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Maximum data-name, block-code and frame-code lengths
International Tables for Crystallography (2006). Vol. G, Section 2.2.7.1.9.2, p. 27 [ doi:10.1107/97809553602060000728 ]
Maximum data-name, block-code and frame-code lengths 2.2.7.1.9.2. Maximum data-name, block-code and frame-code lengths (29) Data names may not exceed 75 characters in length. (30) Data-block codes and save-frame codes may not exceed 75 characters in length (and therefore data-block headers and save ...
[more results from section 2.2.7 in volume G]
Specification of the Crystallographic Information File (CIF)
International Tables for Crystallography (2006). Vol. G, ch. 2.2, pp. 20-36 [ doi:10.1107/97809553602060000728 ]
... Backus-Naur form. 2.2.1. Introduction S. R. Hall a* andJ. D. Westbrook b The term `Crystallographic Information File' (CIF) refers to ... approved by COMCIFS. 2.2.2. Terminology | | S. R. Hall a* andJ. D. Westbrook b A summary of the basic terminology used throughout ... this terminology is given as formal specifications in Section 2.2.7.1.2. (i) A CIF is a file conforming to the specification ...
Classification and use of electron density data
International Tables for Crystallography (2006). Vol. G, ch. 3.5, pp. 141-143 [ doi:10.1107/97809553602060000737 ]
... distribution, which includes the contribution of the nuclear charge (Spackman & Brown, 1994).] The advent of area detectors, more powerful laboratory ... Rev. (Second Series), 136, B864-B871. Kohn, W., Becke, A. D. & Parr, R. G. (1996). Density functional theory of electronic ... and molecules. Phys. Rep. 298, 2-79. Spackman, M. A. & Brown, A. S. (1994). Charge densities from X-ray ...
Core dictionary (coreCIF)
International Tables for Crystallography (2006). Vol. G, ch. 4.1, pp. 210-257 [ doi:10.1107/97809553602060000741 ]
... reflns_class_av_R_eq _diffrn_reflns_class_av_sgI/I _diffrn_reflns_class_av_uI/I _diffrn_reflns_class_code _diffrn_reflns_class_description _diffrn_reflns_class_d_res_high _diffrn_reflns_class_d_res_low _diffrn_ ...
Future developments
International Tables for Crystallography (2006). Vol. G, Section 3.8.4, p. 208 [ doi:10.1107/97809553602060000740 ]
Future developments 3.8.4. Future developments Version 1.0 of the symmetry CIF dictionary contains only the basic items needed to define the properties of the three-dimensional space groups. It is only the first step in the definition of a more comprehensive symmetry dictionary. Future versions will define items needed to describe ...
Arrangement of the dictionary
International Tables for Crystallography (2006). Vol. G, Section 3.8.3, pp. 207-208 [ doi:10.1107/97809553602060000740 ]
Arrangement of the dictionary 3.8.3. Arrangement of the dictionary The three categories in version 1.0 of the symmetry CIF dictionary all lie within the SPACE_GROUP category group and are classified among the category groups defining the structural model listed in Section 3.1.10 . (For convenience, in Chapters 3.2 and 3.4 ...
Dictionary design considerations
International Tables for Crystallography (2006). Vol. G, Section 3.8.2, pp. 206-207 [ doi:10.1107/97809553602060000740 ]
Dictionary design considerations 3.8.2. Dictionary design considerations In 1995, a working group was established to draw up a CIF symmetry dictionary. The group quickly encountered two problems. Firstly, scientists in different fields have different expectations of space-group theory and conflicting requirements for CIF definitions, and secondly the familiar presentation of ...
Introduction
International Tables for Crystallography (2006). Vol. G, Section 3.8.1, p. 206 [ doi:10.1107/97809553602060000740 ]
Introduction 3.8.1. Introduction Symmetry lies at the heart of crystallography. Volume A of International Tables for Crystallography (2005) (IT A) is among the most widely consulted crystallographic texts, since it defines the concepts underlying the theory of three-dimensional crystal symmetry and gives detailed descriptions of the 230 different space groups. ...
Classification and use of symmetry data
International Tables for Crystallography (2006). Vol. G, ch. 3.8, pp. 206-208 [ doi:10.1107/97809553602060000740 ]
Chapter 3.8. Classification and use of symmetry data The symmetry CIF dictionary (symCIF) is a small dictionary of data items that refine and extend the definition of symmetry beyond the pragmatic requirements of the core CIF dictionary. The aims are to reflect the current state of space-group theory and to ...
Development of the dictionary and supporting software
International Tables for Crystallography (2006). Vol. G, Section 3.5.4, p. 143 [ doi:10.1107/97809553602060000737 ]
Development of the dictionary and supporting software 3.5.4. Development of the dictionary and supporting software The first implementation of the dictionary appeared in a version of the XD program package (Koritsanszky et al., 2003). Thus XD can read and write CIFs which include data items in the two categories described ...
