Hello, all:
I'm having trouble breaking some bonds in SHELXL-97. I'm refining a
molecule with 2 monomers/asymmetric unit in P2(1)2(1)2. There are
multiple crystal contacts between equivalent molecules, and I am having
trouble getting SHELXL to stop forming bonds between nearby atoms across
these contacts and refining them towards each other.
I know that I can use CONN 0 and an atom list to restrict bond
formation, but I just can't get the syntax right to form an atom list
that includes all symmetry-equivalent atoms. Has anyone perfomed a
SHELXL-97 run in which you used an atom list to exclude all equivalent
atoms from the refinement? I'd love to see how you did it. Thanks!
Boyd Steere
