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Analysis of atomic displacement parameters and molecular motion in crystals. Part 2. X-ray crystal structure of K2Ru(SO4)2 * 6H2O at 160 K and 295 K

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Abstract

Atomic displacement parameters determined from a single-crystal X-ray-diffraction study on K2Ru(SO4)2 * 6H2O are analyzed in the molecular mean field approximation. The motion of SO2 2− can be described with a rigid-body model, whereas for [Ru(H2O)6]2+ internal stretching motion and coupling between stretching motion and overall translation are found to be necessary for explaining the observed atomic displacement parameters. Frequencies and force constants of internal motion are not significantly affected by such couplings. K2Ru(SO4)2 * 6H2O crystallizes in the monoclinic space groupP21/c (No. 14), witha = 6.1211(7)Å,b = 12.226(2) Å,c = 8.916(2)Å,β = 105.11(1)°,Z = 2 at 160 K anda = 6.1402(7)Å,b = 12.274(2)Å,c = 8.957(1)Å,β = 105.25(1)°,Z = 2 at 295 K. The structure was refined to a finalR(F) of 0.017 at 160 K and of 0.019 at 295 K for 1438 and 1299 observed reflections withF 0 > 6σ(F0) and sin θ/λ > 0.617 Å1−.

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References

  1. 1.

    Bernhard, P.; Ludi, A.Inorg. Chem. 1984,23, 870.

  2. 2.

    Bernhard, P.; Bürgi, H.-B.; Hauser, J.; Lehmann, H.; Ludi, A.Inorg. Chem. 1982,21, 3936.

  3. 3.

    North, A. C. T.; Phillips, D. C.; Scott Mathews, F.Acta Crystallogr. 1968,A24, 351.

  4. 4.

    Sheldrick, G. M.Shelx76 User's Manual; University of Cambridge: Cambridge, 1976.

  5. 5.

    Hofmann, W. Z.Kristallogr. 1931,78, 279.

  6. 6.

    Montgomery, H.; Chastain, R. V.; Natt, J. J.; Witkowska, A. M.; Lingafelter, E. C.Acta Crystallogr. 1967,22, 775 and references therein.

  7. 7.

    Maslen, E. N.; Ridout, S. C.; Watson, K.J. Acta Crystallogr. 1988,B44, 96.

  8. 8.

    Johnson, C. K. ORTEP II; Report ORNL-5138, Oak Ridge National Laboratory, Tennessee, 1976.

  9. 9.

    Hummel, W.; Hauser, J.; Bürgi, H.-B.J. Mol. Graphics 1990,8, 214.

  10. 10.

    Hummel, W.; Raselli, A.; Bürgi, H.-B.Acta Crystallogr. 1990,B46, 683.

  11. 11.

    Schomaker, V.; Trueblood, K. N.Acta Crystallogr. 1968,B24, 63.

  12. 12.

    Hirshfeld, F. L.Acta Crystallogr. 1976,A32, 239.

  13. 13.

    Rosenfield, R. E.; Trueblood, K. N.; Dunitz, J. D.Acta Crystallogr. 1978,A34, 828.

  14. 14.

    Cyvin, S.J. Molecular Vibrations and Mean Square Amplitudes; Elsevier: Amsterdam, 1968.

  15. 15.

    Bürgi, H.-B.Acta Crystallogr. 1989,B45, 383.

  16. 16.

    Nakamoto, K.Infrared Spectra of Inorganic and Coordination Compounds; Wiley: New York, 1970.

  17. 17.

    Wilson, E. B., Jr.; Decius, J. C.; Cross, P. C.Molecular Vibrations; McGraw-Hill, New York, 1955.

  18. 18.

    Hedberg, L.; Iijima, T.; Hedberg, K.J. Chem. Phys. 1979,70, 3224; Hedberg, L.Seventh Austin Symposium on Gas-Phase Molecular Structure, Abstracts, Austin, TX,1978, 49.

  19. 19.

    Higgs, P. W.Acta Crystallogr. 1955,8, 99.

  20. 20.

    See Ref. 1 and references cited therein.

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Correspondence to Hans -Beat Bürgi.

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Bürgi, H.-., Raselli, A. Analysis of atomic displacement parameters and molecular motion in crystals. Part 2. X-ray crystal structure of K2Ru(SO4)2 * 6H2O at 160 K and 295 K. Struct Chem 4, 23–31 (1993). https://doi.org/10.1007/BF00672096

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Key words

  • Atomic displacement
  • molecular motion
  • vibrational analysis
  • crystal structure