International
Tables for Crystallography Volume B Reciprocal space Edited by U. Shmueli © International Union of Crystallography 2006 |
International Tables for Crystallography (2006). Vol. B. ch. 1.4, p. 102
Section 1.4.3.2. Preparation of the structure-factor tables
U. Shmuelia
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The lists of the coordinates of the general equivalent positions, presented in IT A (1983), as well as in earlier editions of the Tables, are sufficient for the expansion of the summations in (1.4.2.19) and (1.4.2.20) and the simplification of the resulting expressions can be performed using straightforward algebra and trigonometry (see, e.g., IT I, 1952). As mentioned above, the preparation of the present structure-factor tables has been automated and its stages can be summarized as follows:
All the stages outlined above were carried out with suitably designed computer programs, written in numerically and symbolically oriented languages. A brief summary of the underlying algorithms is presented in Appendix 1.4.1. The computer-adapted space-group symbols used in these computations are described in Section A1.4.2.2 and presented in Table A1.4.2.1.
References
International Tables for Crystallography (1983). Vol. A. Space-group symmetry, edited by Th. Hahn. Dordrecht: Reidel. (Present distributor Kluwer Academic Publishers, Dordrecht.)Google ScholarInternational Tables for X-ray Crystallography (1952). Vol. I. Symmetry groups, edited by N. F. M. Henry & K. Lonsdale. Birmingham: Kynoch Press.Google Scholar
Shmueli, U. (1984). Space-group algorithms. I. The space group and its symmetry elements. Acta Cryst. A40, 559–567.Google Scholar