Residual factor R for reflections that satisfy the resolution
limits established by _refine_hist.d_res_high and
_refine_hist.d_res_low and the observation limit
established by _reflns.observed_criterion, and that were used
as the test (i.e., excluded from refinement) reflections when
refinement included calculation of a "free" R factor. Details
of how reflections were assigned to the working and test sets
are given in _reflns.R_free_details.
sum|Fobs - Fcalc|
R = ---------------------
sum|Fobs|
Fobs = the observed structure factor amplitudes
Fcalc = the calculated structure factor amplitudes
sum is taken over the specified reflections