International
Tables for
Crystallography
Volume C
Mathematical, physical and chemical tables
Edited by E. Prince

International Tables for Crystallography (2006). Vol. C. ch. 9.6, pp. 815-817

Section 9.6.3.2. Definition of `Substructure'

A. G. Orpen,a L. Brammer,b F. H. Allen,c D. G. Watsonc and R. Taylorc

a School of Chemistry, University of Bristol, Bristol BS8 1TS, England,bDepartment of Chemistry, University of Missouri–St Louis, 8001 Natural Bridge Road, St Louis, MO 63121-4499, USA, and cCambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England

9.6.3.2. Definition of `Substructure'

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This column provides details of any subdivision of particular metal–ligand bonds that has been applied. Thus, for terminal iron–chlorine bonds (in section 10.1.1.1), the second and third lines of the Fe—Cl entry refer to complexes in which the iron atom is four-coordinate and in oxidation state II and III, respectively. In some cases, subdivision has been carried out on the basis of ligand substituents in those cases where a well defined subdistribution was observed. For clarity, in a number of cases the ligand structure and numbering scheme are illustrated in Fig. 9.6.3.1[link]. The reader will be aware that formal oxidation state is not always well defined, where no assignment was possible then this is indicated by (−) rather than the roman numeral used elsewhere. Finally, cases where the ligand oxidation state is variable are identified (e.g. for O2, o-quinones etc.) by references to the footnotes at the end of Table 9.6.3.3[link].








































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