X-ray Diffraction and DFT Structures of the Pentacyanocarbonylferrate(3-) Ion

D. B. SORIA; O. E. PIRO; E. L. VARETTI; P. J. AYMONINO

JOURNAL OF CHEMICAL CRYSTALLOGRAPHY

Springer

Año: 2001 vol. 31 p. 471 - 477

1074-1542

Recently (Soria, D.B.; Aymonino, P.J. Spectrochim. Acta 1999, A55, 1243), we reported improved 13C NMR and IR and Raman spectra, as well as the TGA-DTA behavior of Na3[Fe(CN)5CO].2H2O. We now report for the first time the structure of the anion obtained by x-ray diffraction (XRD) measurements performed with single crystals of the mixed Na16{[Fe(CN)5CO]4[Fe(CN)6]}.32H2O salt which crystallizes in the tetragonal I4/m space group, with a = 16.308(2), c = 15.418(2) A , and Z = 2. The theoretical structure and the wave numbers corresponding to the normal modes of vibration of the [Fe(CN)5CO]3- (carbonylprusside) anion were calculated with DFT methods and compared with experimental results.