Crystal structure of di-aqua-bis-(4-tert-butyl-benzoato-?O)bis-(nicotinamide-?N (1))cobalt(II) dihydrate.

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).

SUBMITTER: Ask?n GS 

PROVIDER: S-EPMC4992899 | biostudies-other | 2016 Jul

REPOSITORIES: biostudies-other