Item _refine.ls_wR_factor_R_free
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 test
reflections (i.e. were excluded from the refinement) when the
refinement included the 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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