Item _refine.ls_R_factor_R_work

Description

              Residual factor R 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, and that were used as the working
               (i.e., included in 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.

               _refine.ls_R_factor_obs should not be confused with
               _refine.ls_R_factor_R_work; the former reports the results of a
               refinement in which all observed reflections were used, the
               latter a refinement in which a subset of the observed
               reflections were excluded from refinement for the calculation
               of a "free" R factor. However, it would be meaningful to quote
               both values if a "free" R factor were calculated for most of
               the refinement, but all of the observed reflections were used
               in the final rounds of refinement; such a protocol should be
               explained in _refine.details.

                   sum|F~obs~ - F~calc~|
               R = ---------------------
                        sum|F~obs~|

               F~obs~  = the observed structure factor amplitudes
               F~calc~ = the calculated structure factor amplitudes

               sum is taken over the specified reflections

Category

Mandatory Code

Data Type Code

Enumeration Range

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