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Generating .cif file for publication
mtaddei #1
Member for a month · 6 posts
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Subject: Generating .cif file for publication

I am dealing with submission of my first structure refined using TOPAS and I am having a few issues with my output .cif file.
I am trying to copy bond angles and distances in my .cif file, but it seems that TOPAS 4.2 does not support the Out_CIF_Bonds_Angles macro.
Unfortunately, I do not have access to later versions of the software.
My plan is to submit the .inp file, which contains all bond angles and distances, as supporting information, but I'd like to go smooth through the checkcif, if possible.
How can I get around this?

lgermann #2
Member since Nov 2015 · 11 posts · Location: MPI FKF Stuttgart
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Hey Marco,

You can use the

"append_bond_lengths" macro. It will append the bond lengths and angles in the input file, which you could copy into the .cif file:


I'm not sure anymore, whether it gives the information about "_geom_bond_site_symmetry_1 & 2" or not.

Btw. to go smooth through checkcif you need just one angle and one bond length.

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