The use of spectroscopic data in the least-squares refinement of diffraction-obtained structure parameters. An example: K 2C 2O 4.H 2O
1982 (English)In: Acta Crystallogr. A, Cryst. Phys. Diffr. Theor. Gen. Crystallogr. (Denmark), ISSN 0567-7394, Vol. A38, 138-142 p.Article in journal (Refereed) Published
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 +.C 2O 4-.H 2O. 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.
Place, publisher, year, edition, pages
1982. Vol. A38, 138-142 p.
Experimental/ crystal atomic structure of organic compounds, organic compounds, potassium compounds/ positional parameters, water molecules, vibrational motion, spectroscopic data, least-squares refinement, diffraction-obtained structure parameters, K 2C 2O 4.H 2O, vibrational spectroscopy, thermal parameters, diffraction data, anharmonic linear motion, dipotassium oxalate monohydrate/ A6165 Crystal structure of specific organic compounds
IdentifiersURN: urn:nbn:se:uu:diva-228747ISI: 1843047OAI: oai:DiVA.org:uu-228747DiVA: diva2:734789