Diaqua­bis(N,N-diethyl­nicotinamide-κN1)bis­(4-methyl­benzoato-κO)cobalt(II)

Necefoğlu, H.; Çimen, E.; Tercan, B.; Ermiş, E.; Hökelek, T.

doi:10.1107/S1600536810013954

Volume 66
Part 5
Pages m556-m557
May 2010

Received 4 April 2010
Accepted 15 April 2010
Online 21 April 2010

Key indicators
Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
R = 0.038
wR = 0.090
Data-to-parameter ratio = 19.2
Details

Diaquabis(N,N-diethylnicotinamide-N¹)bis(4-methylbenzoato-O)cobalt(II)

Hacali Necefoglu,^a Efdal Çimen,^a Baris Tercan,^b Emel Ermis ^c and Tuncer Hökelek ^d ^*

^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: merzifon@hacettepe.edu.tr

In the centrosymmetric mononuclear title complex, [Co(C₈H₇O₂)₂(C₁₀H₁₄N₂O)₂(H₂O)₂], the Co^II ion is located on an inversion center. The asymmetric unit contains one 4-methylbenzoate (PMB) anion, one N,N-diethylnicotinamide (DENA) ligand and one coordinated water molecule. The four O atoms in the equatorial plane around the Co^II ion form a slightly distorted square-planar arrangement, while the slightly distorted octahedral coordination is completed by the two pyridine N atoms of the DENA ligands in the axial positions. The dihedral angle between the carboxylate group and the attached benzene ring is 3.73 (14)°, while the pyridine and benzene rings are oriented at a dihedral angle of 77.28 (6)°. In the crystal structure, intermolecular O-HO and C-HO hydrogen bonds link the molecules into a two-dimensional network parallel to (001). The structure is further stabilized by [pi] - [pi] contacts between the pyridine rings [centroid-centroid distance = 3.544 (1) Å] and weak C-H [pi] interactions involving the benzene ring.

Related literature

For niacin, see: Krishnamachari (1974), and for the nicotinic acid derivative N,N-diethylnicotinamide, see: Bigoli et al. (1972). For related structures, see: Hökelek et al. (1996, 2009a,b,c); Hökelek & Necefoglu (1998); Necefoglu et al. (2010).

Experimental

Crystal data

[Co(C₈H₇O₂)₂(C₁₀H₁₄N₂O)₂(H₂O)₂]
M_r = 721.70
Triclinic, $[P \overline 1]$
a = 7.2791 (2) Å
b = 8.5453 (2) Å
c = 16.0438 (4) Å
= 84.090 (3)°
= 77.583 (3)°
= 67.271 (2)°
V = 898.71 (4) Å³
Z = 1
Mo K radiation
= 0.53 mm^-1
T = 100 K
0.35 × 0.25 × 0.15 mm

Data collection

Bruker Kappa APEXII CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2005) T_min = 0.852, T_max = 0.922
15243 measured reflections
4484 independent reflections
3821 reflections with I > 2(I)
R_int = 0.025

Refinement

R[F² > 2(F²)] = 0.038
wR(F²) = 0.090
S = 1.04
4484 reflections
234 parameters
3 restraints
H atoms treated by a mixture of independent and constrained refinement
_max = 0.86 e Å^-3
_min = -0.55 e Å^-3

Table 1
Selected bond lengths (Å)

Co1-O2	2.0885 (12)
Co1-O4	2.1209 (12)
Co1-N1	2.1439 (14)

Table 2
Hydrogen-bond geometry (Å, °)

Cg1 is the centroid of the C2-C7 ring.

D-HA	D-H	HA	DA	D-HA
O4-H41O1ⁱ	1.00 (2)	1.69 (2)	2.6443 (18)	160 (3)
O4-H42O3ⁱⁱ	0.89 (2)	1.88 (2)	2.7557 (18)	170 (2)
C6-H6O1	0.93	2.40	3.249 (3)	152
C11-H11O1	0.93	2.42	3.339 (2)	168
C17-H17ACg1ⁱⁱⁱ	0.97	2.95	3.594 (2)	125
Symmetry codes: (i) -x, -y, -z; (ii) -x+1, -y, -z; (iii) x-1, y+1, z.

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: Mercury (Macrae et al., 2006); 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: CI5076 ).

Acknowledgements

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 the Scientific and Technological Research Council of Turkey (grant No. 108 T657).

References

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