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Crystal structure of an unknown solvate of {2,2'-[ethane-1,2-diylbis(nitrilo-methanylyl-idene)]diphenolato-κ(4) O,N,N',O'}(N-ferrocenylisonicotinamide-κN (1))cobalt(II): a Co(II)-salen complex that forms hydrogen-bonded dimers.

Brautigam B, Herholdt C, Farnsworth W, Brudi E, McDonald E, Wu G, Contakes S - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: The involvement of only half of the salen ring structure in hydrogen-bonding inter-actions results in slight folding of the salen ring away from the pyridine coordination site in the δ conformer with an inter-salicyl-idene fold angle of 9.9 (7)°.The dimers pack into an open structure containing channels filled with highly disordered solvent mol-ecules.C71, 9-18] available in PLATON.

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Affiliation: Department of Chemistry, Westmont College, 955 La Paz Road, Santa Barbara, CA 93108, USA.

ABSTRACT
The title compound, [CoFe(C5H5)(C16H14N2O2)(C11H9N2O)], was prepared as an air-stable red-brown solid by mixing equimolar amounts of {2,2'-[ethane-1,2-diylbis(nitrilo-methanylyl-idene)]diphenolato}cobalt(II) and N-ferrocenylisonicotinamide in dry di-chloro-methane under nitro-gen and was characterized by ESI-MS, IR, and single-crystal X-ray diffraction. The structure at 100 K has triclinic (P-1) symmetry and indicates that the complex crystallizes as a mixture of λ and δ conformers. It exhibits the expected square pyramidal geometry about Co, and forms hydrogen-bonded dimers through amide N-H groups and phenolate O atoms on an adjacent mol-ecule. The involvement of only half of the salen ring structure in hydrogen-bonding inter-actions results in slight folding of the salen ring away from the pyridine coordination site in the δ conformer with an inter-salicyl-idene fold angle of 9.9 (7)°. In contrast, the λ conformer is nearly planar. The dimers pack into an open structure containing channels filled with highly disordered solvent mol-ecules. These solvent molecules' contributions to the intensity data were removed with the SQUEEZE procedure [Spek (2015). Acta Cryst. C71, 9-18] available in PLATON.

No MeSH data available.


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Comparison of the salen ring structure in the λ and δ conformers of the title compound, showing the greater bowing of salen in the latter. The salen ring system of the δ conformer is colored by element, while that of the λ conformer is shown in purple.
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fig3: Comparison of the salen ring structure in the λ and δ conformers of the title compound, showing the greater bowing of salen in the latter. The salen ring system of the δ conformer is colored by element, while that of the λ conformer is shown in purple.

Mentions: The involvement of only half of the salen ring structure in hydrogen-bonding inter­actions means that the λ and δ conformers are diastereomeric. In the δ conformer, the salen ring is slightly folded away from the py coordination site (Fig. 3 ▸), with an inter­salicyl­idene fold angle of 9.9 (7)°. In contrast, the λ conformer is nearly planar with an inter­salicyl­idene fold angle of 2.3 (5)°. The discrepancy between the λ and δ fold angles is consistent with the known flexibility of salen complexes. The related complex [CoII(salen)(py)], for instance, exhibits bending of the salen ring system away from the axial pyridine (py) ring with a fold angle of 28.8° (Calligaris et al., 1970 ▸).


Crystal structure of an unknown solvate of {2,2'-[ethane-1,2-diylbis(nitrilo-methanylyl-idene)]diphenolato-κ(4) O,N,N',O'}(N-ferrocenylisonicotinamide-κN (1))cobalt(II): a Co(II)-salen complex that forms hydrogen-bonded dimers.

Brautigam B, Herholdt C, Farnsworth W, Brudi E, McDonald E, Wu G, Contakes S - Acta Crystallogr E Crystallogr Commun (2015)

Comparison of the salen ring structure in the λ and δ conformers of the title compound, showing the greater bowing of salen in the latter. The salen ring system of the δ conformer is colored by element, while that of the λ conformer is shown in purple.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4555431&req=5

fig3: Comparison of the salen ring structure in the λ and δ conformers of the title compound, showing the greater bowing of salen in the latter. The salen ring system of the δ conformer is colored by element, while that of the λ conformer is shown in purple.
Mentions: The involvement of only half of the salen ring structure in hydrogen-bonding inter­actions means that the λ and δ conformers are diastereomeric. In the δ conformer, the salen ring is slightly folded away from the py coordination site (Fig. 3 ▸), with an inter­salicyl­idene fold angle of 9.9 (7)°. In contrast, the λ conformer is nearly planar with an inter­salicyl­idene fold angle of 2.3 (5)°. The discrepancy between the λ and δ fold angles is consistent with the known flexibility of salen complexes. The related complex [CoII(salen)(py)], for instance, exhibits bending of the salen ring system away from the axial pyridine (py) ring with a fold angle of 28.8° (Calligaris et al., 1970 ▸).

Bottom Line: The involvement of only half of the salen ring structure in hydrogen-bonding inter-actions results in slight folding of the salen ring away from the pyridine coordination site in the δ conformer with an inter-salicyl-idene fold angle of 9.9 (7)°.The dimers pack into an open structure containing channels filled with highly disordered solvent mol-ecules.C71, 9-18] available in PLATON.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, Westmont College, 955 La Paz Road, Santa Barbara, CA 93108, USA.

ABSTRACT
The title compound, [CoFe(C5H5)(C16H14N2O2)(C11H9N2O)], was prepared as an air-stable red-brown solid by mixing equimolar amounts of {2,2'-[ethane-1,2-diylbis(nitrilo-methanylyl-idene)]diphenolato}cobalt(II) and N-ferrocenylisonicotinamide in dry di-chloro-methane under nitro-gen and was characterized by ESI-MS, IR, and single-crystal X-ray diffraction. The structure at 100 K has triclinic (P-1) symmetry and indicates that the complex crystallizes as a mixture of λ and δ conformers. It exhibits the expected square pyramidal geometry about Co, and forms hydrogen-bonded dimers through amide N-H groups and phenolate O atoms on an adjacent mol-ecule. The involvement of only half of the salen ring structure in hydrogen-bonding inter-actions results in slight folding of the salen ring away from the pyridine coordination site in the δ conformer with an inter-salicyl-idene fold angle of 9.9 (7)°. In contrast, the λ conformer is nearly planar. The dimers pack into an open structure containing channels filled with highly disordered solvent mol-ecules. These solvent molecules' contributions to the intensity data were removed with the SQUEEZE procedure [Spek (2015). Acta Cryst. C71, 9-18] available in PLATON.

No MeSH data available.


Related in: MedlinePlus