Abstract
In the crystal structure of the title com-pound, [Ni(NCS)2(CH3CN)2(C12H9NO)2] or Ni(NCS)2(4-benzoyl-pyridine)2(aceto-nitrile)2, the NiII ions are octa-hedrally coordinated by the N atoms of two thio-cyanate anions, two 4-benzoyl-pyridine ligands and two aceto-nitrile mol-ecules into discrete com-plexes that are located on centres of inversion. In the crystal, the discrete com-plexes are linked by centrosymmetric pairs of weak C-H⋯S hydrogen bonds into chains. Thermogravimetric measurements prove that, upon heating, the title com-plex loses the two aceto-nitrile ligands and transforms into a new crystalline modification of the chain com-pound [Ni(NCS)2(4-benzoyl-pyridine)2], which is different from that of the corresponding CoII, NiII and CdII coordination polymers reported in the literature. IR spectroscopic investigations indicate the presence of bridging thio-cyanate anions but the powder pattern cannot be indexed and, therefore, this structure is unknown.
Highlights
Chemical contextThe synthesis of new coordination compounds is performed in solution, which in some cases leads to inhomogenous samples or some, e.g. metastable compounds, formed by kinetic control which can be overlooked
Coordination is found in [Cd(NCS)2(4-benzoylpyridine)2] (Neumann et al, 2018)
In the course of this project, we were able to prepare crystals from acetonitrile, which were characterized by singlecrystal structure analysis, which proves that the title compound consists of discrete complexes with the composition Ni(NCS)2(4-benzoylpyridine)2(acetonitrile
Summary
The synthesis of new coordination compounds is performed in solution, which in some cases leads to inhomogenous samples or some, e.g. metastable compounds, formed by kinetic control which can be overlooked. If the X-ray powder diffraction pattern of the residue formed after the first mass loss is compared with that calculated for [Ni(NCS)2(4-benzoylpyridine)2] reported in the literature, it is obvious that a crystalline phase has been formed (Fig. S1 in the supporting information). This new form is different from [Cd(NCS)2(4-benzoylpyridine)2], indicating that a new isomeric or polymorphic form is obtained. The value of the CN stretching vibration of this form (2113 cmÀ1) is very different from that of the title compound (2080 cmÀ1) but comparable to that observed in the known modification of [Ni(NCS)2(4-benzoylpyridine)2] (2121 cmÀ1) reported in the literature (Jochim et al, 2018), which indicates a similar thiocyanate coordination The dihedral angle between the carbonyl plane (C13/C16/C17/O11) and that of the phenyl (C17–C22) ring is 22.2 (2), and that between the planes of the pyridine ring (N11/C11–15) and the carbonyl group (C13/C16/C17/O11) is 33.7 (2), which shows that the 4-benzoylpyridine ligand is not coplanar
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