International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by J. R. Hester and B. McMahon

International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011

Chapter 4.2 Core dictionary (coreCIF)


Index

Core dictionary version 3.3.0

_reflns_class.wR_factor_all

Name:
_reflns_class.wR_factor_all

Alias:
_reflns_class_wR_factor_all

Definition:

   
    For each reflection class, the weighted residual factors for all
    reflections included in the refinement. The reflections also
    satisfy the resolution limits established by
    _reflns_class.d_res_high and _reflns_class.d_res_low.

     ( sum w [ Y(meas) - Y(calc) ]^2^  )^1/2^
    wR = ( ------------------------------- )
     (         sum w Y(meas)^2^        )

    Y(meas) = the measured amplitudes specified by
              _refine_ls.structure_factor_coef
    Y(calc) = the calculated amplitudes specified by
              _refine_ls.structure_factor_coef
    w       = the least-squares weights

    and the sum is taken over the reflections of this class.

Type: Real

Units: none


The permitted range is 0.0 → infinity

Category:
reflns_class








































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