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Item _refine.ls_wR_factor_R_work
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Description
Weighted residual factor wR 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.
( 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
refine
Mandatory Code
no
Data Type Code
float
Enumeration Range
Minimum Value |
Maximum Value |
0.0 |
n.a. |
0.0 |
0.0 |
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