Crystal structure of trans-(1,8-dibutyl-1,3,6,8,10,13-hexa­aza­cyclo­tetra­decane-κ4N3,N6,N10,N13)bis­(5-methyltetra­zolato-κN)nickel(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, Republic of Korea

关键词: CRYSTAL STRUCTURE;    AZAMACROCYCLIC LIGAND;    JAHN-TELLER DISTORTION;    TETRAZOLE DERIVATIVES;    SYNCHROTRON DATA;   

DOI  :  10.1107/S2056989015000651

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

The structure of the title compound, [Ni(C2H3N4)2(C16H38N6)], has been characterized from synchrotron radiation. The asymmetric unit consists of one half of the NiII complex mol­ecule, which is related to the other half-mol­ecule by an inversion center. The NiII ion is coordinated by four secondary N atoms of the macrocyclic ligand in a square-planar fashion in the equatorial plane and by two N atoms of the 5-methyltetra­zolate anions in axial positions, resulting in a tetra­gonally distorted octa­hedral geometry. The average equatorial Ni—N bond length [2.060 (8) Å] is shorter than the axial Ni—N bond length [2.2183 (11) Å]. An intra­molecular N—H⋯N hydrogen bond between the secondary amine N atom of the macrocyclic ligand and the non-coordinating N atom of the 5-methyltetra­zolate ion stabilizes the mol­ecular structure. Moreover, an inter­molecular N—H⋯N hydrogen bond between the macrocyclic ligand and 5-methyltetra­zolate group gives rise to a supra­molecular sheet structure parallel to the bc plane.

【 授权许可】

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