Dataset Information


Di-aqua-[5,10,15,20-tetra-kis-(4-chloro-phen-yl)porphyrinato-?(4) N]iron(III) tri-fluoro-methane-sulfonate-4-hy-droxy-3-meth-oxy-benzaldehyde-water (1/1/2).

ABSTRACT: In the title compound, [Fe(C44H24Cl4N4)(H2O)2](SO3CF3)·C8H8O3·2H2O, the Fe(III) cation is chelated by the four N atoms of the deprotonated tetra-kis-(4-chloro-tetra-phen-yl)porphyrin (TClPP) and further coordinated by two water mol-ecules in a distorted octa-hedral geometry. In the crystal, the cations, anions, 4-hy-droxy-3-meth-oxy-benzaldehyde and water mol-ecules of crystallization are linked by classical O-H?O hydrogen bonds and weak C-H?O and C-H?Cl hydrogen bonds into a three-dimensional supra-molecular architecture. The crystal packing is further stabilized by weak C-H?? inter-actions involving pyrrole and benzene rings. ?-? stacking between parallel benzene rings of adjacent 4-hy-droxy-3-meth-oxy-benzaldehyde mol-ecules is also observed, the centroid-centroid distance being 3.8003?(13)?Å. The three F atoms of the anion are disordered over two sets of sites, with a refined occupancy ratio 0.527?(12):0.473?(12). The O atom of one water mol-ecule of crystallization is also disordered over two positions in an occupancy ratio of 0.68?(5):0.32?(5).

SUBMITTER: Ben Haj Hassen L 

PROVIDER: S-EPMC4158530 | BioStudies | 2014-01-01T00:00:00Z

REPOSITORIES: biostudies

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