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Penta-kis-(?3-N,2-di-oxido-benzene-1-car-box-imid-ato)di-?2-formato-penta-kis-(1H-imidazole)-methanolpenta-manganese(III)man-gan-ese(II)-methanol-water (1/3.36/0.65).

ABSTRACT: The title compound, [Mn6(C7H4NO3)5(CHO2)2(C3H4N2)5(CH3OH)]·3.36CH3OH·0.65H2O, or Mn(II)(O2CH)2[15-MCMn(III)N(shi)-5](Im)5(MeOH)·3.36MeOH·0.65H2O (where MC is metallacrown, shi(3-) is salicyl-hydroximate, Im is imidazole and MeOH is methanol), contains five Mn(III) ions as members of the metallacrown ring and an Mn(II) atom bound in the central cavity. The central Mn(II) atom is seven-coordinate with a geometry best described as between face-capped trigonal-prismatic and face-capped octa-hedral. Three Mn(III) ions of the metallacrown ring are six-coordinate with distorted octa-hedral geometries. Of these six-coordinate Mn(III) ions, two have mirror-plane configurations, while the other has a ? absolute stereoconfiguration. The remaining two Mn(III) ions have a coordination number of five with a distorted square-pyramidal geometry. The five imidazole ligands are bound to five different Mn(III) ions. Disorder is observed for one of the coordinating imidazole ligands, as the imidazole ligand is disordered over two alternative mutually exclusive positions in a ratio of 0.672?(9) to 0.328?(9). The inter-stitial voids between the main mol-ecules that constitute the structure are mostly filled with methanol mol-ecules that form hydrogen-bonded chains. Some of the sites of the non-coordinated methanol mol-ecules are not fully occupied, with the remainder of the volume either empty or taken up by ill-defined close to amorphous content. One site was refined as being taken up by either two or one methanol mol-ecules, with an occupancy ratio of 0.628?(5) to 0.343?(5). This disorder might thus be correlated with the disorder of the imidazole ring (an N-H?O hydrogen bond between the major moieties of the imidazole and the methanol mol-ecules is observed). On the other side of the disordered imidazole ring the chain of partially occupied methanol mol-ecules originates that extends via O-H?O hydrogen bonds to the metal-coordinated methanol mol-ecule. The three partially occupied methanol mol-ecules were refined to be disordered with two water mol-ecules to take two residual electron density peaks into account (the exact nature of these weak residual electron density peaks cannot be deduced from the X-ray diffraction data alone, the assignment as water is tentative). The occupancy rate for the methanol mol-ecules refined to 0.480?(7). The occupancy rate of the two water mol-ecules refined to 0.34?(1) and 0.31?(2) for each site.

SUBMITTER: Tigyer BR

PROVIDER: S-EPMC3588767 | biostudies-literature | 2012 Dec

REPOSITORIES: biostudies-literature

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Penta-kis-(μ3-N,2-di-oxido-benzene-1-car-box-imid-ato)di-μ2-formato-penta-kis-(1H-imidazole)-methanolpenta-manganese(III)man-gan-ese(II)-methanol-water (1/3.36/0.65).

Tigyer Benjamin R BR Zeller Matthias M Zaleski Curtis M CM

Acta crystallographica. Section E, Structure reports online 20121124 Pt 12

The title compound, [Mn6(C7H4NO3)5(CHO2)2(C3H4N2)5(CH3OH)]·3.36CH3OH·0.65H2O, or Mn(II)(O2CH)2[15-MCMn(III)N(shi)-5](Im)5(MeOH)·3.36MeOH·0.65H2O (where MC is metallacrown, shi(3-) is salicyl-hydroximate, Im is imidazole and MeOH is methanol), contains five Mn(III) ions as members of the metallacrown ring and an Mn(II) atom bound in the central cavity. The central Mn(II) atom is seven-coordinate with a geometry best described as between face-capped trigonal-prismatic and face-capped octa-hedral. ...[more]

PMID: 23468732

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Project description:The title compound [Mn6(C7H4NO3)5(C3H5O2)2(C4H6N2)4.17(C3H7NO)1.83]·0.24C3H7NO·1.36CH3OH or Mn(II)(C3H5O2)2[15-MCMn(III)N(shi)-5](Me-Im)4.17(DMF)1.83·0.24DMF·1.36MeOH (where MC is metallacrown, shi(3-) is salicyl-hydroximate, Me-Im is 1-methyl-imidazole, DMF is N,N-di-methyl-formamide, and MeOH is methanol), contains an Mn(II) ion in the central cavity and five Mn(III) ions in the MC ring. The central Mn(II) ion is seven coordinate and has a geometry best described as distorted face-capped trigonal prismatic with ? angles of 6.13, 10.36, and 11.73° and an estimated average s/h ratio of 1.03±0.11. Four of the ring Mn(III) ions are six coordinate with distorted octa-hedral geometries. Two of the Mn(III) ions have ? absolute stereoconfiguration, while the other two Mn(III) ions have a planar configuration. The fifth Mn(III) ion is five coordinate and has a distorted square pyramidal geometry with ? = 0.20. Three of the Mn(III) ions bind one 1-methyl-imidazole ligand. Two of the ring Mn(III) ions have a 1-methyl-imidazole and a DMF disordered over a coordination site. For one of the ring Mn(III) ions, the occupancy ratio of the ligands refines to 0.51?(1):0.49?(1) in favor of the DMF. For the other ring Mn(III) ion, the occupancy ratio of the ligands refines to 0.68?(1):0.32?(1) in favor of the 1-methyl-imidazole. Two propionate anions serve to bridge the central Mn(II) ion between two different Mn(III) ions. The methyl groups of the bridging propionate anions are disordered over two positions. The methyl group disorder also induces disorder in the H atoms of the adjacent methyl-ene C atom to the same degree. For one of the propionate anions, the occupancy ratio refines to 0.752?(8):0.248?(8) and for the second, the occupancy ratio refines to 0.604?(6):0.396?(6). In addition, the disorder of the methyl group of the latter propionate anion is correlated with a partially occupied [0.604?(6)] methanol mol-ecule. Furthermore, a methanol mol-ecule and a DMF mol-ecule are positionally disordered in the lattice. The occupancy refines to 0.757?(7):0.243?(7) in favor of the methanol mol-ecule. Correlated to the occupancy of the methanol and DMF mol-ecules is a disordered benzene ring of one salicyl-hydroximate ligand. The benzene ring is disordered over two positions with an occupancy ratio of 0.757?(7):0.243?(7). Lastly, the two lattice methanol mol-ecules are hydrogen bonded to the 15-MC-5 mol-ecule. For the partially occupied methanol mol-ecule associated with the disordered propionate anion, the hydroxyl group of the methanol is hydrogen bonded to a carboxyl-ate O atom of the propionate anion. For the partially occupied methanol mol-ecule associated with the partially occupied lattice DMF mol-ecule, the hydroxyl group of the methanol is hydrogen bonded to the phenolate O atom of a salicyl-hydroximate ligand and to the carbonyl O atom of a coordinated DMF mol-ecule.

Dataset Information

Penta-kis-(?3-N,2-di-oxido-benzene-1-car-box-imid-ato)di-?2-formato-penta-kis-(1H-imidazole)-methanolpenta-manganese(III)man-gan-ese(II)-methanol-water (1/3.36/0.65).

Publications

Penta-kis-(μ3-N,2-di-oxido-benzene-1-car-box-imid-ato)di-μ2-formato-penta-kis-(1H-imidazole)-methanolpenta-manganese(III)man-gan-ese(II)-methanol-water (1/3.36/0.65).

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