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Crystal structure of trans-(1,8-dibutyl-1,3,6,8,10,13-hexa-aza-cyclo-tetra-decane-κ(4) N (3),N (6),N (10),N (13))bis-(isonicotinato-κO)copper(II) from synchrotron data.

Shin JW, Kim DW, Kim JH, Moon D - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: The asymmetric unit consists of half of the Cu(II) complex, the other half being completed by inversion symmetry.The Cu(II) ion has a tetra-gonally distorted octa-hedral coordination sphere with four secondary N atoms of the aza-macrocyclic ligand in the equatorial plane [Cu-Neq = 2.018 (12) Å] and two O atoms of the isonicotinate anions at the axial positions [Cu-Oax = 2.4100 (11) Å].Inter-molecular N-H⋯N hydrogen bonds between the other macrocyclic N-H group and the pyridine N atom of an adjacent isonicotinate anion as well as π-π inter-actions [centroid-to-centroid distance 3.711 (2) Å] lead to the formation of rods parallel to [001].

View Article: PubMed Central - HTML - PubMed

Affiliation: Beamline Department, Pohang Accelerator Laboratory, 80 Jigokro-127-beongil, Nam-Gu Pohang, Gyeongbuk 790-784, South Korea.

ABSTRACT
The title compound, [Cu(C6H4NO2)2(C16H38N6)] has been synthesized and characterized by structure analysis based on synchrotron data and by FT-IR spectroscopy. The asymmetric unit consists of half of the Cu(II) complex, the other half being completed by inversion symmetry. The Cu(II) ion has a tetra-gonally distorted octa-hedral coordination sphere with four secondary N atoms of the aza-macrocyclic ligand in the equatorial plane [Cu-Neq = 2.018 (12) Å] and two O atoms of the isonicotinate anions at the axial positions [Cu-Oax = 2.4100 (11) Å]. Intra-molecular N-H⋯O hydrogen bonds between one of the secondary amine N-H groups of the aza-macrocyclic ligand and the non-coordinating O atom of the isonicotinate ions stabilize the mol-ecular structure. Inter-molecular N-H⋯N hydrogen bonds between the other macrocyclic N-H group and the pyridine N atom of an adjacent isonicotinate anion as well as π-π inter-actions [centroid-to-centroid distance 3.711 (2) Å] lead to the formation of rods parallel to [001].

No MeSH data available.


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View of the crystal packing of (I), with N—H⋯O hydrogen bonds and π–π inter­actions shown as dashed lines (red: intra­molecular hydrogen bonds, green: inter­molecular hydrogen bonds, cyan: π–π inter­actions).
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fig2: View of the crystal packing of (I), with N—H⋯O hydrogen bonds and π–π inter­actions shown as dashed lines (red: intra­molecular hydrogen bonds, green: inter­molecular hydrogen bonds, cyan: π–π inter­actions).

Mentions: The N atoms of the isonicotinate ions form inter­molecular N2—H2⋯N4 hydrogen bonds (Steed & Atwood, 2009 ▶) with the adjacent secondary amine group of the aza­macrocyclic ligand (Fig. 2 ▶ and Table 1 ▶). The pyridine rings of the iso­nico­tinate co-ligand are involved in π–π stacking inter­actions [centroid-to-centroid distance 3.711 (2) Å]. The inter­planar separation and dihedral angle between the pyridine rings in adjacent isonicotinate anions are 3.522 (2) Å and 0.0°, respectively, implying a parallel assignment to each other (Hunter & Sanders, 1990 ▶). The hydrogen-bonding and π–π inter­actions generate rods of inter­acting mol­ecules parallel to [001].


Crystal structure of trans-(1,8-dibutyl-1,3,6,8,10,13-hexa-aza-cyclo-tetra-decane-κ(4) N (3),N (6),N (10),N (13))bis-(isonicotinato-κO)copper(II) from synchrotron data.

Shin JW, Kim DW, Kim JH, Moon D - Acta Crystallogr E Crystallogr Commun (2015)

View of the crystal packing of (I), with N—H⋯O hydrogen bonds and π–π inter­actions shown as dashed lines (red: intra­molecular hydrogen bonds, green: inter­molecular hydrogen bonds, cyan: π–π inter­actions).
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4384583&req=5

fig2: View of the crystal packing of (I), with N—H⋯O hydrogen bonds and π–π inter­actions shown as dashed lines (red: intra­molecular hydrogen bonds, green: inter­molecular hydrogen bonds, cyan: π–π inter­actions).
Mentions: The N atoms of the isonicotinate ions form inter­molecular N2—H2⋯N4 hydrogen bonds (Steed & Atwood, 2009 ▶) with the adjacent secondary amine group of the aza­macrocyclic ligand (Fig. 2 ▶ and Table 1 ▶). The pyridine rings of the iso­nico­tinate co-ligand are involved in π–π stacking inter­actions [centroid-to-centroid distance 3.711 (2) Å]. The inter­planar separation and dihedral angle between the pyridine rings in adjacent isonicotinate anions are 3.522 (2) Å and 0.0°, respectively, implying a parallel assignment to each other (Hunter & Sanders, 1990 ▶). The hydrogen-bonding and π–π inter­actions generate rods of inter­acting mol­ecules parallel to [001].

Bottom Line: The asymmetric unit consists of half of the Cu(II) complex, the other half being completed by inversion symmetry.The Cu(II) ion has a tetra-gonally distorted octa-hedral coordination sphere with four secondary N atoms of the aza-macrocyclic ligand in the equatorial plane [Cu-Neq = 2.018 (12) Å] and two O atoms of the isonicotinate anions at the axial positions [Cu-Oax = 2.4100 (11) Å].Inter-molecular N-H⋯N hydrogen bonds between the other macrocyclic N-H group and the pyridine N atom of an adjacent isonicotinate anion as well as π-π inter-actions [centroid-to-centroid distance 3.711 (2) Å] lead to the formation of rods parallel to [001].

View Article: PubMed Central - HTML - PubMed

Affiliation: Beamline Department, Pohang Accelerator Laboratory, 80 Jigokro-127-beongil, Nam-Gu Pohang, Gyeongbuk 790-784, South Korea.

ABSTRACT
The title compound, [Cu(C6H4NO2)2(C16H38N6)] has been synthesized and characterized by structure analysis based on synchrotron data and by FT-IR spectroscopy. The asymmetric unit consists of half of the Cu(II) complex, the other half being completed by inversion symmetry. The Cu(II) ion has a tetra-gonally distorted octa-hedral coordination sphere with four secondary N atoms of the aza-macrocyclic ligand in the equatorial plane [Cu-Neq = 2.018 (12) Å] and two O atoms of the isonicotinate anions at the axial positions [Cu-Oax = 2.4100 (11) Å]. Intra-molecular N-H⋯O hydrogen bonds between one of the secondary amine N-H groups of the aza-macrocyclic ligand and the non-coordinating O atom of the isonicotinate ions stabilize the mol-ecular structure. Inter-molecular N-H⋯N hydrogen bonds between the other macrocyclic N-H group and the pyridine N atom of an adjacent isonicotinate anion as well as π-π inter-actions [centroid-to-centroid distance 3.711 (2) Å] lead to the formation of rods parallel to [001].

No MeSH data available.


Related in: MedlinePlus