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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
_geom_contact.distance
Name:_geom_contact.distance
Aliases:
_geom_contact_distance
_geom_contact.dist
Definition:
The intermolecular distance between the listed sites.
Type: Real
Units: angstroms
The permitted range is 0.0 → infinity
Evaluation method:
With c as geom_contact
xc = List()
For [label,symop] in [[ c.atom_site_label_1, c.site_symmetry_1 ],
[ c.atom_site_label_2, c.site_symmetry_2 ]] {
xf = SymEquiv(symop, _atom_site[label].fract_xyz)
xc ++= _atom_sites_Cartn_transform.matrix * xf
}
_geom_contact.distance = Norm ( xc[0] - xc[1] )
Category:
geom_contact
