So, having trouble with large Q-peaks near heavy (Ln, Au) metals in this series of structures despite no sign of notable twinning from ROTAX, RLATT, or Cell_NOW. Occurs in multiple isostructural crystals with different metals at the centre.
People on xrayforum.co.uk say it could be the data is really good, out to 0.5A or better, that the atoms could be looking less and less spherical/ellipsoidal. So they recommend using HARt via Olex2
That fails on 3 different computers with 3 different OLEX2 versions. But the error is related to the basis set file, not MY file.
Except I'm on Windows. I love Linux subsystem for Windows. I can compile and stuff like a real programmer without using Cygwin, which never worked right.
Of course, the compile instructions are a bit unclear, but I think I have it working. Running the test suite now. Failed test 69, but passed the rest (so far).
