addenda and errata
Structure predictions allowing more than one molecule in the
ErratumaDepartment 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
In the paper by van Eijck & Kroon (2000) 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.
Keywords: Structure prediction; Asymmetric unit.
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 this is sufficient; higher symmetry has not been implemented. In monoclinic space groups the variation of the cell angle 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
Eijck, B. P. van & Kroon, J. (2000). Acta Cryst. B56, 535–542. Web of Science CrossRef IUCr Journals Google Scholar
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