Core dictionary (coreCIF) version 2.3.1
Category REFINE
Name:'_refine_[]'
Definition:
Data items in the REFINE category record details about the structure-refinement parameters.Example:
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer
[Acta Cryst. (1991), C47, 2276-2277].
_refine_special_details sfls:_F_calc_weight_full_matrix
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details 'w=1/(u^2^(F)+0.0004F^2^)'
_refine_ls_hydrogen_treatment refxyz
_refine_ls_extinction_method Zachariasen
_refine_ls_extinction_coef 3514(42)
_refine_ls_extinction_expression
; Larson, A. C. (1970). "Crystallographic Computing", edited
by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard.
;
_refine_ls_abs_structure_details
; The absolute configuration was assigned to agree with that
of its precursor l-leucine at the chiral centre C3.
;
_refine_ls_number_reflns 1408
_refine_ls_number_parameters 272
_refine_ls_number_restraints 0
_refine_ls_number_constraints 0
_refine_ls_R_factor_all .038
_refine_ls_R_factor_gt .034
_refine_ls_wR_factor_all .044
_refine_ls_wR_factor_gt .042
_refine_ls_goodness_of_fit_all 1.462
_refine_ls_goodness_of_fit_gt 1.515
_refine_ls_shift/su_max .535
_refine_ls_shift/su_mean .044
_refine_diff_density_min -.108
_refine_diff_density_max .131
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Type: null
Category: category_overview
