Core dictionary (coreCIF)

Hall, Sydney R.; Allen, Frank H.; Brown, I. David; Toby, Brian H.; Hester, James R.; Vaitkus, Antanas; Rowles, Matthew R.; Bollinger, John C.; Rainer, Daniel N.; McMahon, Brian

doi:10.1107/97809553602060001011

RELATED SITES: IUCr | IUCr Journals

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)

CIF_CORE_HEAD > DIFFRACTION > REFLN

Index

Core dictionary version 3.3.0

_refln.phase_calc

Name:
_refln.phase_calc

Alias:
_refln_phase_calc

Definition:

   
    The phase of the calculated structure factor.

Type: Real

Units: degrees

The permitted range is 0.0 → 360.0

Evaluation method:

    phase  = Atan2d ( _refln.B_calc, _refln.A_calc )
      If(phase < 0.) _refln.phase_calc = phase + 360.
      Else           _refln.phase_calc = phase

Category:
refln

International Tables for Crystallography (2026). Vol. G. Chapter 4.2
https://doi.org/10.1107/97809553602060001011