Some symmetry aspects of layered-clathrate structures formed by Ni (NCS)2 (4-methylpuridine)4 |
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Authors: | Janusz Lipkowski Lech Gluzinski Kinga Suwinska Giovanni D Andreetti |
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Institution: | (1) Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01 224 Warszawa, Poland;(2) Centro di Studio per la Strutturistica Diffrattometrica del C.N.R., via M. d'Azeglio 85, 43 100 Parma, Italy |
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Abstract: | The crystal structures of layered clathrate inclusion compounds of Ni(CNS)2 (4-methylpyridine)4 with 1-bromonaphthalene (I) and azulene (II) were analyzed by x-ray single-crystal diffractometry crystal data: I–C46H42N6S2Br2Ni; a=11.88(1), b=11.82(1), c=32.79(3), =102.0(1), Z=4, P21/c; II–C46H44N6S2Ni; a=11.51(2), b=11.64(1), c=32.98(2), =103.4, Z=4, P21/n]. Disordering of guest molecules in I is concluded, based on x-ray study, and positions of the guest (each of the two symmetry independent molecules disordered over two orientations) have been refined. In II disoder of guest-azulene is also observed but only one from the two symmetrically independent guest molecules could be located from the x-ray data. The empirical force field calculations were performed for I and II. The results were used for location of the second azulene molecule and for discussion of the disorder mole (short or long-range). |
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