Brennan T D, Scheidt W R
Department of Chemistry, University of Notre Dame, Indiana 46556.
Acta Crystallogr C. 1988 Mar 15;44 ( Pt 3):478-82. doi: 10.1107/s0108270187011399.
[Zn(C36H44N4)(C4H6N2)], [Zn(OEP)-(1-MeIm)], Mr = 680.26, monoclinic, P2(1)/n, Z = 4, F(000) = 1448, a = 14.099 (3), b = 17.762 (2), c = 14.475 (2) A, beta = 95.48 (1) degrees, V = 3608.4 A3, T = 294 +/- 1 K. The calculated and observed densities are 1.25 and 1.26 g cm-3. 5700 observed reflections (measured with Mo K alpha radiation, lambda = 0.71073 A) were used to refine the structure to a final R1 = 0.072 and wR = 0.098. The complex crystallizes isomorphously with [Co(OEP)(1-MeIm)] and similarities and differences in side-chain disorder and core conformations are described. The average Zn-Np bond distance is 2.068 (7) A and the axial Zn-N(Im) distance is 2.106 (4) A. The zinc(II) atom is displaced 0.42 (1) A from the porphyrin mean plane. The 1-methyl-imidazole ligand plane makes a dihedral angle of 10.5 degrees with a Zn-Np vector. This orientation of the 1-methylimidazole ligand corresponds well with that of previously determined imidazole metalloporphyrin structures and further indicates that the preferred orientation of imidazole ligands is essentially insensitive to the dn configuration of the metal ion of the metalloporphyrin.
[Zn(C₃₆H₄₄N₄)(C₄H₆N₂)]，[Zn(OEP)-(1-甲基咪唑)]，Mr = 680.26，单斜晶系，P2(1)/n，Z = 4，F(000) = 1448，a = 14.099(3)，b = 17.762(2)，c = 14.475(2) Å，β = 95.48(1)°，V = 3608.4 ų，T = 294 ± 1 K。计算密度和实测密度分别为1.25和1.26 g cm⁻³。用5700个观测反射（用钼Kα辐射测量，λ = 0.71073 Å）将结构精修至最终的R1 = 0.072和wR = 0.098。该配合物与[Co(OEP)(1-甲基咪唑)]同晶型结晶，并描述了侧链无序和核心构象的异同。锌-氮卟啉平均键长为2.068(7) Å，轴向锌-氮（咪唑）键长为2.106(4) Å。锌(II)原子偏离卟啉平均平面0.42(1) Å。1-甲基咪唑配体平面与锌-氮卟啉向量的二面角为10.5°。1-甲基咪唑配体的这种取向与先前确定的咪唑金属卟啉结构的取向非常吻合，进一步表明咪唑配体的优选取向对金属卟啉金属离子的dn构型基本不敏感。
