Data Item _refine.ls_goodness_of_fit_ref
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General 
- Item name
- _refine.ls_goodness_of_fit_ref
- Category name
- refine
- Attribute name
- ls_goodness_of_fit_ref
- Required in PDB entries
- no
- Used in current PDB entries
- No
Item Description
The least-squares goodness-of-fit parameter S for all
reflections included in the refinement after the final cycle
of refinement. Ideally, account should be taken of parameters
restrained in the least-squares refinement. See also
_refine_ls_restrained_S_ definitions.
{ sum | w | Y(obs) - Y(calc) |2 | }1/2
S = { ----------------------------------- }
{ Nref - Nparam }
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/(u2)]
u = standard uncertainty
Nref = the number of reflections used in the refinement
Nparam = the number of refined parameters
and the sum is taken over the specified reflections
Data Type 
- Data type code
- float
- Data type detail
- float item types are the subset of numbers that are the floating numbers.
- Primitive data type code
- numb
- Regular expression
- -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?
Allowed Boundary Conditions
| Minimum Value | Maximum Value |
|---|---|
| 0.0 | +∞ |
Aliases
| Alias Item Name | Dictionary Name | Dictionary Version |
|---|---|---|
| _refine_ls_goodness_of_fit_ref | cif_core.dic | 2.3 |