136115-67-8

Basic information

• Product Name: (C₅H₅)Mo(CO)2{P(C₆H₄CH₃)2}Ir(C₆H₄CH₃){P(C₆H₄CH₃)3}(CO)2
• CAS NO: 136115-67-8
• Molecular Weight: 1074.04
• Mol File: 136115-67-8.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: (C₅H₅)Mo(CO)2{P(C₆H₄CH₃)2}Ir(C₆H₄CH₃){P(C₆H₄CH₃)3}(CO)2(CAS DataBase Reference)
• NIST Chemistry Reference: (C₅H₅)Mo(CO)2{P(C₆H₄CH₃)2}Ir(C₆H₄CH₃){P(C₆H₄CH₃)3}(CO)2(136115-67-8)
• EPA Substance Registry System: (C₅H₅)Mo(CO)2{P(C₆H₄CH₃)2}Ir(C₆H₄CH₃){P(C₆H₄CH₃)3}(CO)2(136115-67-8)

Safety Data

• Hazardous Substances Data: 136115-67-8(Hazardous Substances Data)

Upstream product

• 12176-06-6 hydrido(tricarbonyl)(cyclopentadienyl)molybdenum 

Downstream Products

• 136115-70-3 (C₅H₅)(CO)2(H)Mo{P(C₆H₄CH₃)2}Ir(H)2(CO){P(C₆H₄CH₃)3} 
• 136115-69-0 (C₅H₅)(CO)2Mo{P(C₆H₄CH₃)2}Ir(H)(CO)2{P(C₆H₄CH₃)3} 

Relevant articles and documents

Formation of a heterobimetallic compound by reductive elimination of CH4 and oxidative cleavage of an aryl-phosphorus bond in reaction of trans-MeIr(CO)[P(p-tolyl)3]2 with HMoCp(CO)3: Crystal and molecular structures of CpMo(CO)2[μ-P(p-tolyl)2]Ir(p-tolyl)[P(p-tolyl) 3](CO)2 ...

Full title: Formation of a heterobimetallic compound by reductive elimination of CH4 and oxidative cleavage of an aryl-phosphorus bond in reaction of trans-MeIr(CO)[P(p-tolyl)3]2 with HMoCp(CO)3: Crystal and molecular structures of CpMo(CO)2[μ-P(p-tolyl)2]Ir(p-tolyl)[P(p-tolyl) 3](CO)2(Mo-Ir) and CpMo(CO)2[μ-P(p-tolyl)2]Ir(H)[P(p-tolyl) 3](CO)2(Mo-Ir). Reaction of HMoCp(CO)3 with trans-MeIr(CO)[P(p-tolyl)3]2 results in quantitative elimination of CH4 and formation of a heterobimetallic complex, Cp(CO)2Mo[μ-P(p-tolyl)2]Ir(p-tolyl)[P(p-tolyl) 3](CO)2, by activation of the phosphorus-carbon bond. This complex has been fully characterized, including by X-ray crystallography. Cp(CO)2Mo[μ-P(p-tolyl)2]Ir(p-tolyl)[P(p-tolyl) 3](CO)2(Mo-Ir) crystallizes in the centrosymmetric monoclinic space group P21/n (No. 14) with a = 13.108 (5) A?, b = 11.892 (5) A?, c = 30.165 (11) A?, β = 102.52 (3)°, V = 4590 (3) A?3, and Z = 4. Diffraction data (Mo Kα, 2θ = 5-45°) were collected with a Siemens R3m/V diffractometer and the structure was refined to R = 7.68% and Rw = 6.05% for all 6023 reflections (R = 3.62%, Rw = 4.63% for those 3586 reflections with Fo > 6.0σ(Fo)). The molecule contains a molybdenum-iridium bond (Mo-Ir = 2.976 (2) A?), which is bridged by a μ-P(p-tolyl)2 ligand (Mo-P = 2.412 (3) and Ir-P = 2.376 (3) A?). The molybdenum atom is bonded to an η5-C5H5 ligand (Mo-C = 2.306 (11)-2.377 (11) A?) and two terminal carbonyl ligands (Mo-CO = 1.937 (10)-1.942 (15) A?); the iridium atom is bonded to mutually trans carbonyl ligands (Ir-CO = 1.899 (14)-1.907 (12) A?) and mutually cis P(p-tolyl)3 and σ-(p-tolyl) ligands (Ir-P = 2.355 (3) and Ir-C(ipso) = 2.168 (10) A?). The heterobimetallic complex is surprisingly unreactive to CO, CH3I, and PhO≡CPh; however, reaction with H2 causes elimination of toluene and formation of a trihydride and a monohydride. Both have been separated and fully characterized. These hydrides are fluxional at room temperature and appear to be reactive. The monohydride, CpMo(CO)2[μ-P(p-tolyl)2]Ir(H)[P(p-tolyl) 3](CO)2(Mo-Ir), crystallizes in the centrosymmetric orthorhombic space group Pbca (No. 61) with a = 12.934 (2) A?, b = 23.890 (3) A?, c = 26.615 (3) A?, V = 8224 (2) A?3, and Z = 4. The structure was refined to R = 8.18% and Rw = 6.56% for all 5390 reflections (R = 3.41%, Rw = 3.59% for those 2861 reflections with Fo > 6.0σ(Fo)). This molecule has Mo(1)-Ir(1) = 2.957 (1) A? and a bridging μ-P(p-tolyl)2 ligand associated with Mo-P = 2.391 (3) and Ir-P = 2.334 (3) A?. The molybdenum atom is bonded to an η5-C5H5 ligand (Mo-C = 2.283 (14)-2.383 (15) A?) and two terminal carbonyl ligands (Mo-CO = 1.940 (13)-1.953 (14) A?); the iridium atom is now bonded to mutually cis carbonyl ligands (Ir-CO = 1.899 (13)-1.912 (15) A?) and mutually cis P(p-tolyl)3 and hydride ligands (Ir-P = 2.333 (3) A? and Ir-H = 1.67 (9) A?).