Crystal structure of trans-(1, 8-dibutyl-1, 3, 6, 8, 10, 13-hexaazacyclotetradecane-κ4N3,N6,N10,N13)bis(5-methyltetrazolato-j N)-nickel(II) from synchrotron data

Dae Woong Kim, Jong Won Shin, Jin Hong Kim, Dohyun Moon, Hiroyuki Ishida

Research output: Contribution to journalArticle

2 Citations (Scopus)

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 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 inter-molecular 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.

Original languageEnglish
Pages (from-to)173-175
Number of pages3
JournalActa Crystallographica Section E: Structure Reports Online
Volume71
Issue number2
DOIs
Publication statusPublished - Feb 1 2015

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Nickel
Synchrotrons
synchrotrons
Crystal structure
nickel
Atoms
crystal structure
Ligands
Bond length
ligands
atoms
Hydrogen bonds
Ions
hydrogen bonds
Molecules
Synchrotron radiation
Molecular structure
Amines
Anions
molecules

Keywords

  • Azamacrocyclic ligand
  • Crystal structure
  • Jahn-Teller distortion
  • Synchrotron data
  • Tetrazole derivatives

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)
  • Chemistry(all)

Cite this

Crystal structure of trans-(1, 8-dibutyl-1, 3, 6, 8, 10, 13-hexaazacyclotetradecane-κ4N3,N6,N10,N13)bis(5-methyltetrazolato-j N)-nickel(II) from synchrotron data. / Kim, Dae Woong; Shin, Jong Won; Kim, Jin Hong; Moon, Dohyun; Ishida, Hiroyuki.

In: Acta Crystallographica Section E: Structure Reports Online, Vol. 71, No. 2, 01.02.2015, p. 173-175.

Research output: Contribution to journalArticle

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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 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) {\AA}] is shorter than the axial Ni - N bond length [2.2183 (11) {\AA}]. 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 inter-molecular 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.",
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AB - 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 inter-molecular 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.

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