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.

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[dkratzert]

Note to myself: See mail at 05.10.2022

[dkratzert]

• [ ] Add support for _shelx_fab_file and _shelx_fab_checksum.