4.1. Core dictionary (coreCIF)
S. R. Hall, F. H. Allen and I. D. Brown
Abstract
This chapter presents the contents of the core CIF dictionary (coreCIF).
The data names defined in the coreCIF dictionary are central to the description and reporting of any crystal structure determination. They form the natural set of descriptors for small-unit-cell structures (inorganic or small-molecule organic and metal-organic compounds) determined in single-crystal experiments.
Version 2.3.1 of the coreCIF dictionary contains definitions for 701 data items grouped in 62 categories.
coreCIF dictionaryReferences
Alyea, E. C. Ferguson, G. &
Kannan, S. (1996).
trans-Tetracarbonylbis(tricyclohexylphosphine)molybdenum(0),
trans-[Mo(CO)4(PCy3)2].
Acta Cryst. C52, 765-767.
Becker, P. J. & Coppens, P. (1974).
Extinction within the limit of validity of the Darwin
transfer equations. I. General formalism for primary and
secondary extinction and their applications to spherical crystals.
Acta Cryst. A30, 129-147.
Becker, P. J. & Coppens, P. (1974).
Extinction within the limit of validity of the Darwin
transfer equations. II. Refinement of extinction
in spherical crystals of SrF2 and LiF.
Acta Cryst. A30, 148-153.
Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.
Coleman, J. E., Patrick, B. O.,
Andersen, R. J. & Rettig, S. J. (1996).
Hemiasterlin methyl ester.
Acta Cryst. C52, 1525-1527.
Ferguson, G., Ruhl, B. L., McKervey, M. A.
& Browne, C. M. (1992).
Bis(5-chloro-2-hydroxy-1,3-xylyl)-18-crown-4.
Acta Cryst. C48, 2262-2264.
Fischer, R. X. & Tillmanns, E. (1988).
The equivalent isotropic displacement factor.
Acta Cryst. C44, 775-776.
Flack, H. D. (1983).
On enantiomorph-polarity estimation.
Acta Cryst. A39, 876-881.
Flack, H. D. & Bernardinelli, G. (1999).
Absolute structure and absolute configuration.
Acta Cryst. A55, 908-915.
Flack, H. D. & Bernardinelli, G. (2000).
Reporting and evaluating absolute-structure and absolute-configuration determinations.
J. Appl. Cryst. 33, 1143-1148.
Hall, S. R. (1981). Space-group notation
with an explicit origin. Acta Cryst. A37, 517-525;
erratum (1981), A37, 921.
Hall, S. R., King, G. S. D. & Stewart, J. M. (1981). Xtal 3.4 Uer's Manual. Perth: University of Western Australia.
Hussain, Z., Fleming, F. F., Norman,
R. E. & Chang, S. C. (1996).
3-Cyano-1-[4-(1,3-dithian-2-yl)butyl]-1,4,5,6-tetrahydropyridine.
Acta Cryst. C52, 1010-1012.
International Tables for Crystallography
(1991). Volume C, Mathematical, Physical and Chemical Tables,
edited by A. J. C. Wilson. Tables 6.1.1.4 and 6.1.1.5.
Dordrecht: Kluwer Academic Publishers.
International Tables for X-ray Crystallography (1974). Vol. IV, edited by J. A. Ibers & W. C. Hamilton. Table 2.2B. Birmingham: Kynoch Press.
IUPAC (1990). Nomenclature of Inorganic Chemistry. Oxford: Blackwell Scientific Publications.
Klyne, W. & Prelog, V. (1960).
Description of steric relationships across single bonds.
Experientia, 16, 521-523.
Larson, A. C. (1967).
Inclusion of secondary extinction in least-squares calculations.
Acta Cryst. 23, 664-665.
Palmer, R. A., Puddle N. & Lisgarten,
J. N. (1993).
N-(2-Chloro-6-methylphenyl)-6-methyl-3-pyridinecarboxamide hydrate:
an anticonvulsant drug exhibiting solid-state rotational disorder.
Acta Cryst. C49, 1777-1779.
Papoular, R. J., Vekhter, Y. & Coppens, P.
(1996). The two-channel maximum-entropy method applied to the charge
density of a molecular crystal:
![[alpha]](../graphics/alpha_rmgif.gif)
-Glycine.
Acta Cryst. A52, 397-407.
Resnick, P. (2001). Editor. Internet message format. RFC 2822. Network Working Group. http://www.ietf.org/rfc/rfc2822.txt.
Restori, R. & Schwarzenbach, D. (1996).
Anharmonic motion vs chemical bonding: on the interpretation of
electron densities determined by X-ray diffraction.
Acta Cryst. A52, 369-378.
Rodríguez-Romero, F. V.,
Ruiz-Pérez, C. & Solans, X. (1996).
Disodium [N,N'-(1,3-propanediyl)bis(oxamato-N,O)]cuprate(II)
hexahydrate. Acta Cryst. C52, 1415-1417.
Rogers, D. (1981).
On the application of Hamilton's ratio test to the assignment
of absolute configuration and an alternative test.
Acta Cryst. A37, 734-741.
Smaalen, S. van (1991b). Superspace-group
approach to the modulated structure of the inorganic misfit layer
compound (LaS)1.14NbS2.
J. Phys. Condens. Matter, 3, 1247-1263.
Steiner, Th. (1996).
L-Histidyl-L-alanine dihydrate.
Acta Cryst. C52, 2554-2556.
Todres, Z. V., Yanovsky, A. I.,
Ermekov, D. S. & Struchkov, Yu. T. (1993).
cis-1-Ferrocenyl-2-(2-nitrophenyl)ethylene.
Acta Cryst. C49, 1352-1354.
Vittal, J. J. & Dean, P. A. W.
(1996). Tetramethylammonium tris(thiobenzoato-O,S)tin(II).
Acta Cryst. C52, 1180-1182.
Willis, A. C., Beckwith, A. L. J.
& Tozer, M. J. (1991).
trans-3-Benzoyl-2-tert-butyl-4-isobutyl-1,3-oxazolidin-5-one.
Acta Cryst. C47, 2276-2277.
Yamane, H. & DiSalvo, F. J. (1996).
Ba3Ga2N4.
Acta Cryst. C52, 760-761.
Yamin, B. ,M. Suwandi, S. A. Fun, H.-K.,
Sivakumar, K. & Shawkataly, O. B. (1996). Triclinic form of
dipyrrolidinylthiuram disulfide. Acta Cryst. C52,
951-953.
Zachariasen, W. H. (1967).
A general theory of X-ray diffraction in crystals.
Acta Cryst. 23, 558-564.
Zhu, N., Reynolds, M., Klein, C. L. &
Trudell, M. (1994). (-)-Norcocaine.
Acta Cryst. C50, 2067-2069.