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Volume 66 
Part 4 
Pages m392-m393  
April 2010  

Received 1 March 2010
Accepted 4 March 2010
Online 13 March 2010

Key indicators
Single-crystal X-ray study
T = 102 K
Mean [sigma](C-C) = 0.002 Å
R = 0.020
wR = 0.053
Data-to-parameter ratio = 17.7
Details
Open access

Aquabis(isonicotinamide-[kappa]N1)bis(4-methylbenzoato)-[kappa]O;[kappa]2O,O'-cadmium(II) monohydrate

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 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-H...O 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-H...O and N-H...O hydrogen bonds link the molecules into a supramolecular structure. A [pi]-[pi] contact between the benzene rings [centroid-centroid distance = 3.911 (1) Å] may further stabilize the crystal structure. Weak C-H...[pi] interactions involving the pyridine rings also occur in the crystal structure.

Related literature

For niacin, see: Krishnamachari (1974[Krishnamachari, K. A. V. R. (1974). Am. J. Clin. Nutr. 27, 108-111.]) and for the nicotinic acid derivative 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.]).

[Scheme 1]

Experimental

Crystal data
  • [Cd(C8H7O2)2(C6H6N2O)2(H2O)]·H2O

  • Mr = 662.97

  • Triclinic, [P \overline 1]

  • a = 9.5032 (2) Å

  • b = 12.3543 (3) Å

  • c = 13.6134 (3) Å

  • [alpha] = 78.278 (3)°

  • [beta] = 69.776 (2)°

  • [gamma] = 71.746 (3)°

  • V = 1416.18 (6) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.83 mm-1

  • T = 102 K

  • 0.40 × 0.20 × 0.15 mm

Data collection
  • Bruker Kappa APEXII CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2005[Bruker (2005). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.819, Tmax = 0.881

  • 25922 measured reflections

  • 7154 independent reflections

  • 6962 reflections with I > 2[sigma](I)

  • Rint = 0.021

Refinement
  • R[F2 > 2[sigma](F2)] = 0.020

  • wR(F2) = 0.053

  • S = 1.14

  • 7154 reflections

  • 404 parameters

  • H atoms treated by a mixture of independent and constrained refinement

  • [Delta][rho]max = 0.56 e Å-3

  • [Delta][rho]min = -0.38 e Å-3

Table 1
Selected bond lengths (Å)

Cd1-O1 2.2478 (11)
Cd1-O3 2.4263 (11)
Cd1-O4 2.3794 (11)
Cd1-O7 2.2947 (11)
Cd1-N1 2.3295 (12)
Cd1-N3 2.3671 (13)

Table 2
Hydrogen-bond geometry (Å, °)

Cg3 and Cg4 are the centroids of the N1/C17-C21 and N3/C23-C27 rings, respectively.

D-H...A D-H H...A D...A D-H...A
N2-H21...O5i 0.85 (2) 2.05 (2) 2.8990 (19) 177 (2)
N2-H22...O6ii 0.87 (3) 2.10 (3) 2.948 (2) 163 (2)
N4-H41...O8iii 0.87 (2) 1.99 (2) 2.822 (2) 160 (2)
N4-H42...O6iv 0.86 (2) 2.05 (2) 2.8979 (18) 171 (2)
O7-H71...O2v 0.79 (3) 1.93 (3) 2.7186 (19) 175 (2)
O7-H72...O3ii 0.80 (3) 1.97 (3) 2.7690 (18) 174 (3)
O8-H81...O4 0.79 (3) 2.21 (3) 2.8767 (18) 143 (3)
O8-H82...O1 0.80 (3) 1.93 (3) 2.7269 (18) 169 (3)
C6-H6...Cg4vi 0.93 2.82 3.720 (2) 163
C14-H14...Cg3vii 0.93 2.78 3.6840 (19) 164
Symmetry codes: (i) -x+1, -y+1, -z-1; (ii) -x, -y, -z; (iii) -x, -y, -z+1; (iv) -x, -y-1, -z+1; (v) -x+1, -y, -z; (vi) x+1, y, z; (vii) x-1, y, 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: ORTEP-3 for Windows (Farrugia, 1997[Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.]); software used to prepare material for publication: WinGX (Farrugia, 1999[Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.]) and PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU2732 ).


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 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. (1997). J. Appl. Cryst. 30, 565.  [CrossRef] [details]
Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.  [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.  [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]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [details]


Acta Cryst (2010). E66, m392-m393   [ doi:10.1107/S1600536810008366 ]

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