Dear Guenter,
There is a very convenient option in SHELXL for cases like this
where it is reasonable to assume that some distances are equal
but one does not know how long they are: the SADI equal
distance restraint. For an Fe4S4 cluster this might look like:
SADI_FS4 0.02 Fe1 S2 Fe1 S3 Fe1 S4
Dear All,
I am looking for a set of suitable restraints for 4Fe4S clusters in
shelxl refinement (the PRODRG server does not like Fe). So far I have
put there distance restraints. Has somebody experience with angle
restraints for the 4Fe4S clusters?
Thanks,
Guenter
