X-ray structure determination of Ru(TPP)(CO)(MeIm)·2CHCl3

✍ Scribed by Paul G. Jene; James A. Ibers

• Publisher: John Wiley and Sons
• Year: 2001
• Tongue: English
• Weight: 109 KB
• Volume: 05
• Category: Article
• ISSN: 1088-4246
• DOI: 10.1002/jpp.344

✦ Synopsis

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 P2~1~/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.