|
International
Tables for Crystallography Volume G Definition and exchange of crystallographic data Edited by J. R. Hester and B. McMahon © International Union of Crystallography 2026 |
International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011 Chapter 4.2 Core dictionary (coreCIF) |
Core dictionary version 3.3.0
Category REFLNS
Name:'REFLNS'
Parent category:
DIFFRACTION
Definition:
Data items in the REFLNS category record details about the complete
set of reflections used in the structure refinement process. Note that
these parameters are often similar measures to those defined in the
DIFFRN categories, but differ in that the parameters refer to the
reduced/transformed reflections which have been used to refine the
atom site data in the ATOM_SITE category. The DIFFRN definitions refer
to the diffraction measurements and the raw reflection data.
The REFLNS data items specify the parameters that apply to all
reflections.
(Data items in the REFLN category refer to individual reflections and must
be included in looped lists.)
Category is of type Set
This category contains the following items
- _reflns.apply_dispersion_to_Fcalc
- _reflns.d_resolution_high
- _reflns.d_resolution_low
- _reflns.Friedel_coverage
- _reflns.Friedel_fraction_full
- _reflns.Friedel_fraction_max
- _reflns.limit_h_max
- _reflns.limit_h_min
- _reflns.limit_k_max
- _reflns.limit_k_min
- _reflns.limit_l_max
- _reflns.limit_l_min
- _reflns.limit_max
- _reflns.limit_min
- _reflns.number_gt
- _reflns.number_total
- _reflns.special_details
- _reflns.threshold_expression