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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-(thio-cyanato-κN)nickel(II) from synchrotron data.

Kim DW, Kim JJ, Shin JW, Kim JH, Moon D - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: Only half of the macrocyclic ligand N-H groups are involved in hydrogen bonding.The complex mol-ecules are connected via inter-molecular N-H⋯S hydrogen bonds into two symmetry-independent one-dimensional polymeric structures extending along the b-axis direction.One of the n-butyl substituents of the macrocycle exhibits conformational disorder with a refined occupancy ratio of 0.630:0.370.

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Affiliation: Department of Chemistry and Green-Nano Materials Research Center, Kyungpook National University, Daegu, 702-701, Republic of Korea.

ABSTRACT
The crystal structure of the title compound, [Ni(NCS)2(C16H38N6)], has been determined from synchrotron data. The asymmetric unit consists of two halves of the complex mol-ecules which have their Ni(II) atoms located on inversion centres. The Ni(II) ions show a tetra-gonally distorted octa-hedral coordination geometry, with four secondary amine N atoms of the aza-macrocyclic ligand in the equatorial plane and two N atoms of the thio-cyanate anions in the axial positions. The average equatorial Ni-N bond length [2.070 (5) Å] is shorter than the average axial Ni-N bond length [2.107 (18) Å]. Only half of the macrocyclic ligand N-H groups are involved in hydrogen bonding. The complex mol-ecules are connected via inter-molecular N-H⋯S hydrogen bonds into two symmetry-independent one-dimensional polymeric structures extending along the b-axis direction. One of the n-butyl substituents of the macrocycle exhibits conformational disorder with a refined occupancy ratio of 0.630:0.370.

No MeSH data available.


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View of the crystal packing, with N—H⋯S hydrogen bonds drawn as red dashed lines. H atoms have been omitted for clarity.
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fig2: View of the crystal packing, with N—H⋯S hydrogen bonds drawn as red dashed lines. H atoms have been omitted for clarity.

Mentions: The S atoms of the thio­cyanate groups form inter­molecular N—H⋯S hydrogen bonds with adjacent secondary amine groups of the aza­macrocyclic ligand, giving rise to two symmetry-independent one-dimensional polymeric chains propagating along the b-axis direction (Fig. 2 ▸ and Table 1 ▸).


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-(thio-cyanato-κN)nickel(II) from synchrotron data.

Kim DW, Kim JJ, Shin JW, Kim JH, Moon D - Acta Crystallogr E Crystallogr Commun (2015)

View of the crystal packing, with N—H⋯S hydrogen bonds drawn as red dashed lines. H atoms have been omitted for clarity.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4518977&req=5

fig2: View of the crystal packing, with N—H⋯S hydrogen bonds drawn as red dashed lines. H atoms have been omitted for clarity.
Mentions: The S atoms of the thio­cyanate groups form inter­molecular N—H⋯S hydrogen bonds with adjacent secondary amine groups of the aza­macrocyclic ligand, giving rise to two symmetry-independent one-dimensional polymeric chains propagating along the b-axis direction (Fig. 2 ▸ and Table 1 ▸).

Bottom Line: Only half of the macrocyclic ligand N-H groups are involved in hydrogen bonding.The complex mol-ecules are connected via inter-molecular N-H⋯S hydrogen bonds into two symmetry-independent one-dimensional polymeric structures extending along the b-axis direction.One of the n-butyl substituents of the macrocycle exhibits conformational disorder with a refined occupancy ratio of 0.630:0.370.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry and Green-Nano Materials Research Center, Kyungpook National University, Daegu, 702-701, Republic of Korea.

ABSTRACT
The crystal structure of the title compound, [Ni(NCS)2(C16H38N6)], has been determined from synchrotron data. The asymmetric unit consists of two halves of the complex mol-ecules which have their Ni(II) atoms located on inversion centres. The Ni(II) ions show a tetra-gonally distorted octa-hedral coordination geometry, with four secondary amine N atoms of the aza-macrocyclic ligand in the equatorial plane and two N atoms of the thio-cyanate anions in the axial positions. The average equatorial Ni-N bond length [2.070 (5) Å] is shorter than the average axial Ni-N bond length [2.107 (18) Å]. Only half of the macrocyclic ligand N-H groups are involved in hydrogen bonding. The complex mol-ecules are connected via inter-molecular N-H⋯S hydrogen bonds into two symmetry-independent one-dimensional polymeric structures extending along the b-axis direction. One of the n-butyl substituents of the macrocycle exhibits conformational disorder with a refined occupancy ratio of 0.630:0.370.

No MeSH data available.


Related in: MedlinePlus