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Item _refine.ls_restrained_S_all
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Description
The least-squares goodness-of-fit parameter S' for all reflection
data, 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_all.
( 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
refine
Mandatory Code
no
Data Type Code
float
Enumeration Range
Minimum Value |
Maximum Value |
0.0 |
n.a. |
0.0 |
0.0 |
Alias Names
Alias Name |
Dictionary |
Version |
_refine_ls_restrained_S_all |
cif_core.dic |
2.0.1 |
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