Preparation and crystal structure of the trans(O5) isomer of magnesium(ethylenediamine-N,N,N'-triacetato-N'-3-propionato)cuprate(II) octahydrate, Mg[Cu(ed3ap)]·8H2O. Stereochemistry of octahedral Cu(II)-EDTA-type complexes in relation to the structure of the ligand

Article abstract of DOI:10.1246/bcsj.73.2283

The hexadentate complex trans(O⁵)-Mg[Cu(ed3ap)]·8H₂O (1) (ed3ap=ethylenediamine-N,N,N'-triacetate-N'-3-propionate (4-) ion) has been prepared and its structure established by X-ray crystallography. The complex crystallizes in space group Pna2₁ of the orthorhombic crystal system. The structure converged to R = 0.076 for 2213 observed reflections. The Cu(II) ion is surrounded by two nitrogen and four oxygen atoms of the ligand, making an elongated rhombic octahedron (tetragonality, T = 0.859). The conformations of the chelate rings of the complex anion were found to be an envelope (or twist) for the five-membered rings and a distorted skew-boat (half-chair) for the G2 β-alaninate ring. The extremely large total deviation observed for the R2 ring (- 11°) is not common for axially coordinated glycinates in M-edta-type complexes. A comparison of the structures of octahedral Cu(II)-edta-type complexes shows an expected variation in their stereochemistry, depending on the structure of the ligand and the geometry of the complex. Data for the electronic absorption and reflectance spectra are also reported.