Cambridge Crystallographic Data File

Experimental values (x-ray) were taken from the Cambridge Crystallographic Data File (Allen, Davies, Galloy, Johnson, Kennard, Macrae, Mitchell, Smith Watson, 1991). The calculated values were obtained by taking the tj> and v j—values of each residue in the crystal structures as input in a program that calculates the values of peptide main chain parameters as functions of cf> and 4>. Further details are described in the text. 

To a coordination chemist there is little distinction between ammonia and an organic amine. Both have the all important nitrogen donor atom and thus have the potential to behave similarly. Regrettably, structural information for ammine complexes is not included in the Cambridge Crystallographic Data File,2 as simple salts lack the necessary carbon atom. 

Fig. 1.6. Increase in the number of organic and organometallic crystal structure analyses reported each year since 1960, as reported in the Cambridge Crystallographic Data File...

Fig. 1.7. Distribution of the number of atoms in the small molecule organic and organometallic structures included in the Cambridge Crystallographic Data File in the years 1973 and 1982...

Cody, V., and Murray-Rust, P. Iodine- X(0, N, S) intermolecular contacts models of thyroid hormone-protein binding interactions using information from the Cambridge Crystallographic Data Files. J. Molec. Struct. 112, 189-199... 

The diagrams in Section 5.1.2 were produced using ORTEP-3 for Windows XXX " using cif files from the Cambridge Crystallographic Data Centre. ... 

The data are produced utilizing the Cambridge Crystallographic Centre file and they differ slightly from the ones reported in ref. 8 by Hanson and Nordman. 

The text has been substantially revised, many new examples incorporated and errors corrected. A substantial new chapter dealing with supramolecular chemistry has been incorporated. Once again, a deliberate decision was made to try to limit references to the secondary rather than the primary literature. Where structural data have been presented, the use of the files of the Cambridge Crystallographic Data Centre and the Brookhaven Protein Structure Data Base are gratefully acknowledged. 

Figure 2.2 is courtesy of Dr. Myles Brostrom, 3U Corporate Research Analytical Laboratory. Mercury 1.4.1 software was used to create images from structural CIF files. (The Cambridge Crystallographic Data Center, 12 Union Road, Cambridge, CB2 1EZ, UK, +44 1223336408. Copyright CCDC 2001-2005 http // www.ccdc.com.ac.uk/mercury.)... 

Rodgers, J. R., and Wood, G. H. NRCC Metals Crystallographic Data File (CRYSTMET). In Crystallographic Databases. Information Content, Software Applications, Scientific Applications. Section 2.3. pp. 96-106. International Union of Crystallography Bonn, Cambridge, Chester (1987). 

When all the atoms of the target structure have been found and refined so that no movement/variation of any structural parameter occurs, the refinement programs will output a file which can be used for the analysis of the structure and deposition to databases, like Cambridge Crystallographic Data Centre. This file is called Crystallographic Information File, i.e. CIF file, and it has a specific and regulated format. 

CSD The Cambridge Structural Database produced by the Cambridge Crystallographic Data Centre contains bibliographic, chemical, and numerical data of x-ray structures. This machine-readable file is a comprehensive compendium of molecular geometries of organic and organometallic compounds. 

Cambridge Crystallographic Data Centre — Maintains the Cambridge Structural Database of over 430,000 organic compounds. The data files and manipulation software are distributed in several ways. Address 12 Union Rd., Cambridge CB2 lEZ, UK. [www.ccdc.cam.ac.uk]. 

As starting point for our calculations, we have used the following PDB files for structures Fe-protoporphyrin PDB Code HEM, Co-protoporphyrin PDB Code COH, Mg-protoporphyrin PDB Code HEG, Ni-protoporphyrin PDB Code HNl, Zn-protoporphyrin PDB Code ZNH [45] and Cambridge Crystallographic Data Centre for Ca-protoporphyrin [46]. 

We carried out a search of the files from the Cambridge Crystallographic Data Centre [57] for structures of calix[4]arenes and calix[5]arenes. In this first section, we concentrate on cone-shaped calix[4]arenes which contain guest molecules and these are listed in Table 1. There are also three structures of calix[5]arenes all with the cone structure and details are also given in Table 1. 

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