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A method of template synthesis yielded the following complexes of iron(IV) and 2,4-pentanedione bis(S-alkylisothiosemicarbazone) (H2R2L): [Fe(R2L)I], R = CH3 (1), C2Hs (2), /7-C3H7 (3), and «-C4H9 (4). The X-ray analysis of 2 showed the crystal belongs to the triclinic system, space group P\, with a = 8.622 (1) A, b = 8.764 (1) A, c = 13.058 (1) A, a = 73.38 (1)°, ß = 85.87 (1)°, = 68.96 (1)°, dak = 1.805 g cnr3, Z = 2, and molecular formula CnHi9FeIN6S2. The structure was solved by direct method using shelxs-86 and refined anisotropically by the least-squares method, employing 2137 unique reflections with / > 3 (1). The hydrogen atoms were located and refined by isotropic approximation. The final R was 0.022. Compound 2 has a square-pyramidal structure with the quadridentate ligand (R2L)3~i n the plane of the central ion (deviation from the pyramid base plane 0.389 A) and Iin the apical position. The results from magnetic measurements and Mdssbauer spectra for 1-4 indicate the S = 1 state for the central ion. The complexes were also characterized by mass spectrometry.

+ ions (R = H, Me), which are abundant in the mass spectra of many types of coordination compounds, were studied by the MNDO method. In all cases the most stable isomers correspond to the zinc ion coordinated with the nitrogen(s) of the nitrile ligand. For IZn(NCR),J +, the N-Zn-N angles are -108'.

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