International Tables for Crystallography (2006). Vol. G, Section 2.2.7.1.9.2, p. 27 [ doi:10.1107/97809553602060000728 ]
Maximum data-name, block-code and frame-code lengths 2.2.7.1.9.2. Maximum data-name, block-code and frame-code lengths (29) Data names may not exceed 75 characters in length. (30) Data-block codes and save-frame codes may not exceed 75 characters in length (and therefore data-block headers and save ...
[more results from section 2.2.7 in volume G]
Specification of the Crystallographic Information File (CIF)
International Tables for Crystallography (2006). Vol. G, ch. 2.2, pp. 20-36 [ doi:10.1107/97809553602060000728 ]
... Backus-Naur form. 2.2.1. Introduction S. R. Hall a* andJ. D. Westbrook b The term `Crystallographic Information File' (CIF) refers to ... approved by COMCIFS. 2.2.2. Terminology | | S. R. Hall a* andJ. D. Westbrook b A summary of the basic terminology used throughout ... this terminology is given as formal specifications in Section 2.2.7.1.2. (i) A CIF is a file conforming to the specification ...
Classification and use of electron density data
International Tables for Crystallography (2006). Vol. G, ch. 3.5, pp. 141-143 [ doi:10.1107/97809553602060000737 ]
... distribution, which includes the contribution of the nuclear charge (Spackman & Brown, 1994).] The advent of area detectors, more powerful laboratory ... Rev. (Second Series), 136, B864-B871. Kohn, W., Becke, A. D. & Parr, R. G. (1996). Density functional theory of electronic ... and molecules. Phys. Rep. 298, 2-79. Spackman, M. A. & Brown, A. S. (1994). Charge densities from X-ray ...
Core dictionary (coreCIF)
International Tables for Crystallography (2006). Vol. G, ch. 4.1, pp. 210-257 [ doi:10.1107/97809553602060000741 ]
... reflns_class_av_R_eq _diffrn_reflns_class_av_sgI/I _diffrn_reflns_class_av_uI/I _diffrn_reflns_class_code _diffrn_reflns_class_description _diffrn_reflns_class_d_res_high _diffrn_reflns_class_d_res_low _diffrn_ ...
Future developments
International Tables for Crystallography (2006). Vol. G, Section 3.8.4, p. 208 [ doi:10.1107/97809553602060000740 ]
Future developments 3.8.4. Future developments Version 1.0 of the symmetry CIF dictionary contains only the basic items needed to define the properties of the three-dimensional space groups. It is only the first step in the definition of a more comprehensive symmetry dictionary. Future versions will define items needed to describe ...
Arrangement of the dictionary
International Tables for Crystallography (2006). Vol. G, Section 3.8.3, pp. 207-208 [ doi:10.1107/97809553602060000740 ]
Arrangement of the dictionary 3.8.3. Arrangement of the dictionary The three categories in version 1.0 of the symmetry CIF dictionary all lie within the SPACE_GROUP category group and are classified among the category groups defining the structural model listed in Section 3.1.10 . (For convenience, in Chapters 3.2 and 3.4 ...
Dictionary design considerations
International Tables for Crystallography (2006). Vol. G, Section 3.8.2, pp. 206-207 [ doi:10.1107/97809553602060000740 ]
Dictionary design considerations 3.8.2. Dictionary design considerations In 1995, a working group was established to draw up a CIF symmetry dictionary. The group quickly encountered two problems. Firstly, scientists in different fields have different expectations of space-group theory and conflicting requirements for CIF definitions, and secondly the familiar presentation of ...
Introduction
International Tables for Crystallography (2006). Vol. G, Section 3.8.1, p. 206 [ doi:10.1107/97809553602060000740 ]
Introduction 3.8.1. Introduction Symmetry lies at the heart of crystallography. Volume A of International Tables for Crystallography (2005) (IT A) is among the most widely consulted crystallographic texts, since it defines the concepts underlying the theory of three-dimensional crystal symmetry and gives detailed descriptions of the 230 different space groups. ...
Classification and use of symmetry data
International Tables for Crystallography (2006). Vol. G, ch. 3.8, pp. 206-208 [ doi:10.1107/97809553602060000740 ]
Chapter 3.8. Classification and use of symmetry data The symmetry CIF dictionary (symCIF) is a small dictionary of data items that refine and extend the definition of symmetry beyond the pragmatic requirements of the core CIF dictionary. The aims are to reflect the current state of space-group theory and to ...
Development of the dictionary and supporting software
International Tables for Crystallography (2006). Vol. G, Section 3.5.4, p. 143 [ doi:10.1107/97809553602060000737 ]
Development of the dictionary and supporting software 3.5.4. Development of the dictionary and supporting software The first implementation of the dictionary appeared in a version of the XD program package (Koritsanszky et al., 2003). Thus XD can read and write CIFs which include data items in the two categories described ...
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