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Output after twinned refinement causes CheckCIF alerts #11

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richardicooper opened this issue Oct 30, 2018 · 2 comments
Open

Output after twinned refinement causes CheckCIF alerts #11

richardicooper opened this issue Oct 30, 2018 · 2 comments
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@richardicooper
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R-factors computed by checkCIF don't match CRYSTALS R-factors (because checkCIF doesn't have the twinning information).
@richardicooper richardicooper added enhancement New feature or request question Further information is requested labels Oct 30, 2018
@richardicooper richardicooper self-assigned this Oct 30, 2018
@richardicooper
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Determine whether CRYSTALS type twinning (on-the-fly calculation of components) is compatible with checkCIF expectations (probably based around HKLF5 format).

@pascal22p
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Is the merohedral twinning fine?

Then the hklf5 file is somehow in the fcf file. Just do the same?

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