addenda and errata\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206

Structure predictions allowing more than one molecule in the asymmetric unit. Erratum

aDepartment of Crystal and Structural Chemistry, Bijvoet Center for Biomolecular Research, Utrecht University, Padualaan 8, 3584 CH Utrecht, The Netherlands
*Correspondence e-mail: vaneyck@chem.uu.nl

(Received 16 June 2000; accepted 16 June 2000)

In the paper by van Eijck & Kroon (2000[Eijck, B. P. van & Kroon, J. (2000). Acta Cryst. B56, 535-542.]) the fifth and sixth sentences in the third paragraph of §2.1 are incorrect. The correct paragraph is here reprinted in full. Table 6 also contains errors and thus is also reprinted below.

In our procedure the space-group symmetry and the number of independent molecules, G, are chosen in advance. A Cartesian axes system (x, y, z) is used, where the crystallographic a axis coincides with the x axis and the b axis is positioned in the x,y plane. To create a trial structure the components ax, by and cz are given random values between 4 and 25 Å. For an orthorhombic space group this is sufficient; higher symmetry has not been implemented. In monoclinic space groups the variation of the cell angle [\beta] is allowed by assigning a random value (between 0 and ax) to cx. In triclinic space groups bx is similarly chosen between 0 and ax, and cy takes a random value between 0 and by. So for these three crystal systems the number of lattice parameters to be determined is 3, 4 and 6, respectively.

References

First citationEijck, B. P. van & Kroon, J. (2000). Acta Cryst. B56, 535–542.  Web of Science CrossRef IUCr Journals Google Scholar

© International Union of Crystallography. Prior permission is not required to reproduce short quotations, tables and figures from this article, provided the original authors and source are cited. For more information, click here.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
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