title: Synthetic, X-ray Structure, Electron Paramagnetic Resonance, and Magnetic Studies of the Manganese(II) Complex of 1-Thia-4,7-diazacyclononane ([9]aneN(2)S).
abstract: Reaction of manganese(II) perchlorate hexahydrate with a methanol solution of 1-thia-4,7-diazacyclononane ([9]aneN(2)S) resulted in the isolation of the manganese(II) complex [Mn([9]aneN(2)S)(2)](ClO(4))(2). The X-ray structure of this complex is reported: crystal system orthorhombic, space group Pbam, No. 55, a = 7.937(2) Å,b = 8.811(2) Å, c = 15.531(3) Å, Z = 2, R = 0.0579. The complex is high spin (S = (5)/(2)) with an effective magnetic moment (&mgr;(eff)) 5.82 &mgr;(B) at 298 K and 5.65 &mgr;(B) at 4.2 K. Computer simulation of the Q-band EPR spectrum of [Mn([9]aneN(2)S)(2)](ClO(4))(2) yields g = 1.99 +/- 0.01, |D| = 0.19 +/- 0.005 cm(-)(1), and E/D = 0.04 +/- 0.02. For the analogous hexaamine complex [Mn([9]aneN(3))(2)](ClO(4))(2) ([9]aneN(3) = 1,4,7-triazacyclononane) analysis of the EPR spectra produced the following values: g = 1.98 +/- 0.01, |D| = 0.09 +/- 0.003 cm(-)(1), and E/D = 0.1 +/- 0.01. The spin Hamiltonian parameters for [Mn([9]aneN(2)S)(2)](ClO(4))(2) derived from the EPR spectra produced a good fit to the magnetic susceptibility data.
authors.affiliation: Department of Chemistry and Centre for Magnetic Resonance, The University of Queensland, Brisbane, QLD 4072, Australia, The School of Chemistry, The University of Sydney, Sydney, NSW 2006, Australia, and Chemistry Department, Monash University, Clayton, Victoria 3168, Australia.
authors.forename: Lawrence R.
authors.initials: LR
authors.lastname: Gahan
authors.forename: Vincent A.
authors.initials: VA
authors.lastname: Grillo
authors.forename: Trevor W.
authors.initials: TW
authors.lastname: Hambley
authors.forename: Graeme R.
authors.initials: GR
authors.lastname: Hanson
authors.forename: Clifford J.
authors.initials: CJ
authors.lastname: Hawkins
authors.forename: Emma M.
authors.initials: EM
authors.lastname: Proudfoot
authors.forename: Boujemaa
authors.initials: B
authors.lastname: Moubaraki
authors.forename: Keith S.
authors.initials: KS
authors.lastname: Murray
authors.forename: Deming
authors.initials: D
authors.lastname: Wang