Collect. Czech. Chem. Commun. 1987, 52, 949-956

The crystal and molecular structure of cobalt(III) sym-fac-N-(2-aminoethyl)-1,3-diaminopropane-(S)-aspartate perchlorate, sym-fac-[Co-(aepn)(S)-Asp]ClO4

Bohumil Kratochvíla, Jan Ondráčekb, Jana Ondráčkovác, Jiřina Soldánovád, František Jursíkc and Bohumil Hájekc

a Department of Mineralogy
b Computer Centre
c Department of Inorganic Chemistry, Prague Institute of Chemical Technology, 166 28 Prague 6
d Department of Analytical Chemistry, Pharmaceutical Faculty, Komenský University, 832 32 Bratislava


The crystal and molecular structure of sym-fac-[Co-(aepn) (S)-Asp]ClO4 was solved by the heavy atom method. The positions of the nonhydrogen atoms and their anisotropic temperature factors were refined. On the basis of 1 514 observed reflection intensities, a final reliability factor value of R = 0.096 was obtained (wR = 0.101). The substance crystallizes in the orthorhombic system in the P212121 space group. The elementary cell contains four formula units and has dimensions of a = 704.0(6), b = 939.4(7), c = 2 369(2) pm. The secondary nitrogen atom of the triamine has S confuguration. The five-membered ring has the λ conformation and the six-membered ring the flattened chair conformation. Selected structural parameters indicate that facial coordination of N-2-aminoethyl-1,3-diaminopropane leads to decreased strain in the coordinated, slightly deformed octahedron than meridional coordination and also that the chelate rings of the triamine are conformationally dependent. The bond lengths and angles of the part formed by (S)-aspartic acid agree with the corresponding values in [Co-((S)-Asp)2]-.