Better Support for Squeezed structures

[dkratzert]

• Input form for squeezed void (solvent etc)
• check for .fab (ABIN) file
• what else?

[oxidants-happen]

Hi Daniel, thanks for this resource!
A couple other things would be helpful:
-Include something about Squeeze in report templates
-Include references for Platon and Squeeze in report templates

[dkratzert]

Hi Tyler,
do you have some example structures? I close to never used squeeze myself.

[oxidants-happen]

Hi Daniel, Yes, I have 7 structures where I had to use squeeze on all of them. They’re all in the same unit cell, but they have different metals in the binding sites. They’re also 100% disordered with the molecule upside down in the C3 symmetric asymmetric unit. I had to squeeze out a disordered triflate that ended up looking a lot like a PF6. I’m not sure if OLEX does it in their CIF output, but they do have some sort of validation in the refinement process. I’ll send a followup email with the pretty much final cif and the accompanying report and Platon list file of one of them to your main email.

…

-Tyler Tyler Kerr PhD Candidate Yang Lab Department of Chemistry University of California, Irvine

On Oct 5, 2022, at 10:29 AM, Daniel Kratzert ***@***.***> wrote: Hi Tyler, do you have some example structures? I close to never used squeeze myself. — Reply to this email directly, view it on GitHub <https://urldefense.com/v3/__https://github.com/dkratzert/FinalCif/issues/19*issuecomment-1268724992__;Iw!!CzAuKJ42GuquVTTmVmPViYEvSg!J2r_FGsm2vBQu0gPzH1qA52_gdjTzUFISlEJd04XVB3e8kXdoXTyrLSe1jkRdUpIHHWTfrPMsGpSSDeh1JaLfg$>, or unsubscribe <https://urldefense.com/v3/__https://github.com/notifications/unsubscribe-auth/A3OFWUF63FDC2ID32JJZZ4LWBW3F3ANCNFSM5MRWXOVA__;!!CzAuKJ42GuquVTTmVmPViYEvSg!J2r_FGsm2vBQu0gPzH1qA52_gdjTzUFISlEJd04XVB3e8kXdoXTyrLSe1jkRdUpIHHWTfrPMsGpSSDcZdrZVTg$>. You are receiving this because you commented.

[dkratzert]

Note to myself: See mail at 05.10.2022

[dkratzert]

• Add support for _shelx_fab_file and _shelx_fab_checksum.