The mmCIF carries eleven items rugnux invents, and the rule they follow - a jfjoch_ prefix inside
whichever standard category the quantity belongs to - was nowhere written down, so the only way to
learn what was in a merged .cif was to read WriteReflections.cpp. Tabulate them, with the values a
reader needs in order to interpret each one (the untwinned and perfect-twin values for the L test and
the second moment, the sign convention for the radiation-damage B).
Two of them need more than a name. The compatibility note records that jfjoch_diffrn_ISa changed
meaning and that a file carries no marker saying which. And the HKLF-4 .hkl has two properties that
are invisible in the file and change what a comparison means: Bijvoet mates are separate records, and
the intensities carry a single global rescale so the largest fits F8.2 - harmless to SHELXC and ANODE,
which use ratios, but not something to compare magnitudes across.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
leonarski_fandClaude Opus 5
27d0b1db74
