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Crystal structure of [(1,2,3,4,11,12-η)-anthracene]tris-(tri-methyl-stann-yl)cobalt(III).

Brennessel WW, Ellis JE - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: In one mol-ecule, the disorder ratio refined to 0.9365 (8):0.0635 (8), while that for the other refined to 0.9686 (8):0.0314 (8).The mol-ecules are well separated, and thus no significant inter-molecular inter-actions are observed.The compound is of inter-est as the first structure report of an η(6)-anthracene cobalt(III) complex.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, 120 Trustee Road, University of Rochester, Rochester, NY 14627, USA.

ABSTRACT
The asymmetric unit of the title structure, [Co(η(6)-C14H10){Sn(CH3)3}3], contains two independent mol-ecules. Each anthracene ligand is η(6)-coordinating to a Co(III) cation and is nearly planar [fold angles of 5.4 (3) and 9.7 (3)°], as would be expected for its behaving almost entirely as a donor to a high-oxidation-state metal center. The slight fold in each anthracene ligand gives rise to slightly longer Co-C bond lengths to the ring junction carbon atoms than to the other four. Each Co(III) cation is further coordinated by three Sn(CH3)3 ligands, giving each mol-ecule a three-legged piano-stool geometry. In each of the two independent mol-ecules, the trio of SnMe3 ligands are modeled as disordered over two positions, rotated by approximately 30%, such that the C atoms nearly overlap. In one mol-ecule, the disorder ratio refined to 0.9365 (8):0.0635 (8), while that for the other refined to 0.9686 (8):0.0314 (8). The mol-ecules are well separated, and thus no significant inter-molecular inter-actions are observed. The compound is of inter-est as the first structure report of an η(6)-anthracene cobalt(III) complex.

No MeSH data available.


Related in: MedlinePlus

The two independent mol­ecules of (I), showing the atom numbering. The minor components of the disorder are shown with dashed lines and boundary ellipsoids. The two orientations of the SnMe3 ligand set fit in essentially the same volume because the methyl groups are overlapped. Displacement ellipsoids are drawn at the 50% probability level and hydrogen atoms have been omitted.
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fig1: The two independent mol­ecules of (I), showing the atom numbering. The minor components of the disorder are shown with dashed lines and boundary ellipsoids. The two orientations of the SnMe3 ligand set fit in essentially the same volume because the methyl groups are overlapped. Displacement ellipsoids are drawn at the 50% probability level and hydrogen atoms have been omitted.

Mentions: The structure contains two independent mol­ecules of (I) (Fig. 1 ▶) that are metrically very similar. Each mol­ecule contains one anthracene and three SnMe3 ligands in a three-legged-piano-stool geometry. In each of the two independent mol­ecules, the trio of tin ligands are disordered with a 30° rotation of the set, although the minor component of the disorder is very small (<10% by mass in both cases). The anthracene ligands in both mol­ecules are coordinated in an η6 mode and are nearly planar, with only the slightest bends at the imaginary lines joining atoms C1 and C4 [5.4 (3)°] and C24 and C27 [9.7 (3)°]. The Co—C distances to the ring junction carbon atoms are slightly longer by 0.17 Å than those to the metal-coordinating non-ring junction atoms (Table 1 ▶). This has been referred to as a ‘flat-slipped’ coordination mode, and is likely due to an anti­bonding component of the anthracene HOMO at the ring-junction carbon atoms (Zhu et al., 2006 ▶). Thus the anthracene ligand is displaced slightly from the symmetric coordination mode found in η6-benzene metal complexes, in order to maximize the bonding overlaps with the four non-ring-junction carbon atoms. Because the metal is formally d6 CoIII, the π-donation from the anthracene ligand is likely the most important contribution to its bonding.


Crystal structure of [(1,2,3,4,11,12-η)-anthracene]tris-(tri-methyl-stann-yl)cobalt(III).

Brennessel WW, Ellis JE - Acta Crystallogr Sect E Struct Rep Online (2014)

The two independent mol­ecules of (I), showing the atom numbering. The minor components of the disorder are shown with dashed lines and boundary ellipsoids. The two orientations of the SnMe3 ligand set fit in essentially the same volume because the methyl groups are overlapped. Displacement ellipsoids are drawn at the 50% probability level and hydrogen atoms have been omitted.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257331&req=5

fig1: The two independent mol­ecules of (I), showing the atom numbering. The minor components of the disorder are shown with dashed lines and boundary ellipsoids. The two orientations of the SnMe3 ligand set fit in essentially the same volume because the methyl groups are overlapped. Displacement ellipsoids are drawn at the 50% probability level and hydrogen atoms have been omitted.
Mentions: The structure contains two independent mol­ecules of (I) (Fig. 1 ▶) that are metrically very similar. Each mol­ecule contains one anthracene and three SnMe3 ligands in a three-legged-piano-stool geometry. In each of the two independent mol­ecules, the trio of tin ligands are disordered with a 30° rotation of the set, although the minor component of the disorder is very small (<10% by mass in both cases). The anthracene ligands in both mol­ecules are coordinated in an η6 mode and are nearly planar, with only the slightest bends at the imaginary lines joining atoms C1 and C4 [5.4 (3)°] and C24 and C27 [9.7 (3)°]. The Co—C distances to the ring junction carbon atoms are slightly longer by 0.17 Å than those to the metal-coordinating non-ring junction atoms (Table 1 ▶). This has been referred to as a ‘flat-slipped’ coordination mode, and is likely due to an anti­bonding component of the anthracene HOMO at the ring-junction carbon atoms (Zhu et al., 2006 ▶). Thus the anthracene ligand is displaced slightly from the symmetric coordination mode found in η6-benzene metal complexes, in order to maximize the bonding overlaps with the four non-ring-junction carbon atoms. Because the metal is formally d6 CoIII, the π-donation from the anthracene ligand is likely the most important contribution to its bonding.

Bottom Line: In one mol-ecule, the disorder ratio refined to 0.9365 (8):0.0635 (8), while that for the other refined to 0.9686 (8):0.0314 (8).The mol-ecules are well separated, and thus no significant inter-molecular inter-actions are observed.The compound is of inter-est as the first structure report of an η(6)-anthracene cobalt(III) complex.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, 120 Trustee Road, University of Rochester, Rochester, NY 14627, USA.

ABSTRACT
The asymmetric unit of the title structure, [Co(η(6)-C14H10){Sn(CH3)3}3], contains two independent mol-ecules. Each anthracene ligand is η(6)-coordinating to a Co(III) cation and is nearly planar [fold angles of 5.4 (3) and 9.7 (3)°], as would be expected for its behaving almost entirely as a donor to a high-oxidation-state metal center. The slight fold in each anthracene ligand gives rise to slightly longer Co-C bond lengths to the ring junction carbon atoms than to the other four. Each Co(III) cation is further coordinated by three Sn(CH3)3 ligands, giving each mol-ecule a three-legged piano-stool geometry. In each of the two independent mol-ecules, the trio of SnMe3 ligands are modeled as disordered over two positions, rotated by approximately 30%, such that the C atoms nearly overlap. In one mol-ecule, the disorder ratio refined to 0.9365 (8):0.0635 (8), while that for the other refined to 0.9686 (8):0.0314 (8). The mol-ecules are well separated, and thus no significant inter-molecular inter-actions are observed. The compound is of inter-est as the first structure report of an η(6)-anthracene cobalt(III) complex.

No MeSH data available.


Related in: MedlinePlus