Item _refine_ls_shell.wR_factor_R_free

Description

              Weighted residual factor wR for reflections that satisfy the
               resolution limits established by _refine_ls_shell.d_res_high
               and _refine_ls_shell.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|w |Y~obs~ - Y~calc~|^2^| )^1/2^
               wR = ( ---------------------------- )
                    (        sum|w Y~obs~^2^|      )

               Y~obs~  = the observed amplitude specified by
                         _refine.ls_structure_factor_coef
               Y~calc~ = the calculated amplitude specified by
                         _refine.ls_structure_factor_coef
               w       = the least squares weight

               sum is taken over the specified reflections

Category

Mandatory Code

Data Type Code

Enumeration Range

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