MIL-100 and MIL-101 cif with symmetry

[lorenzo91]

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

[patrickfuller]

Hi Lorenzo,

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

Pat

[lorenzo91]

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.

[patrickfuller]

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

[shaochenzhang]

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?