INTERNATIONAL TABLES

for CRYSTALLOGRAPHY

Volume G

Definition and Exchange of Crystallographic Data

4.8. Molecular Information File dictionary (MIF)

F. H. Allen, J. M. Barnard, A. P. F. Cook and S. R. Hall

Abstract

This chapter presents the contents of the Molecular Information File dictionary (MIF).

The data names defined in the MIF dictionary may be used to describe two-dimensional chemical structure diagrams and bond types.

Version 1.2.3 of the MIF dictionary contains definitions for 54 data items grouped in nine categories.

References

Allen, F. H., Davies, J. E., Galloy, J. J., Johnson, O., Kennard, O., Macrae, C. F., Mitchell, E. M., Mitchell, G. F., Smith, J. M. & Watson, D. G. (1991). The development of versions 3 and 4 of the Cambridge Structural Database System. J. Chem. Inf. Comput. Sci. 31, 187-204.

IUPAC (1971). Pure Appl. Chem. 28, 1-110.

IUPAC (1979). The Notation of Organic Chemistry. Oxford: Pergamon.

Mockus, J. & Stobaugh, R. E. (1980). The Chemical Abstracts Service Chemical Registry System. VII. Tautomerism and alternating bonds. J. Chem. Inf. Comput. Sci. 20, 18-22.

Prelog, V. & Helmchen, G. (1982). Basic principles of the CIP-system and proposals for a revision. Angew. Chem. Int. Ed. Engl. 21, 567-583.