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The expected value of RGfree in unrestrained refinement

The expected values of the residuals derived in the previous section may be used to give estimated values of the generalised R-factor, tex2html_wrap_inline1392 , defined by

displaymath294

We define tex2html_wrap_inline1394 as tex2html_wrap_inline1396 based on p excluded reflections. If there are only random and uncorrelated errors then the numerator of tex2html_wrap_inline1394 may be approximated by tex2html_wrap_inline1402 and using equation (8) we can write

  equation307

We define tex2html_wrap_inline1404 as tex2html_wrap_inline1396 based on all f included reflections and if the weights have been scaled so that the residual in the numerator is equal to its expected value then

  equation316


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