Crystal structure of diaquabis(4-tert-butylbenzoato-κO)bis(nicotinamide-κN1)cobalt(II) dihydrate

Acta Crystallographica Section E: Crystallographic Communications

Hacali Necefoğlu¹  Safiye Özkaya¹  Gülçin Şefiye Aşkın²  Tuncer Hökelek²  Raziye Çatak Çelik³ 

[1] Department of Chemistry, Kafkas University, 36100 Kars, Turkey;Department of Physics, Hacettepe University, 06800 Beytepe, Ankara, Turkey;Scientific and Technological Application and Research Center, Aksaray University, 68100, Aksaray, Turkey;

关键词: crystal structure;    cobalt(II);    transition metal complexes;    benzoic acid;    nicotinamide;   

DOI  :  10.1107/S2056989016008689

来源: DOAJ

【 摘 要 】

The asymmetric unit of the mononuclear cobalt complex, [Co(C11H13O2)2(C6H6N2O)2(H2O)2]·2H2O, contains one half of the complex molecule, one coordinating and one non-coordinating water molecule, one 4-tert-butylbenzoate (TBB) ligand and one nicotinamide (NA) ligand; the Co atom lies on an inversion centre. All ligands coordinating to the Co atom are monodentate. The four nearest O atoms around the Co atom form a slightly distorted square-planar arrangement, with the distorted octahedral coordination completed by the two pyridine N atoms of the NA ligands at distances of 2.1638 (11) Å. The coordinating water molecules are hydrogen bonded to the carboxyl O atoms [O ... O = 2.6230 (17) Å], enclosing an S(6) hydrogen-bonding motif, while intermolecular O—H...O hydrogen bonds link two of the non-coordinating water molecules to the coordinating water molecules and NA anions. The dihedral angle between the planar carboxylate group and the adjacent benzene ring is 29.09 (10)°, while the benzene and pyridine rings are oriented at a dihedral angle of 88.53 (4)°. In the crystal, O—H...O and N—H...O hydrogen bonds link the molecules, enclosing R22(8), R22(10) and R44(12) ring motifs, forming layers parallel to (001). The C and H atoms of the tert-butyl group of the TBB ligand are disordered over two sets of sites with an occupancy ratio of 0.631 (5):0.369 (5).

【 授权许可】

Unknown