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Crystal structure of poly[[(acetato-κO){μ3-N-[(pyridin-4-yl)meth-yl]pyrazine-2-carboxamidato-κ(4) N:N (1),N (2):N (4)]copper(II)] dihydrate]: a metal-organic framework (MOF).

Cati DS, Stoeckli-Evans H - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: The ligand coordinates in a bidentate and a bis-monodentate manner, bridging three equivalent Cu(II) atoms via the pyridine N atom and the second pyrazine N atom.The Cu(II) atom has a fivefold coordination sphere, CuN4O, being coordinated to three N atoms of the ligand and the acetate O atom in the equatorial plane and to the second pyrazine atom in the apical position.This gives rise to a fairly regular square-pyramidal geometry.

View Article: PubMed Central - HTML - PubMed

Affiliation: Debiopharm International S.A., Chemin Messidor 5-7, CP 5911, 1002 Lausanne, Switzerland.

ABSTRACT
The title compound, [Cu(C11H9N4O)(CH3CO2)]·2H2O (CuL), is a hydrated copper acetate complex of the ligand N-[(pyridin-4-yl)meth-yl]pyrazine-2-carboxamide (HL). Complex CuL has a metal-organic framework (MOF) structure with a 10 (3) network topology. The ligand coordinates in a bidentate and a bis-monodentate manner, bridging three equivalent Cu(II) atoms via the pyridine N atom and the second pyrazine N atom. The Cu(II) atom has a fivefold coordination sphere, CuN4O, being coordinated to three N atoms of the ligand and the acetate O atom in the equatorial plane and to the second pyrazine atom in the apical position. This gives rise to a fairly regular square-pyramidal geometry. In the crystal, the water mol-ecules are linked to each other and to the three-dimensional framework via O-H⋯O hydrogen bonds. There are also a number of C-H⋯O hydrogen bonds present within the framework.

No MeSH data available.


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A view along the a axis of the metal–organic framework (MOF) structure of complex CuL. Solvent water mol­ecules and H atoms have been omitted for clarity.
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fig2: A view along the a axis of the metal–organic framework (MOF) structure of complex CuL. Solvent water mol­ecules and H atoms have been omitted for clarity.

Mentions: The title compound, CuL, is a copper acetate complex of the ligand N-[(pyridin-4-yl)meth­yl]pyrazine-2-carboxamide (HL) [Cati & Stoeckli-Evans, 2014 ▶]. In complex CuL the ligand coordinates in a bidentate and a bis-monodentate manner, so bridging three equivalent copper atoms (Fig. 1 ▶). This gives rise to the formation of a three-dimensional coordination polymer, or MOF (metal–organic framework) structure, as shown in Fig. 2 ▶. The copper⋯copper distances are 7.156 (2) Å via the bridging pyrazine ring (Cu1⋯Cu1iii) and 7.420 (2) Å via the pyridine N atom Cu1⋯Cu1iv; see Fig. 1 ▶). Atom Cu1 has a fivefold coordination sphere, CuN4O, with three N atoms (N1, N3 and N4i) and the acetate O atom, O2, in the equatorial plane and the second pyrazine N atom, N2ii, in the apical position [Fig. 2 ▶; symmetry codes: (i) x, −y, z − ; (ii) x − , −y + , z − ]. The apical Cu1—N2 bond distance of 2.393 (3) Å is considerably longer that the Cu1–N1, Cu1—N3 and Cu1—N4 bond lengths [2.003 (8), 1.964 (9) and 1.993 (7) Å, respectively], and the Cu1—O2 bond length [1.947 (7) Å] in the equatorial plane. Bond angles O2—Cu1—N3 and N4—Cu1—N1 are 172.2 (3) and 170.6 (3)°, respectively, and this leads to a perfect square-pyramidal geometry with τ = 0.03 (τ = 0 square-pyramidal; τ = 1 trigonal-bipyramidal; Addison et al., 1984 ▶). The pyridine ring is inclined to the pyrazine ring by 79.6 (5)° compared to 84.33 (12)° in the free ligand (Cati & Stoeckli-Evans, 2014 ▶). The bond distances and angles are normal when compared with geometrical parameters of related copper(II) complexes in the Cambridge Structural Database (Version 5.35, last update November 2013; Allen, 2002 ▶), and are similar to those observed in the mononuclear copper(II) acetate complex of the analogous ligand N-[(pyridin-2-yl)methyl]pyrazine-2-carboxamide (Moh­a­­madou et al., 2012 ▶). The title compound crystallizes with two solvent water mol­ecules per asymmetric unit.


