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Core CIF Dictionary version 2.3

_refine_[]

Name

'_refine_[]'

Category: category_overview

Data type: null

Examples:

    _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

Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277].

Definition

    	
   Data items in the REFINE category record details about the
   structure refinement parameters.
 


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