MIL-100 and MIL-101 cif with symmetry about raspa2 HOT 4 OPEN

Hi Lorenzo,

Have you tried the CCDC? https://www.ccdc.cam.ac.uk/structures-beta/Search?Compound=mil-100

Pat

from raspa2.

Thanks Pat
But the cif are without hydrogen atoms.
I would know the cif provided by RASPA2 of MIL-100 and 101 with symmetry.
Thanks a lot.

from raspa2.

I don't have access to the exact CIFs you're talking about, but there are a number of ways to generate what you need.

1. From the P1 file, you can use the atom labels to re-pack the CIF into a minimal structure.
2. From a CIF without hydrogen, you can add hydrogens.

Look into libraries like open babel for more functionality. There are also likely functions in CrystalMaker, Mercury, Avogadro, etc.

Hope this helps,
Pat

from raspa2.

Dear all
Where cn I find cif files for MIL-100 and MIL-101 with symmetry??
Thanks a lot
Dearly
lorenzo

Did you find those files with charge and symmetry?

from raspa2.