Crystal structure of trans-(1,8-dibutyl-1,3,6,8,10,13-hexa­aza­cyclo­tetra­decane-κ4N3,N6,N10,N13)bis­(isonicotinato-κO)copper(II) from synchrotron data

Acta Crystallographica Section E: Crystallographic Communications

Kim, D.-W.¹  Kim, J.H.¹  Moon, D.¹  Shin, J.W.¹ 

[1]Beamline Department, Pohang Accelerator Laboratory, 80 Jigokro-127-beongil, Nam-Gu Pohang, Gyeongbuk 790-784, South Korea

关键词: CRYSTAL STRUCTURE;    AZAMACROCYCLIC LIGAND;    JAHN-TELLER DISTORTION;    ISONICOTINIC ACID;    OFFSET [PI]-[PI] INTERACTION;    HYDROGEN BONDS;    SYNCHROTRON DATA;   

DOI  :  10.1107/S2056989015001115

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

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 CuII complex, the other half being completed by inversion symmetry. The CuII ion has a tetra­gonally distorted octa­hedral coordination sphere with four secondary N atoms of the aza­macrocyclic 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]. Intra­molecular N—H⋯O hydrogen bonds between one of the secondary amine N—H groups of the aza­macrocyclic ligand and the non-coordinating O atom of the isonicotinate ions stabilize the mol­ecular structure. Inter­molecular 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 inter­actions [centroid-to-centroid distance 3.711 (2) Å] lead to the formation of rods parallel to [001].

【 授权许可】

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