Acta Crystallographica Section B

Structural Science

Volume 65, Part 4 (August 2009)

research papers

Acta Cryst. (2009). B65, 467-473 [ doi:10.1107/S0108768109021090 ]

Inverse bilayer structure of mononuclear Co^II and Ni^II complexes of the type M(H₂O)₃(SO₄)(4-CNpy)₂

B. K. Das, S. J. Bora, M. K. Bhattacharyya and R. K. Barman

Abstract: Two new metal compounds of the formula [M(H₂O)₃(SO₄)(4-CNpy)₂]·H₂O [M = Ni (1) and Co (2), 4-CNpy = 4-cyanopyridine] have been prepared and studied by X-ray diffraction. In both of these compounds the 4-CNpy ligands are coordinated via pyridyl-N atoms to the metal ions in a cis fashion. The neutral complexes along with the uncoordinated H₂O molecules are glued together preferentially into inverse bilayers by non-covalent interactions, including unique interlayer [pi] - [pi] interactions between antiparallel nitrile groups. Hartree-Fock and density-functional theory (DFT) calculations indicate that the [pi] - [pi] interactions are energetically significant. The unit-cell similarity index ( [Pi] ) of 0.0046 for the compounds suggests their isostructurality, which is also supported by their X-ray powder diffraction patterns that can be almost superimposed.

Keywords: inverse bilayers; X-ray powder diffraction; hydrogen bonds.


	PDF file (710.3 kbytes) [ doi:10.1107/S0108768109021090/zb5003sup4.pdf ] ORTEP drawings, powder patterns, IR spectra and packing diagram

	PDF file (1243.6 kbytes) [ doi:10.1107/S0108768109021090/zb5003sup5.pdf ] Extra figures including IR spectra, powder patterns

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