MIL-100 and MIL-101 cif with symmetry

Question

lorenzo91 opened this issue 8 years ago · comments

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

Patrick Fuller · Answer 1 · Sat Jan 28 2017 01:06:14 GMT+0800 (China Standard Time)

Hi Lorenzo,

Pat

lorenzo91 · Answer 2 · Sat Jan 28 2017 02:36:56 GMT+0800 (China Standard Time)

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.

Patrick Fuller · Answer 3 · Sat Jan 28 2017 03:56:45 GMT+0800 (China Standard Time)

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.

From the P1 file, you can use the atom labels to re-pack the CIF into a minimal structure.
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 · Answer 4 · Thu May 23 2019 10:58:10 GMT+0800 (China Standard Time)

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?