title: 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.
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].
authors: Beamline Department, Pohang Accelerator Laboratory, 80 Jigokro-127-beongil, Nam-Gu Pohang, Gyeongbuk 790-784, South Korea.
authors: Jong Won
authors: JW
authors: Shin
authors: Beamline Department, Pohang Accelerator Laboratory, 80 Jigokro-127-beongil, Nam-Gu Pohang, Gyeongbuk 790-784, South Korea.
authors: Dae-Woong
authors: DW
authors: Kim
authors: Beamline Department, Pohang Accelerator Laboratory, 80 Jigokro-127-beongil, Nam-Gu Pohang, Gyeongbuk 790-784, South Korea.
authors: Jin Hong
authors: JH
authors: Kim
authors: Beamline Department, Pohang Accelerator Laboratory, 80 Jigokro-127-beongil, Nam-Gu Pohang, Gyeongbuk 790-784, South Korea.
authors: Dohyun
authors: D
authors: Moon
keywords: Crystal structure; Jahn–Teller distortion; aza­macrocyclic ligand; hydrogen bonds; isonicotinic acid; offset π–π inter­action; synchrotron data