Crystal structure of trans-(1,8-dibutyl-1,3,6,8,10,13-hexa-aza-cyclo-tetra-decane-?(4) N (3),N (6),N (10),N (13))bis-(5-methyltetra-zolato-?N)nickel(II) from synchrotron data.

ABSTRACT: 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 Ni(II) complex mol-ecule, which is related to the other half-mol-ecule by an inversion center. The Ni(II) 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-methyltetra-zolate anions in axial positions, resulting in a tetra-gonally distorted octa-hedral 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 intra-molecular N-H?N hydrogen bond between the secondary amine N atom of the macrocyclic ligand and the non-coordinating N atom of the 5-methyltetra-zolate ion stabilizes the mol-ecular structure. Moreover, an inter-molecular N-H?N hydrogen bond between the macrocyclic ligand and 5-methyltetra-zolate group gives rise to a supra-molecular sheet structure parallel to the bc plane.

SUBMITTER: Kim DW 

PROVIDER: S-EPMC4384631 | biostudies-literature | 2015 Feb

REPOSITORIES: biostudies-literature