Abstract
An algorithm is proposed for determining the crystal structure of compounds. In the framework of this algorithm, X-ray powder diffraction patterns are compared using a new similarity index. Unlike the indices traditionally employed in X-ray powder diffraction analysis, the new similarity index can be applied even in the case of overlapping peaks and large differences in unit cell parameters. The capabilities of the proposed procedure are demonstrated by solving the crystal structures of a number of organic pigments (PY111, PR181, Me-PR170).
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W. J. F. David, K. Shankland, and N. Shankland, Chem. Commun., No. 8, 931 (1998).
H. Putz, J. C. Schön, and M. Jansen, J. Appl. Crystallogr. 32, 864 (1999).
F. C. Chan, J. Anwar, and R. Chernik, J. Appl. Crystallogr. 32, 436 (1999).
A. Altomare, M. C. Burla, M. Camalli, et al., J. Appl. Crystallogr. 32, 339 (1999).
G. L. Cascarano, L. Favia, and C. Giacovazzo, J. Appl. Crystallogr. 25, 310 (1992).
S. Habershon, K. D. M. Harris, and R. L. Johnston, J. Comput. Chem. 24, 1766 (2003).
K. Wagner, J. Hirschler, and E. Egert, Z. Kristallogr. 216, 565 (2001).
R. Shirley, Accuracy in Powder Diffraction (STOE, Darmstadt, 1980), p. 361.
J. P. M. Lommerse, W. D. S. Motherwell, H. L. Ammon, et al., Acta Crystallogr., Sect. B: Struct. Sci. 56, 697 (2000).
W. D. S. Motherwell, H. L. Ammon, A. Dzyabchenko, et al., Acta Crystallogr., Sect. B: Struct. Sci. 58, 647 (2002).
G. M. Dau, W. D. S. Motherwell, H. L. Ammon, et al., Acta Crystallogr., Sect. B: Struct. Sci. 61(5), 511 (2005).
H. R. Karfunkel, B. Rohde, F. J. J. Leusen, et al., J. Comput. Chem. 14, 1125 (1993).
Cerius2 (Version 3.8): Modeling Environment (Accelrys, San Diego, CA, 1998).
D. W. M. Hofmann and T. Lengauer, Acta Crystallogr., Sect. A: Fundam. Crystallogr. 53, 225 (1997).
D. W. M. Hofmann and L. N. Kuleshova, Kristallografiya 50(2), 372 (2005) [Crystallogr. Rep. 50 (2), 335 (2005)].
D. W. M. Hofmann and J. Apostolakis, J. Mol. Struct.: THEOCHEM 647, 17 (2003).
F. H. Allen and O. Kennard, Chem. Des. Autom. News 8, 31 (1993).
STOE Visual X POW Software Package (Version 2.29): Powder Software Manual (STOE & CIE, Darmstadt, Germany, 1994).
K. Yvon, W. Jeitschko, and E. Parth, J. Appl. Crystallogr. 10, 73 (1977).
W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Downhill Simplex Method in Multidimensions (Cambridge University Press, Cambridge, 1992), p. 402.
M. U. Schmidt, D. W. M. Hofmann, C. Buchbaum, and H. J. Metz, submitted to Angew. Chem.
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Original Russian Text © D.W.M. Hofmann, L.N. Kuleshova, 2006, published in Kristallografiya, 2006, Vol. 51, No. 3, pp. 452–460.
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Hofmann, D.W.M., Kuleshova, L.N. A method for automated determination of the crystal structures from X-ray powder diffraction data. Crystallogr. Rep. 51, 419–427 (2006). https://doi.org/10.1134/S1063774506030102
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DOI: https://doi.org/10.1134/S1063774506030102