Item _refine.ls_goodness_of_fit_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 refinement. Ideally, account should be taken
               of parameters restrained in the least squares. See also the
               definition of _refine.ls_restrained_S_obs.

                   ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
               S = ( ---------------------------- )
                   (       N~ref~ - N~param~      )

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

               N~ref~   = the number of reflections used in the refinement
               N~param~ = the number of refined parameters

               sum is taken over the specified reflections

Category

Mandatory Code

Data Type Code

Enumeration Range

Alias Names

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