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. Author manuscript; available in PMC: 2012 Jul 13.
Published in final edited form as: J Am Chem Soc. 2011 Jun 17;133(27):10568–10581. doi: 10.1021/ja2021312

Figure 13.

Figure 13

Stick figure representation of the X-ray crystal structure of [Fe2(μ-O)(PIM)(ArTolCO2)2] (6, A) and [Fe2(μ-OH)2(PIM)(ArTolCO2)2] (7, B). The two complexes occur in a single crystal and differ only in their (μ-oxo)diiron(III) and di(μ-hydroxo)diiron(III) cores, respectively. The ratio of 6:7 was determined to be 76:24 and is similar in two other independently prepared crystals. Solvent molecules and hydrogen atoms are omitted for clarity. Color scheme: iron, orange; carbon, gray; nitrogen, blue; oxygen, red; sulfur, yellow. Selected bond distances (Å) and angles (Deg): Fe(1)–Fe(2) = 3.436(1); Fe(1)–O(1) = 1.880(4); Fe(1)– N(1) = 2.103(5); Fe(1)–O(6) = 1.745(5); Fe(1)–O(7) = 2.086(4); Fe(1)–O(8) = 2.133(4); Fe(1)– O(100) = 2.12(2); Fe(1)–O(101) = 2.09(2); Fe(2)–O(2) = 1.896(4); Fe(2)–N(2) = 2.122(5); Fe(2)–O(6) = 1.751(5); Fe(2)–O(9A) = 2.05(2); Fe(2)–O(10A) = 2.03(2); Fe(2)–O(100) = 2.10(2); Fe(2)–O(101) = 2.08(2); O(1)–Fe(1)–N(1) = 87.1(2); O(2)–Fe(2)–N(2) = 87.9(2); Fe(1)–O(6)–Fe(2) = 158.8(3); Fe(1)–O(100)–Fe(2) = 109.0(9); Fe(1)–O(101)–Fe(2) = 111.0(1). A thermal ellipsoid ortep diagram of 6/7 is provided in Figure S18.