Repeated elements in chem formula input results in incorrect f' and f" in L3 for repeated element.

ChemCryst / crystals

Refinement and analysis of structures against single crystal diffraction data

1 stars 1 forks source link

Repeated elements in chem formula input results in incorrect f' and f" in L3 for repeated element. #194

Closed richardicooper closed 4 years ago

richardicooper commented 4 years ago

Reported and diagnosed by Jan C.

richardicooper commented 4 years ago

Fixed by PR #205 . The f' and f'' are actually correct, but repeated entries in the CIF confuse CheckCIF, which then flags them as incorrect. Avoid output of repeated sf to CIF.