Crystal and Molecular Structure of a Nickel(II) Iodide Complex of a Macrocyclic Tetradentate Ligand

Roger A. Lalancette, Dominic J. Macchia, William F. Furey

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The crystal structure of Ni(C20H22N2O4)I2 has been determined by single-crystal x-ray diffraction using automatic diffractometer methods to collect three-dimensional data. The structure was solved using the Patterson heavy-atom technique and Fourier difference electron density maps and was refined by full-matrix least-squares methods to a conventional residual RF = 0.038 and a weighted residual RW= 0.046 based on 2686 reflections with Iobsd ≥ 3σ(I). The compound crystallizes in the orthorhombic space group Pnalx with cell dimensions of a = 20.931 (8) Å, b = 14.221 (3) Å, c = 7.478 (1) Å, and V = 2226 (1) Å3. The density calculated assuming Z = 4 is 1.99 g cm-3 as compared with a measured density of 2.00 g cm-3. The structure consists of discrete molecules; the two iodine atoms lie in cis-coordination sites, the two oxygen atoms lie trans to one another, and the two nitrogens lie cis to one another in the inner coordination sphere. The Ni-I bond distances of 2.711 (1) and 2.757(1) Å are consistent with the calculated sum of the covalent radii for octahedral Ni(II) complexes.

Original languageEnglish (US)
Pages (from-to)548-551
Number of pages4
JournalInorganic Chemistry
Issue number3
StatePublished - Mar 1 1976

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry


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