Porphyrins and Large Metal Ions. Crystal and Molecular Structure of 2,3,7,8,12,13,17,18-Octaethylporphinatochlorothallium(III)

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The structure of 2,3,7,8,12,13,17,18-octaethylporphinatochlorothallium(III), C36H44N4TlCl, has been determined from three-dimensional diffractometer data. A total of 8776 independent reflections were measured. The compound crystallizes in the triclinic space group PI with a unit cell of a = 14.063 (3) Å, b = 14.983 (6) Å, c = 10.202 (5) Å, α = 99.05 (4)°, β = 104.07 (2)°, γ = 66.92 (3)°. There are two molecules in the unit cell. The structure was solved by heavy-atom methods and refined by least-squares techniques to a final conventional R index of 0.053 for the 5553 reflections having I ≥ 2σ1. Molecules of solvation included in the solid state consist of one dichloromethane molecule and one water molecule per formula unit. The metalloporphyrin is a square-pyramidal complex with a chlorine atom as the axial ligand. The average Tl-N bond length is 2.212 (6) Å, while the Tl-Cl distance is 2.449 (3) Å. The metal ion is located 0.69 Å out of the mean plane of the four pyrrole nitrogen atoms. The porphinato core is highly expanded with an average radius of 2.10 Å. The macrocycle shows some deviation from planarity, exhibiting a net doming toward the metal ion. © 1977, American Chemical Society. All rights reserved.

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Inorganic Chemistry

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