The Crystallographic Information File (CIF)

The Crystallographic Information File (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 Macromolecular Crystallographic Information File (mmCIF)

Introduction The Protein Data Bank (PDB) format provides a standard representation for macromolecular structure data derived from X-ray diffraction and NMR studies. This representation has served the community well since its inception in the 1970's (Bernstein et al. 1) and a large amount of software that uses this representation has been written. However, it is widely recognized that the curren...

CRYSTMET—The NRCC Metals Crystallographic Data File

CRYSTMET is a computer-readable database of critically evaluated crystallographic data for metals (including alloys, intermetallics and minerals) accompanied by pertinent chemical, physical and bibliographic information. It currently contains about 60 000 entries and covers the literature exhaustively from 1913. Scientific editing of the abstracted entries, consisting of numerous automated and ...

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.