By Hall S. R., McMahon B.
This quantity within the overseas Tables sequence, Deﬁnition and alternate of crystallographic info, bargains with the appropriate deﬁnition of knowledge goods utilized in crystallography. It makes a speciality of a specific information illustration, the Crystallographic details dossier (CIF), constructed over the past 15 years for the automated interchange of knowledge very important to structural crystallography, and for submissions to crystallographic guides and databases. the necessity for the amount stems from the IUCr's adoption in 1990of CIF because the ordinary for changing crystallographic information around the complete neighborhood, and for the submission of analysis articles to Acta Crystallographica and different journals. the information goods defined during this quantity seem as usual tags in CIF. each one facts merchandise has an linked deﬁnition, with attributes that signify its allowed values and relationships with different deﬁned goods. The deﬁnitions offer a complete machinereadable description of the knowledge linked to a structural examine, from area-detector counts via to the derived molecular geometry, and make allowance a whole annotation appropriate for e-book as a major learn article.
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Extra info for International Tables for Crystallography: Definition and exchange of crystallographic data
The table of values is assembled in row-major order; that is, the ﬁrst occurrence of each of the data items is assembled in sequence, then the second occurrence of each item, and so forth. In a CIF, looped lists may not be nested. 3. The syntax of a CIF The essential syntax rules for a CIF data ﬁle are discussed alongside an example (Fig. 1), which is an extract from a ﬁle used to exemplify the reporting of a small-molecule crystal structure to Acta Crystallographica Section C. The following discussion is tutorial in nature and is intended to give an overview of the syntactic features of CIF to the general reader.
To allow for the occurrence of a semicolon as the initial character of an unquoted character string, provided it is not the ﬁrst character in a line of text, the special symbol
Such systems, where records of ﬁxed length are maintained, may also give rise to ambiguities in the interpretation of padding to the record boundary following a last printable character – is such padding to be discarded or treated as white space? 4(17)]. The second complication arises because current popular OSs support several different character-based line terminators. Historically, applications developed under a speciﬁc OS have made general use of system libraries to handle text ﬁles, so that the conventions built into the system libraries have in effect become standard representations of line terminators for all applications built on that OS.