Abstract
The asymmetric unit of the mononuclear cobalt complex, [Co(C11H13O2)2(C6H6N2O)2(H2O)2]·2H2O, contains one half of the complex mol-ecule, one coordinating and one non-coordinating water mol-ecule, one 4-tert-butyl-benzoate (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 octa-hedral coordination completed by the two pyridine N atoms of the NA ligands at distances of 2.1638 (11) Å. The coordinating water mol-ecules are hydrogen bonded to the carboxyl O atoms [O ⋯ O = 2.6230 (17) Å], enclosing an S(6) hydrogen-bonding motif, while inter-molecular O-H⋯O hydrogen bonds link two of the non-coordinating water mol-ecules to the coordinating water mol-ecules and NA anions. The dihedral angle between the planar carboxyl-ate 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 mol-ecules, enclosing R 2 (2)(8), R 2 (2)(10) and R 4 (4)(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).
Highlights
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
Summary
Nicotinamide (NA) is one form of niacin. A deficiency of this vitamin leads to loss of copper from the body: a condition known as pellagra disease. The structure–function–coordination relationships of the arylcarboxylate ion in CoII complexes of benzoic acid derivatives may change depending on the nature and position of the substituent groups on the benzene ring, the nature of the additional ligand molecule or solvent, and the pH and temperature of synthesis (Shnulin et al, 1981; Nadzhafov et al., 1981; Antsyshkina et al, 1980; Adiwidjaja et al, 1978). When pyridine and its derivatives are used instead of water molecules, the structure is completely different (Catterick et al., 1974). In this context, we synthesized a CoII-containing compound with 4-tert-butylbenzoate (TBB) and NA ligands, namely diaquabis(4-tert-butylbenzoato-O)bis(nicotinamideN1)cobalt(II) dihydrate, [Co(C11H13O2)2(C6H6N2O).
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