Crystal structure of poly[[(acetato-κO){μ3-N-[(pyridin-4-yl)meth-yl]pyrazine-2-carboxamidato-κ(4) N:N (1),N (2):N (4)]copper(II)] dihydrate]: a metal-organic framework (MOF).

Cati DS, Stoeckli-Evans H - Acta Crystallogr Sect E Struct Rep Online (2014)

A view along the a axis of the metal–organic framework (MOF) structure of complex CuL. Solvent water mol­ecules and H atoms have been omitted for clarity.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4120597&req=5

fig2: A view along the a axis of the metal–organic framework (MOF) structure of complex CuL. Solvent water mol­ecules and H atoms have been omitted for clarity.
Mentions: The title compound, CuL, is a copper acetate complex of the ligand N-[(pyridin-4-yl)meth­yl]pyrazine-2-carboxamide (HL) [Cati & Stoeckli-Evans, 2014 ▶]. In complex CuL the ligand coordinates in a bidentate and a bis-monodentate manner, so bridging three equivalent copper atoms (Fig. 1 ▶). This gives rise to the formation of a three-dimensional coordination polymer, or MOF (metal–organic framework) structure, as shown in Fig. 2 ▶. The copper⋯copper distances are 7.156 (2) Å via the bridging pyrazine ring (Cu1⋯Cu1iii) and 7.420 (2) Å via the pyridine N atom Cu1⋯Cu1iv; see Fig. 1 ▶). Atom Cu1 has a fivefold coordination sphere, CuN4O, with three N atoms (N1, N3 and N4i) and the acetate O atom, O2, in the equatorial plane and the second pyrazine N atom, N2ii, in the apical position [Fig. 2 ▶; symmetry codes: (i) x, −y, z − ; (ii) x − , −y + , z − ]. The apical Cu1—N2 bond distance of 2.393 (3) Å is considerably longer that the Cu1–N1, Cu1—N3 and Cu1—N4 bond lengths [2.003 (8), 1.964 (9) and 1.993 (7) Å, respectively], and the Cu1—O2 bond length [1.947 (7) Å] in the equatorial plane. Bond angles O2—Cu1—N3 and N4—Cu1—N1 are 172.2 (3) and 170.6 (3)°, respectively, and this leads to a perfect square-pyramidal geometry with τ = 0.03 (τ = 0 square-pyramidal; τ = 1 trigonal-bipyramidal; Addison et al., 1984 ▶). The pyridine ring is inclined to the pyrazine ring by 79.6 (5)° compared to 84.33 (12)° in the free ligand (Cati & Stoeckli-Evans, 2014 ▶). The bond distances and angles are normal when compared with geometrical parameters of related copper(II) complexes in the Cambridge Structural Database (Version 5.35, last update November 2013; Allen, 2002 ▶), and are similar to those observed in the mononuclear copper(II) acetate complex of the analogous ligand N-[(pyridin-2-yl)methyl]pyrazine-2-carboxamide (Moh­a­­madou et al., 2012 ▶). The title compound crystallizes with two solvent water mol­ecules per asymmetric unit.

Bottom Line: The ligand coordinates in a bidentate and a bis-monodentate manner, bridging three equivalent Cu(II) atoms via the pyridine N atom and the second pyrazine N atom.The Cu(II) atom has a fivefold coordination sphere, CuN4O, being coordinated to three N atoms of the ligand and the acetate O atom in the equatorial plane and to the second pyrazine atom in the apical position.This gives rise to a fairly regular square-pyramidal geometry.

View Article: PubMed Central - HTML - PubMed

Affiliation: Debiopharm International S.A., Chemin Messidor 5-7, CP 5911, 1002 Lausanne, Switzerland.

ABSTRACT
The title compound, [Cu(C11H9N4O)(CH3CO2)]·2H2O (CuL), is a hydrated copper acetate complex of the ligand N-[(pyridin-4-yl)meth-yl]pyrazine-2-carboxamide (HL). Complex CuL has a metal-organic framework (MOF) structure with a 10 (3) network topology. The ligand coordinates in a bidentate and a bis-monodentate manner, bridging three equivalent Cu(II) atoms via the pyridine N atom and the second pyrazine N atom. The Cu(II) atom has a fivefold coordination sphere, CuN4O, being coordinated to three N atoms of the ligand and the acetate O atom in the equatorial plane and to the second pyrazine atom in the apical position. This gives rise to a fairly regular square-pyramidal geometry. In the crystal, the water mol-ecules are linked to each other and to the three-dimensional framework via O-H⋯O hydrogen bonds. There are also a number of C-H⋯O hydrogen bonds present within the framework.

No MeSH data available.


Related in: MedlinePlus