title: Structure of aqua-hexakis(mu 2-benzoato)-bis(methanol)-mu 3-oxo-triiron(III) benzoate ethanol methanol solvate.
abstract: [Fe3(O)(C7H5O2)6(CH3OH)2(H2O)]-[C7H5O2]-C2H5OH-CH3OH (1/1/1), Mr = 1191.56, triclinic, P1-, a = 11.591 (3), b = 13.308 (2), c = 20.154 (3) A, alpha = 96.910 (12), beta = 96.95 (2), gamma = 114.10 (2) degrees, V = 2767.1 (9) A3, Z = 2, Dx = 1.43 g cm-3, mu = 8.471 cm-1, Mo K alpha radiation, lambda = 0.7107 A, F(000) = 1234, T = 198 K, R = 0.0522 for 6252 reflections [Fo greater than or equal to 4 sigma (Fo)]. The complex has nearly D3h symmetry with two coordinated CH3OH molecules and one coordinated H2O molecule. The coordination around the Fe atoms is essentially octahedral. Each Fe atom lies slightly out of the plane of the O atoms of the bridging benzoates and is directed towards the mu 3-O atom. The average Fe--O distances are 1.907 (2) A for the mu 3-O atom and 2.010 (1) A for the benzoate O atoms.
authors.affiliation: Department of Chemistry and Biochemistry, University of Texas, Austin 78712.
authors.forename: V M
authors.initials: VM
authors.lastname: Lynch
authors.forename: J W
authors.initials: JW
authors.lastname: Sibert
authors.forename: J L
authors.initials: JL
authors.lastname: Sessler
authors.forename: B E
authors.initials: BE
authors.lastname: Davis
mesh_terms: D001565:Benzoates / Q000737:chemistry*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003460:Crystallization; D007501:Iron; D000432:Methanol / Q000031:analogs & derivatives* / Q000737:chemistry; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry*; D014961:X-Ray Diffraction
chemical_list: D001565:Benzoates; D009942:Organometallic Compounds; D012997:Solvents; D007501:Iron; D000432:Methanol