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The use of spectroscopic data in the least-squares refinement of diffraction-obtained structure parameters. An example: K2C2O4.H2O (1982)

Eriksson, A. ; Hermansson, K. ; Lindgren, J. ; [et al.]

[S.l.] : International Union of Crystallography (IUCr)

Acta crystallographica 38 (1982), S. 138-142

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ISSN: 1600-5724

Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001

Topics: Chemistry and Pharmacology , Geosciences , Physics

Notes: A method is presented in which parameters obtained from vibrational spectroscopy are used in the least-squares refinement of positional and thermal parameters obtained from diffraction data. The method involves the calculation of those contributions to the temperature factors not well described by the second-rank tensor approximation conventionally used in crystal structure determinations. Expressions are given for the temperature-factor contributions from vibrational motion on an arc and from anharmonic linear motion. The method is applied to the water molecule in dipotassium oxalate monohydrate, 2K+.C2O-4.H2O. Refinements using vibrational data are compared with a conventional refinement; the latter are shown to give considerable systematic errors in the geometrical parameters for the water molecule.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1107/S0567739482000254

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