Brief introduction about crystal-structure database, and crystallographic data format, CIF

CIF (Crystallographic Information File): A Standard for Crystallographic Data Interchange

The Crystallographic Information File (CIF) uses the self-defining STAR file structure. This requires the creation of a dictionary of data names and definitions. A basic dictionary of terms needed to describe the crystal structures of small molecules was approved in 1991 and is currently used for the submission of papers to Acta Crystallographica C. A number of extensions to this dictionary are...

The gold(i)···lead(ii) interaction: a relativistic connection† †Electronic supplementary information (ESI) available: X-ray crystallographic data in CIF format and plots of the polymeric crystal structure of 1, experimental and theoretical details. CCDC 1033939. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc03680h Click here for additional data file. Click here for additional data file.

Specification of an extensible and portable file format for electronic structure and crystallographic data

Specification of an extensible and portable file format for electronic structure and crystallographic data. Abstract In order to allow different software applications, in constant evolution, to interact and exchange data, flexible file formats are needed. A file format specification for different types of content has been elaborated to allow communication of data for the software developed with...

The Crystallographic Information File (CIF)

Data Import and Validation in the Inorganic Crystal Structure Database

In the following paper the input procedures for the Inorganic Crystal Structure Database (ICSD) will be outlined. The input flow of the data is explained. Since the data have been excerpted from journal articles a bibliometric analysis of the relevant literature is presented. The types of data and the form in which they are recorded are discussed. Finally, illustrations are given of the importa...