I have a triazole moiety in my framework and only half of that is a part of asymmetric unit. There is an atom at a special position which has to be Carbon(C1) and it should be bonded to Nitrogen(N1) . But due to symmetry, the next atom is also becoming the same (C1A) which ideally should be N1. How can I fix this problem?
These C and N are symmetrically related.
Dear Himan Dev Singh ,
Not all fitting software allows partial occupancy, shared by two different atoms.
In general, the related special position must be partially occupied by two atoms with 1/2 occupancy for each one. The easiest way to set up is to repeat the (x,y,z) for each one and use 0.5 as the occupancy flag.
Best regards,
WNM
Thanks Wagner Da Nova Mussel , it was really helpful. I was doing it in the wrong software.
Please note that the o.f.'s of those fractions (two, as in your case, or more) of atoms describing a disordered atom must sum up to 1.0. If data are of good quality, it is possible to refine o.f.'s constraining their sum to 1.0. If data are not very good, it is better to investigate o.f.'s by fixing them to values which result in the final refinement in acceptable B's.
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