Section 1.1.3. The structural scientist

The typical researcher who views CIF as a necessary tool for submitting articles or depositing structures in databases might also wish to begin with the introductory Chapter 1.2 to gain a suitable perspective of the benefits of fully-featured data definitions and exchange standards.

Most researchers need not concern themselves unduly with the details of the CIF format, since this is usually catered for by the refinement software they are using, or by post-refinement end-user applications (Chapter 5.6 ) for editing or visualizing the CIFs they have produced. If they do need to modify CIFs by hand, the specifications in Chapter 2.2 may be consulted.

They may also have limited interest in the dictionary definitions, since again most refinement packages will select the appropriate data names to tag the data that they output. However, if users need to assign values to data items without the benefit of prompts from interactive programs, they may consult individual definitions in the dictionary listings that form Part 4 of this volume; the index of data names at the end of the volume may also be a useful starting point. Where they do need a better understanding of the significance of data names, especially in relation to other data names that might appear in a data file, the explanatory chapters for each dictionary in Part 3 will provide that information.

Part 6 discusses how CIF is used in the publication of chemical (Chapter 6.1 ) and macromolecular (Chapter 6.2 ) structures, and in articles describing raw data sets (Chapter 6.3 ). These chapters are particularly useful for understanding the validation criteria that may be applied to different types of structures submitted for publication.

The handling of structures deposited in chemical (Chapter 7.1 ) and macromolecular (Chapter 7.2 ) structural databases will also be of interest.