Bijvoet-I(calc) Toggle


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

Note: I(calc) values in a .fcf calculated with SHELXL 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


18-Oct 2012-A.L.Spek