Di-aqua-bis-(nicotinamide-κN (1))bis-(thio-cyanato-κN)nickel(II).

Deepanjali Pandey,Gopal K Mehrotra,Shahid S Narvi,Raymond J Butcher

doi:10.1107/s1600536814006771

Abstract

In the title complex, [Ni(NCS)2(C6H6N2O)2(H2O)2], the NiII ion is located on an inversion center and is coordinated in a distorted octahedral environment by two N atoms from two nicotinamide ligands and two water molecules in the equatorial plane, and two N atoms from two thiocyanate anions in the axial positions, all acting as monodentate ligands. In the crystal, weak N—H⋯S hydrogen bonds between the amino groups and the thiocyanate anions form an R 4 2(8) motif. The complex molecules are linked by O—H⋯O, O—H⋯S, and N—H⋯S hydrogen bonds into a three-dimensional supramolecular structure. Weak π–π interactions between the pyridine rings is also found [centroid–centroid distance = 3.8578 (14) Å].

Highlights

Z=1 Mo K radiation = 1.27 mmÀ1 T = 123 K 0.48 Â 0.32 Â 0.26 mm 8114 measured reflections 4752 independent reflections 3477 reflections with I > 2(I) Rint = 0.032
In the title complex, [Ni(NCS)2(C6H6N2O)2(H2O)2], the NiII ion is located on an inversion center and is coordinated in a distorted octahedral environment by two N atoms from two nicotinamide ligands and two water molecules in the equatorial plane, and two N atoms from two thiocyanate anions in the axial positions, all acting as monodentate ligands
The complex molecules are linked by O—HÁ Á ÁO, O—HÁ Á ÁS, and N—HÁ Á ÁS hydrogen bonds into a three-dimensional supramolecular structure

Summary

Agilent Xcalibur Ruby CCD diffractometer

Key indicators: single-crystal X-ray study; T = 123 K; mean (C–C) = 0.003 A; R factor = 0.046; wR factor = 0.125; data-to-parameter ratio = 36.0. In the title complex, [Ni(NCS)2(C6H6N2O)2(H2O)2], the NiII ion is located on an inversion center and is coordinated in a distorted octahedral environment by two N atoms from two nicotinamide ligands and two water molecules in the equatorial plane, and two N atoms from two thiocyanate anions in the axial positions, all acting as monodentate ligands. Weak N—HÁ Á ÁS hydrogen bonds between the amino groups and the thiocyanate anions form an R24(8) motif. The complex molecules are linked by O—HÁ Á ÁO, O—HÁ Á ÁS, and N—HÁ Á ÁS hydrogen bonds into a three-dimensional supramolecular structure.

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