Abstract

The crystal structure of (carbonyl)(1-methylimidazole)(5,10,15,20-tetraphenylporphyrinato)ruthenium(II)·2chloroform, Ru ( TPP )( CO )( MeIm )·2 CHCl 3, an R-state model of the hemoglobin active site, has been determined. The material crystallizes in space group P21/c of the monoclinic system with four formula units in a cell of dimensions a = 12.733(2) Å, b = 14.535(2) Å, c = 24.921(2) Å, β = 91.15(1) ° at T = 110 K . The structure has been refined to R(F) = 0.038 for 588 variables and 7458 data. The Ru – C ( O ) distance is 1.835(3) Å and the Ru – N ( imidazole ) distance is 2.163(2) Å. This is the third reported crystal structure of a solvated Ru ( TPP )( CO )( MeIm ) compound. It differs from the other two in a larger displacement of 0.079(1) Å of the Ru atom from the mean porphyrin plane toward the CO ligand, a shorter Ru – N ( imidazole ) bond, a smaller average deviation, 0.06 Å, of atoms from the porphyrin plane, and the absence of a small ≤60 ° dihedral angle between the porphyrin plane and phenyl rings.

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