Data Item _refine.ls_goodness_of_fit_obs
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General 
- Item name
- _refine.ls_goodness_of_fit_obs
- Category name
- refine
- Attribute name
- ls_goodness_of_fit_obs
- Required in PDB entries
- no
- Used in current PDB entries
- No
Item Description
The least-squares goodness-of-fit parameter S for reflection data
classified as 'observed' (see _reflns.observed_criterion) after
the final cycle of refinement. Ideally, account should be taken
of parameters restrained in the least-squares refinement.
See also the definition of _refine.ls_restrained_S_obs.
( sum|w |Yobs - Ycalc|2| )1/2
S = ( ---------------------------- )
( Nref - Nparam )
Yobs = the observed coefficients
(see _refine.ls_structure_factor_coef)
Ycalc = the calculated coefficients
(see _refine.ls_structure_factor_coef)
w = the least-squares reflection weight
[1/(e.s.d. squared)]
Nref = the number of reflections used in the refinement
Nparam = the number of refined parameters
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 | +∞ |
Related Items 
| Related Item Name | Relation Type |
|---|---|
| _refine.ls_goodness_of_fit_obs_esd | associated_esd |
Aliases
| Alias Item Name | Dictionary Name | Dictionary Version |
|---|---|---|
| _refine_ls_goodness_of_fit_obs | cif_core.dic | 2.0.1 |