Bijvoet-I(calc) Toggle


The Bijvoet/Hooft analysis can be done based either on I(calc) values taken from the .fcf or calculated from the parameter data in the .cif. The latter is the default (see Note).

Note: I(calc) values in a .fcf calculated with SHELXL97 in combination with BASF/TWIN instructions will include the 'Flack twinning' contribution. As a result, the post-refinement calculation of the Hooft parameter will be meaningless. I(calc) values are not effected in non BASF/TWIN refinement .fcf's.


Bijvoet-Menu Report Tools PLATON HOMEPAGE


09-Jul 2012 A.L.Spek