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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 [sigma](C-C) = 0.003 Å
Disorder in main residue
R = 0.019
wR = 0.048
Data-to-parameter ratio = 16.3
Details
Open access

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

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 CdII 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 CdII ion, completing the irregular coordination sphere of the seven ligand atoms. In the crystal, intermolecular O-H...O, N-H...O and weak C-H...O 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[Krishnamachari, K. A. V. R. (1974). Am. J. Clin. Nutr. 27, 108-111.]). For N,N-diethylnicotinamide, see: Bigoli et al. (1972[Bigoli, F., Braibanti, A., Pellinghelli, M. A. & Tiripicchio, A. (1972). Acta Cryst. B28, 962-966.]). For related structures, see: Greenaway et al. (1984[Greenaway, F. T., Pezeshk, A., Cordes, A. W., Noble, M. C. & Sorenson, J. R. J. (1984). Inorg. Chim. Acta, 93, 67-71.]); Hökelek & Necefoglu (1996[Hökelek, T. & Necefoglu, H. (1996). Acta Cryst. C52, 1128-1131.]); Hökelek et al. (2009a[Hökelek, T., Yilmaz, F., Tercan, B., Gürgen, F. & Necefoglu, H. (2009a). Acta Cryst. E65, m1416-m1417.],b[Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009b). Acta Cryst. E65, m627-m628.],c[Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009c). Acta Cryst. E65, m1037-m1038.],d[Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009d). Acta Cryst. E65, m1365-m1366.], 2010a[Hökelek, T., Süzen, Y., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2010a). Acta Cryst. E66, m782-m783.],b[Hökelek, T., Saglam, E. G., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2010b). Acta Cryst. E66, m1559-m1560.]); Zaman et al. (2012[Zaman, I. G., Çaylak Delibas, N., Necefoglu, H. & Hökelek, T. (2012). Acta Cryst. E68, m198-m199.]).

[Scheme 1]

Experimental

Crystal data
  • [Cd2(C8H7O2)4(C6H6N2O)2(H2O)2]

  • Mr = 1045.65

  • Triclinic, [P \overline 1]

  • a = 9.5935 (2) Å

  • b = 10.3084 (2) Å

  • c = 12.6606 (3) Å

  • [alpha] = 68.326 (3)°

  • [beta] = 74.999 (3)°

  • [gamma] = 66.916 (2)°

  • V = 1060.81 (5) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 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[Bruker (2005). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.687, Tmax = 0.741

  • 16908 measured reflections

  • 4169 independent reflections

  • 4085 reflections with I > 2[sigma](I)

  • Rint = 0.021

Refinement
  • R[F2 > 2[sigma](F2)] = 0.019

  • wR(F2) = 0.048

  • S = 1.05

  • 4169 reflections

  • 256 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 1.08 e Å-3

  • [Delta][rho]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-H...A D-H H...A D...A D-H...A
N2-H2A...O1ii 0.86 2.10 2.931 (2) 162
N2-H2B...O4i 0.86 2.14 2.963 (2) 161
O5-H5A...O3iii 0.87 1.89 2.761 (2) 177
O5-H5B...O6iv 0.84 1.87 2.689 (2) 165
C3A-H3A...O3i 0.93 2.39 3.303 (3) 169
C11-H11...O5iii 0.93 2.60 3.481 (2) 159
C17-H17...O4i 0.93 2.45 3.286 (2) 150
C21-H21...O3iii 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[Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: Mercury (Macrae et al., 2006[Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst. 39, 453-457.]); software used to prepare material for publication: WinGX (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]).


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

Bigoli, F., Braibanti, A., Pellinghelli, M. A. & Tiripicchio, A. (1972). Acta Cryst. B28, 962-966.  [CrossRef] [ChemPort] [details] [ISI]
Bruker (2005). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [ISI] [CrossRef] [ChemPort] [details]
Greenaway, F. T., Pezeshk, A., Cordes, A. W., Noble, M. C. & Sorenson, J. R. J. (1984). Inorg. Chim. Acta, 93, 67-71.  [CrossRef] [ChemPort] [ISI]
Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009b). Acta Cryst. E65, m627-m628.  [CSD] [CrossRef] [details]
Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009c). Acta Cryst. E65, m1037-m1038.  [CSD] [CrossRef] [details]
Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009d). Acta Cryst. E65, m1365-m1366.  [CrossRef] [details]
Hökelek, T. & Necefoglu, H. (1996). Acta Cryst. C52, 1128-1131.  [CSD] [CrossRef] [details]
Hökelek, T., Saglam, E. G., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2010b). Acta Cryst. E66, m1559-m1560.  [CrossRef] [details]
Hökelek, T., Süzen, Y., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2010a). Acta Cryst. E66, m782-m783.  [CSD] [CrossRef] [details]
Hökelek, T., Yilmaz, F., Tercan, B., Gürgen, F. & Necefoglu, H. (2009a). Acta Cryst. E65, m1416-m1417.  [CrossRef] [details]
Krishnamachari, K. A. V. R. (1974). Am. J. Clin. Nutr. 27, 108-111.  [ChemPort] [PubMed]
Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst. 39, 453-457.  [ISI] [CrossRef] [ChemPort] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Zaman, I. G., Çaylak Delibas, N., Necefoglu, H. & Hökelek, T. (2012). Acta Cryst. E68, m198-m199.  [CSD] [CrossRef] [details]


Acta Cryst (2012). E68, m1510-m1511   [ doi:10.1107/S1600536812047046 ]

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