in Armel Le Bail's benchmark tests with bethanechol chloride (http://sdpd.univ-lemans.fr/uppw/benchmarks/). In case A(1), the unit cell a=13.4990Å, b=4.9342Å c=13.1994 beta=94.887deg gets M(11)=33.7. The unit cell which is considered correct for bethanechol chloride, a=8.8364Å b=16.3713Å c=7.1130Å beta=93.794deg gets M(11)=31.5. Still, DICVOL04 earns a +1 in the test, indicating that the program gave the (supposedly known) correct unit cell as the best suggestion. My only question is why, in this particular case, the "M=31.5 unit cell" is considered a better suggestion than the "M=33.7 unit cell". Best regards, Magnus > -----Opprinnelig melding----- > Fra: Yaroslav Filinchuk, SNBL at ESRF > [mailto:[EMAIL PROTECTED] > Sendt: 27. juni 2006 14:19 > Til: Magnus Helgerud Sørby > Emne: Re[2]: Ranking of solutions in DICVOL04 > > > Hello Magnus, > > send me the details on your compound, I will search for it in the > CSD. > > Yaroslav > > ===8<==============Original message text=============== > The benchmarking tests were done on various XRD data for bethanechol > chloride. I assume that its crystal structure is determine > (since knowing > its unit cell with certainty should be a prerequisite for > choosing it as a > benchmarking compound), but I cannot check it since I don't > have access to > any database for organic crystal structures. > > Best regards, > Magnus H. Sørby > > > > -----Opprinnelig melding----- > > Fra: Leonid Solovyov [mailto:[EMAIL PROTECTED] > > Sendt: 22. juni 2006 09:08 > > Til: rietveld_l@ill.fr > > Emne: Re: Ranking of solutions in DICVOL04 > > > > > > > Why should the correct unit cell be considered > > > as the best solution in this particular case > > > (assuming that we do not know in advance what > > > the correct unit cell is)? > > > > I don't understand how a unit cell variant can be called > > "found" and/or > > "correct" in any case when it is not confirmed by further successful > > structure determination. > > > > Leonid Solovyov > > > > > > __________________________________________________ > > Do You Yahoo!? > > Tired of spam? Yahoo! Mail has the best spam protection around > > http://mail.yahoo.com > > > > > > > > > > > > ===8<===========End of original message text=========== > > > > >
