Cambridge Structural Database data format

Small-molecule crystal structures are identified by their Cambridge Structural Database (CSD) refcodes as described in Chapter 3. Protein crystal structures are identified by their Protein Data Bank four-symbol refcodes. Short format references for both types of refcodes are given in Appendix B. 

These results show very high selectivity in the formation of five-membered rings in cyclometalation reactions, and this high selectivity is understandable based on data retrieved from the Cambridge Structural Database, which are shown in Table 5.3 (selectivity 95 %). 

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. 

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