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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.

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.

SUBMITTER: Kim DW

PROVIDER: S-EPMC4518977 | biostudies-literature |

REPOSITORIES: biostudies-literature

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trans-{1,8-Bis[(S)-1-phenyl-eth-yl]-1,3,6,8,10,13-hexa-aza-cyclo-tetra-deca-ne}bis(thio-cyanato--κN)copper(II).

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Project description:The structure of the title compound, [Cu(ClO4)2(C16H38N6)] has been determined from synchrotron data, ? = 0.62988?Å. The asymmetric unit comprises one half of the Cu(II) complex as the Cu(II) cation lies on an inversion center. It is coordinated by the four secondary N atoms of the macrocyclic ligand and the mutually trans O atoms of the two perchlorate ions in a tetra-gonally distorted octa-hedral geometry. The average equatorial Cu-N bond length is significantly shorter than the average axial Cu-O bond length [2.010?(4) and 2.569?(1)?Å, respectively]. Intra-molecular N-H?O hydrogen bonds between the macrocyclic ligand and uncoordinating O atoms of the perchlorate ligand stabilize the mol-ecular structure. In the crystal structure, an extensive series of inter-molecular N-H?O and C-H?O hydrogen bonds generate a three-dimensional network.

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Project description:The title compound, [Ni(C6H4NO2)2(C16H38N6)], was prepared through self-assembly of a nickel(II) aza-macrocyclic complex with isonicotinic acid. The Ni(II) atom is located on an inversion center and exhibits a distorted octa-hedral N4O2 coordination environment, with the four secondary N atoms of the aza-macrocyclic ligand in the equatorial plane [average Ni-Neq = 2.064 (11) Å] and two O atoms of monodentate isonicotinate anions in axial positions [Ni-Oax = 2.137 (1) Å]. Intra-molecular N-H⋯O hydrogen bonds between one of the secondary amine N atoms of the aza-macrocyclic ligand and the non-coordinating carboxyl-ate O atom of the anion stabilize the mol-ecular structure. Inter-molecular N-H⋯N hydrogen bonds, as well as π-π inter-actions between neighbouring pyridine rings, give rise to the formations of supra-molecular ribbons extending parallel to [001].

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Project description:The asymmetric unit of the title compound, [Zn(NCS)(C(12)H(7)ClN(2))(2)][Zn(NCS)(3)(C(12)H(7)ClN(2))], contains two cations and two anions. In the cations, the Zn(II) ions have distorted trigonal-bipyramidal environments formed by four N atoms from two 2-chloro-1,10-phenanthroline (cphen) ligands and one N atom from a thio-cyanate ligand. The Zn(II) atoms in the complex anions also have distorted trigonal-bipyramidal environments, formed by two N atoms from a cphen ligand and three N atoms from three thio-cyanato ligands. The crystal packing exhibits π-π inter-actions between the rings of the cphen ligands [shortest centroid-centroid distance = 3.586 (5) Å] and short inter-molecular S⋯Cl [3.395 (5) Å] and S⋯S [3.440 (4) Å] contacts.

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