Weighted residual factor wR for reflections that satisfy the
resolution limits established by _refine.ls_d_res_high and
_refine.ls_d_res_low and the observation limit established by
_reflns.observed_criterion.
( sum|w |Yobs - Ycalc|2| )1/2
wR = ( ---------------------------- )
( sum|w Yobs2| )
Yobs = the observed amplitude specified by
_refine.ls_structure_factor_coef
Ycalc = the calculated amplitude specified by
_refine.ls_structure_factor_coef
w = the least-squares weight
sum is taken over the specified reflections