An assessment of the cis-influence in coenzyme B12 Models. The structure of the mixed schiff-base/oxime complex: Aquo(3,9-dimethyl-2,10-diethyl-1,4,8,1 1-tetra-azaundeca-1,3,8,10-tetraen-11-ol-1-olato)(methyl)cobalt(III)hexafluorophosphate |
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Authors: | Luigi G Marzilli Nevenka Bresciani-Pahor Lucio Randaccio Ennio Zangrando Richard G Finke Stanley A Myers |
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Institution: | Department of Chemistry, Emory University, Atlanta, Ga. 30322, U.S.A.;Dipartimento di Science Chimiche, Università di Trieste, 34127 Trieste, Italy;Department of Chemistry, University of Oregon, Eugene, Oreg. 97403, U.S.A. |
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Abstract: | The title compound is the first accurately determined structure in the general class of ‘Costa’ B12 models. The data permit comparisons of structural results to other relevant B12 models and the construction of a cis effect series.Crystal Data: C14H20CoF6N4O3P, M = 504.4, monoclinic, space group P21/c, a = 14.316(3), b = 6.819(1), c = 22.741(5) Å and β = 99.91(2)°, V = 2186.9 Å3, Dm = 1.52, Z = 4, Dc = 1.53 g cm?3, μ(MoKα) = 9.2 cm?1, λ(MoKα) = 0.7107 Å. Unit cell parameters were refined and intensity data collected on a CAD4 computer-controlled diffractometer, using graphite-monochromated MoKα radiation. A total of 5803 reflections were collected and corrected for Lorentz-polarization factor, 2802 independent reflections with I > 3σ(I) being used in the subsequent calculations.The CoO bond length to the axial water is 2.102- (3) Å. This value places the Costa model structural cis influence as being comparatively close to corrin based systems, somewhat greater than cobaloximes and definitely lower than Schiff-base complexes. |
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Keywords: | Authors to whom correspondence should be addressed |
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