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
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