Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 12 (December 2013)

metal-organic compounds

Acta Cryst. (2013). E69, m652-m653    [ doi:10.1107/S1600536813030468 ]

[meso-5,10,15,20-Tetra­kis(3-methyl­thio­phen-2-yl)porphyrinato-[kappa]4N,N',N'',N''']nickel(II) benzene hemisolvate

R. Prasath, P. Bhavana, S. K. Gupta and R. J. Butcher

Abstract: In the title compound, [Ni(C40H28N4S4)]·0.5C6H6, the NiII atom is in a square-planar geometry defined by four pyrrole N atoms. There is considerable buckling in the porphyrin ring with the dihedral angles between the N4 donor set and the pyrrole rings being in the range 16.24 (5)-22.47 (5)°. Each of the six-membered chelate rings is twisted about an Ni-N bond and the dihedral angles between diagonally opposite chelate rings are 21.36 (4) and 23.87 (4)°; each pair of rings is oriented in opposite directions. The methyl­thienyl rings are twisted out of the plane of the central N4 core with dihedral angles in the range 75.98 (2)-88.70 (5)°. All four methyl­thienyl groups are disordered over two sets of sites, as is commonly found with such groups, with occupancies of 0.553 (8):0.447 (8), 0.579 (7):0.421 (7), 0.796 (6):0.204 (6) and 0.956 (7):0.044 (7). The benzene solvent mol­ecule was found to be present in half-occupancy.

CCDC reference: 970588

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