Comments (1)
Outline of requests
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the weighting scheme
_refine_ls_weighting_scheme sigma
How to specify histogram weighting factors?
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the excluded regions
_pd_proc_info_excluded_regions
N.B. this is a text field that should have explanations. Should it be looped?
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H-atom treatment
see https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Irefine_ls_hydrogen_treatment.html
_pd_proc_info_excluded_regions
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the number of restraints
This needs some discussion. There is a dictionary for individual restraints (https://www.iucr.org/resources/cif/dictionaries/browse/cif_core_restraints) but how to specify a number of restraints? See https://github.com/COMCIFS/Restraints_Dictionary/blob/main/cif_rstr.examples for examples. Use of weighting parameter needs thought. How to specify constraints?
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anode specification
_diffrn_radiation_type 'Cu K\a~1~'
I gave them a CIF where the radiation was Mo. _diffrn_radiation_type was just K\a1,2. The Mo had to be added.
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can the shift/esd be computed without applying it?
There is the matter of the maximum shift/esd. If the refinement has converged, could this value be set to the convergence criterion, or could you just do the one more cycle suggested?
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