I got hold of a CIF file for a material that I am interested in. I am trying to isolate the xyz coordinates of the molecules. However, when I open the CIF file in VESTA, I get a near-infinite periodic structure. See the attached image:
Furthermore, in VESTA, if I go to
edit -> crystal structure -> systems and then
choose molecule, I can reduce the system to a molecule. However, it looks quite weird, especially in regards to side groups. I believe that two possible representations of the side groups might have gotten super-imposed on each other. See the attached picture. Is there a way to fix this?
From the CCDC website, I was able to get a proper image of the unit cell I am looking for.
The CDCC webpage with the CIF file is available in this link.
I am using VESTA and I have access to pyMOL, GaussView and the free version of Mercury. Ideally I would like to isolate the xyz coordinates of one of the dimers in the unit cell, is there an easy way to do this?