Crystallographic Information Framework

[CIF logo]

Index

Core dictionary (coreCIF) version 2.4.5

Category GEOM_TORSION

Name:
'_geom_torsion_[]'

Definition:

   Data items in the GEOM_TORSION category record details about
   interatomic torsion angles as calculated from
   the ATOM, CELL and SYMMETRY data.

Example:

Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [Acta Cryst. (1992), C48, 2262-2264]. 
 
    loop_
     _geom_torsion_atom_site_label_1
     _geom_torsion_atom_site_label_2
     _geom_torsion_atom_site_label_3
     _geom_torsion_atom_site_label_4
     _geom_torsion
     _geom_torsion_site_symmetry_1
     _geom_torsion_site_symmetry_2
     _geom_torsion_site_symmetry_3
     _geom_torsion_site_symmetry_4
     _geom_torsion_publ_flag
     C(9)  O(2)  C(7)   C(2)    71.8(2)  .  .  .  .      yes
     C(7)  O(2)  C(9)   C(10) -168.0(3)  .  .  .  2_666  yes
     C(10) O(3)  C(8)   C(6)  -167.7(3)  .  .  .  .      yes
     C(8)  O(3)  C(10)  C(9)   -69.7(2)  .  .  .  2_666  yes
     O(1)  C(1)  C(2)   C(3)  -179.5(4)  .  .  .  .      no
     O(1)  C(1)  C(2)   C(7)    -0.6(1)  .  .  .  .      no


Type: null

Category: category_overview


International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon

An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.