On 05/27/2013 11:27 AM, ka...@ssl.serc.iisc.in wrote:
Sir,
Ok. It is an acetate ion which interacts with its symmetry
equivalent ion only one of its oxygen atoms is closer to
its symmetry equivalent and not the entire ion. So do I
need to give lower occupancy for this ion?
Thank you
Regards
Kavya
It does not interact - you cannot have 1.8A distance between atoms.
Assuming that it is indeed acetate it must be partially occupied, 0.5 or
less. Keep in mind that when you lower occupancy you may see additional
density for whatever occupies the space on the other side of the
symmetry element (e.g. water) which you may need to model.
--
Oh, suddenly throwing a giraffe into a volcano to make water is crazy?
Julian, King of Lemurs
