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.
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.
Department of Chemistry and Green-Nano Materials Research Center, Kyungpook National University, Daegu, 702-701, Republic of Korea.
Dae-Woong
DW
Kim
Department of Applied Chemistry, College of Engineering, Kyungpook National University, Daegu, 702-701, Republic of Korea.
Jong Jin
JJ
Kim
Beamline Department, Pohang Accelerator Laboratory 80, Jigokro-127-beongil, Nam-Gu Pohang, Gyeongbuk 790-784, South Korea.
Jong Won
JW
Shin
Beamline Department, Pohang Accelerator Laboratory 80, Jigokro-127-beongil, Nam-Gu Pohang, Gyeongbuk 790-784, South Korea.
Jin Hong
JH
Kim
Beamline Department, Pohang Accelerator Laboratory 80, Jigokro-127-beongil, Nam-Gu Pohang, Gyeongbuk 790-784, South Korea.
Dohyun
D
Moon
Jahn–Teller distortion; aza­macrocyclic ligand; crystal structure; hydrogen bonding; sodium thio­cyanate; synchrotron data