title: Synthesis, structures, magnetic, and theoretical investigations of layered Co and Ni thiocyanate coordination polymers.
abstract: Reaction of cobalt(ii) and nickel(ii) thiocyanate with ethylisonicotinate leads to the formation of [M(NCS)2(ethylisonicotinate)2]nwith M = Co (2-Co) and M = Ni (2-Ni), which can also be obtained by thermal decomposition of M(NCS)2(ethylisonicotinate)4(M = Co (1-Co), Ni (1-Ni)). The crystal structure of 2-Ni was determined by single crystal X-ray diffraction. The Ni(ii) cations are octahedrally coordinated by two N and two S bonding thiocyanate anions and two ethylisonicotinate ligands and are linked by pairs of anionic ligands into dimers, that are connected into layers by single thiocyanate bridges. The crystal structure of 2-Co was refined by Rietveld analysis and is isostructural to 2-Ni. For both compounds ferromagnetic ordering is observed at 8.7 K (2-Ni) and at 1.72 K (2-Co), which was also confirmed by specific heat measurements. Similar measurements on [Co(NCS)2(4-acetylpyridine)2]nthat exhibits the same layer topology also prove magnetic ordering at 1.33 K. Constrained DFT calculations (CDFT) support the ferromagnetic interactions within the layers. The calculated exchange constants in 2-Ni were used to simulate the susceptibility by quantum Monte Carlo method. The single-ion magnetic anisotropy of the metal ions has been investigated by CASSCF/CASPT2 calculations indicating significant differences between 2-Ni and 2-Co.
authors: Institut für Anorganische Chemie, Christian-Albrechts-Universität zu Kiel, Max-Eyth-Straße 2, 24118 Kiel, Germany. cnaether@ac.uni-kiel.de.
authors: Stefan
authors: S
authors: Suckert
authors: Institute of Physics, Jagiellonian University, Łojasiewicza 11, 30-348 Krakow, Poland.
authors: Michał
authors: M
authors: Rams
authors: Institut für Anorganische und Analytische Chemie, Universität Jena, Humboldtstr. 8, 07743 Jena, Germany.
authors: Michael
authors: M
authors: Böhme
authors: Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.
authors: Luzia S
authors: LS
authors: Germann
authors: Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.
authors: Robert E
authors: RE
authors: Dinnebier
authors: Institut für Anorganische und Analytische Chemie, Universität Jena, Humboldtstr. 8, 07743 Jena, Germany.
authors: Winfried
authors: W
authors: Plass
authors: Institut für Anorganische Chemie, Christian-Albrechts-Universität zu Kiel, Max-Eyth-Straße 2, 24118 Kiel, Germany. cnaether@ac.uni-kiel.de.
authors: Julia
authors: J
authors: Werner
authors: Institut für Anorganische Chemie, Christian-Albrechts-Universität zu Kiel, Max-Eyth-Straße 2, 24118 Kiel, Germany. cnaether@ac.uni-kiel.de.
authors: Christian
authors: C
authors: Näther