Received 1 March 2010
aDepartment of Chemistry, Kafkas University, 36100 Kars, Turkey,bDepartment of Physics, Karabük University, 78050 Karabük, Turkey,cDepartment of Chemistry, Faculty of Science, Anadolu University, 26470 Yenibaglar, Eskisehir, Turkey, and dDepartment of Physics, Hacettepe University, 06800 Beytepe, Ankara, Turkey
Correspondence e-mail: email@example.com
In the crystal structure of the title compound, [Cd(C8H7O2)2(C6H6N2O)2(H2O)]·H2O, the CdII cation is coordinated by two 4-methylbenzoate (PMB) anions, two isonicotinamide (INA) ligands and one water molecule in a distorted octahedral CdN2O4 geometry. One of PMB ions acts as a bidentate ligand while the other and the two INA are monodentate ligands. An O-HO hydrogen bond links the uncoordinated water molecule to the carboxyl groups of the complex. The dihedral angles between the carboxyl groups and the adjacent benzene rings are 10.28 (11) and 21.24 (9)°, while the two benzene rings and the two pyridine rings are oriented at dihedral angles of 6.90 (4) and 88.64 (4)°, respectively. In the crystal structure, O-HO and N-HO hydrogen bonds link the molecules into a supramolecular structure. A - contact between the benzene rings [centroid-centroid distance = 3.911 (1) Å] may further stabilize the crystal structure. Weak C-H interactions involving the pyridine rings also occur in the crystal structure.
For niacin, see: Krishnamachari (1974) and for the nicotinic acid derivative N,N-diethylnicotinamide, see: Bigoli et al. (1972). For related structures, see: Greenaway et al. (1984); Hökelek & Necefoglu (1996); Hökelek et al. (2009a,b,c,d).
Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999) and PLATON (Spek, 2009).
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU2732 ).
The authors are indebted to Anadolu University and the Medicinal Plants and Medicine Research Centre of Anadolu University, Eskisehir, Turkey, for the use of X-ray diffractometer. This work was supported financially by Kafkas University Research Fund (grant No. 2009-FEF-03).
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