Abstract
In crystals of complicated organic substances of all atoms having approximately the same weights most of the atoms overlap in projections and therefore it is impossible to verify the correctness of a proposed model of structure and to improve it by Fourier projections. As the three-dimensional Fourier syntheses are rather time-consuming, two-dimensional least squares refinement of coordinates and individual temperature factors is used.
The described method is appropriate for selecting the best model of crystal structure from several which come into consideration.
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References
Cruickshanck D. W. J. et al.: Computing Methods and the Phase Problem in X-ray Crystal Analysis. (Proceedings of the Conference held in Glasgow 1960.) Pergamon Press, New York 1961, 34.
Očenášková D.: Čs. čas. fys.A 17 (1967), 280.
Tichý K.: Acta cryst.20 (1966), 865.
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The author wishes to thank Dr. B. Sedláček for his continuous interest, Dr. D. Očenášková for kindly supplying her least squares program and D. Kotíková for careful preparation of the drawings.
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Tichý, K. A method for seeking an appropriate model of complicated organic crystal structure based on two-dimensional least squares refinement. Czech J Phys 18, 345–353 (1968). https://doi.org/10.1007/BF01689835
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DOI: https://doi.org/10.1007/BF01689835