title: A mixed-valence iron complex of the antitumour drug 6-mercaptopurine: tris(6-mercaptopurine)iron(II) tetrachloroferrate(III) chloride.
abstract: Single crystals of the title complex, tris(1, 6-dihydro-9H-purine-6-thione-N(7),S)iron(II) tetrachloroferrate(III) chloride, [Fe(C(5)H(4)N(4)S)(3)][FeCl(4)]Cl, were grown on the surface of solid 6-mercaptopurine monohydrate pellets in a solution of iron(III) chloride. The solution of the hexagonal structure required the application of twin refinement techniques. All the component ions lie on threefold rotation axes. The complex contains distorted octahedral [Fe(C(5)H(4)N(4)S)(3)](2+) cations with three N7/S6-chelating neutral 6-mercaptopurine ligands, tetrahedral [FeCl(4)](-) anions with a mean Fe-Cl distance of 2.189 (1) A, and free chloride ions.
authors.affiliation: Institute of Inorganic Chemistry, University of Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland. schmalle@aci. unizh.ch
authors.forename: H W
authors.initials: HW
authors.lastname: Schmalle
authors.forename: E
authors.initials: E
authors.lastname: Gyr
authors.forename: E
authors.initials: E
authors.lastname: Dubler
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry*; D018360:Crystallography, X-Ray; D005296:Ferrous Compounds / Q000737:chemistry*; D007501:Iron / Q000737:chemistry*; D015122:Mercaptopurine / Q000031:analogs & derivatives* / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation
chemical_list: D000970:Antineoplastic Agents; D005296:Ferrous Compounds; C413868:tris(6-mercaptopurine)iron(II); D007501:Iron; D015122:Mercaptopurine