The deformation electron-density (dynamic Fourier) maps and the anharmonicity of atomic displacements in © 1995 International Union of Crystallography Printed in Great Britain -all fights reserved strontium titanate, SrTiO 3 (Gram-Charlier model), were studied by high-precision single-crystal X-ray diffraction analysis at 145(1) and 296(2)K. Space group Pm3m, cubic, 2(MoKa)=0.71069A, Z=I, F(000)=84,

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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.

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