Item _refine.ls_restrained_S_obs

Description

              The least-squares goodness-of-fit parameter S' for reflection
               data classified as observed (see _reflns.observed_criterion)
               after the final cycle of least squares. This parameter explicitly
               includes the restraints applied in the least-squares process. See
               also the definition of _refine.ls_goodness_of_fit_obs.

                    (   sum   |w    |Y~obs~  - Y~calc~|^2^| )^1/2^
                    ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| )
               S' = ( ------------------------------------- )
                    (      N~ref~ + N~restr~ - N~param~     )

               Y~obs~   = the observed coefficients
                          (see _refine.ls_structure_factor_coef)
               Y~calc~  = the observed coefficients
                          (see _refine.ls_structure_factor_coef)
               w        = the least-squares reflection weight
                          [1/(e.s.d. squared)]

               P~calc~  = the calculated restraint values
               P~targ~  = the target restraint values
               w~r~     = the restraint weight

               N~refr~  = the number of reflections used in the refinement
                          (see _refine.ls_number_reflns_obs)
               N~restr~ = the number of restraints
                          (see _refine.ls_number_restraints)
               N~param~ = the number of refined parameters
                          (see _refine.ls_number_parameters)

               sum  is taken over the specified reflection data
               sumr is taken over the restraint data

Category

Mandatory Code

Data Type Code

Enumeration Range

Alias Names