Bis(μ-4-methyl­benzoato)-κ3O,O′:O;κ3O:O,O′-bis­[aqua­(4-methyl­benzoato-κ2O,O′)(nicotinamide-κN1)cadmium]

Dincel, Ö.; Tercan, B.; Çimen, E.; Necefoğlu, H.; Hökelek, T.

doi:10.1107/S1600536812047046

Volume 68
Part 12
Pages m1510-m1511
December 2012

Received 12 November 2012
Accepted 15 November 2012
Online 24 November 2012

Key indicators
Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R = 0.019
wR = 0.048
Data-to-parameter ratio = 16.3
Details

Bis(-4-methylbenzoato)-³O,O':O;³O:O,O'-bis[aqua(4-methylbenzoato-²O,O')(nicotinamide-N¹)cadmium]

Öznur Dincel,^a Baris Tercan,^a Efdal Çimen,^b Hacali Necefoglu ^b and Tuncer Hökelek ^c ^*

^aDepartment of Physics, Karabük University, 78050 Karabük, Turkey,^bDepartment of Chemistry, Kafkas University, 36100 Kars, Turkey, and ^cDepartment of Physics, Hacettepe University, 06800 Beytepe, Ankara, Turkey
Correspondence e-mail: merzifon@hacettepe.edu.tr

In the dinuclear centrosymmetric title compound, [Cd₂(C₈H₇O₂)₄(C₆H₆N₂O)₂(H₂O)₂], the Cd^II ion is chelated by two carboxylate groups from 4-methylbenzoate anions, and is further coordinated by one nicotinamide and one water molecule; a carboxylate O atom from an adjacent 4-methylbenzoate anion bridges to the Cd^II ion, completing the irregular coordination sphere of the seven ligand atoms. In the crystal, intermolecular O-HO, N-HO and weak C-HO hydrogen bonds link the molecules into a three-dimensional network. The methylbenzene moiety of one bridging 4-methylbenzoate anion is disordered over two orientations of equal occupancy.

Related literature

For niacin, see: Krishnamachari (1974). For 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, 2010a,b); Zaman et al. (2012).

Experimental

Crystal data

[Cd₂(C₈H₇O₂)₄(C₆H₆N₂O)₂(H₂O)₂]
M_r = 1045.65
Triclinic, $[P \overline 1]$
a = 9.5935 (2) Å
b = 10.3084 (2) Å
c = 12.6606 (3) Å
= 68.326 (3)°
= 74.999 (3)°
= 66.916 (2)°
V = 1060.81 (5) Å³
Z = 1
Mo K radiation
= 1.07 mm^-1
T = 100 K
0.36 × 0.31 × 0.28 mm

Data collection

Bruker APEXII CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2005) T_min = 0.687, T_max = 0.741
16908 measured reflections
4169 independent reflections
4085 reflections with I > 2(I)
R_int = 0.021

Refinement

R[F² > 2(F²)] = 0.019
wR(F²) = 0.048
S = 1.05
4169 reflections
256 parameters
H-atom parameters constrained
_max = 1.08 e Å^-3
_min = -0.72 e Å^-3

Table 1
Selected bond lengths (Å)

Cd1-O1	2.6353 (13)
Cd1-O2	2.2722 (13)
Cd1-O2ⁱ	2.5273 (12)
Cd1-O3	2.3739 (13)
Cd1-O4	2.3403 (13)
Cd1-O5	2.2987 (13)
Cd1-N1	2.3243 (15)
Symmetry code: (i) -x+2, -y+2, -z+1.

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
N2-H2AO1ⁱⁱ	0.86	2.10	2.931 (2)	162
N2-H2BO4ⁱ	0.86	2.14	2.963 (2)	161
O5-H5AO3ⁱⁱⁱ	0.87	1.89	2.761 (2)	177
O5-H5BO6^iv	0.84	1.87	2.689 (2)	165
C3A-H3AO3ⁱ	0.93	2.39	3.303 (3)	169
C11-H11O5ⁱⁱⁱ	0.93	2.60	3.481 (2)	159
C17-H17O4ⁱ	0.93	2.45	3.286 (2)	150
C21-H21O3ⁱⁱⁱ	0.93	2.51	3.352 (3)	150
Symmetry codes: (i) -x+2, -y+2, -z+1; (ii) x, y+1, z; (iii) -x+1, -y+2, -z+1; (iv) x, 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, 2012).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU5651 ).

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 the X-ray diffractometer. This work was supported financially by Kafkas University Research Fund (grant No. 2009-FEF-03).

References

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