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Volume 69 
Part 8 
Pages m466-m467  
August 2013  

Received 11 July 2013
Accepted 16 July 2013
Online 20 July 2013

Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.006 Å
R = 0.046
wR = 0.093
Data-to-parameter ratio = 20.0
Details
Open access

catena-Poly[[aquabis(3-chlorobenzoato-[kappa]2O,O')cadmium]-[mu]-N,N-diethylnicotinamide-[kappa]2N1:O]

aDepartment of Chemistry, Kafkas University, 36100 Kars, Turkey,bAksaray University, Science Education Department, 68100, Aksaray, Turkey,cDepartment of Physics, Sakarya University, 54187 Esentepe, Sakarya, Turkey, and dDepartment of Physics, Hacettepe University, 06800 Beytepe, Ankara, Turkey
Correspondence e-mail: merzifon@hacettepe.edu.tr

In the crystal of the title CdII polymeric complex, [Cd(C7H4ClO2)2(C10H14N2O)(H2O)]n, the CdII cation is chelated by two chlorobenzoate anions and coordinated by two N,N-diethylnicotinamide (DENA) ligands and one water molecule in a distorted NO6 pentagonal-bipyramidal geometry. The CdII cations are bridged by the pyridine N atom and carbonyl O atom of the DENA ligand to form a polymeric chain running along the b axis. Intermolecular O-H...O hydrogen bonds between coordinating water molecules and carboxylate groups link adjacent chains into layers parallel to the bc plane. [pi]-[pi] contacts between benzene rings [shortest centroid-centroid distance = 3.912 (2) Å] further stabilizes the crystal structure. In the molecule, weak C-H...O hydrogen bonds occur between the pyridine ring and carboxylate groups; the dihedral angles between the carboxylate groups and adjacent benzene rings are 4.6 (3) and 12.8 (3)°, while the benzene rings are oriented at a dihedral angle of 1.89 (13)°.

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: Çaylak Delibas et al. (2013[Çaylak Delibas, N., Necefoglu, H. & Hökelek, T. (2013). Acta Cryst. E69, m191-m192.]); 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 et al. (1995[Hökelek, T., Necefoglu, H. & Balci, M. (1995). Acta Cryst. C51, 2020-2023.]); Hökelek & Necefoglu (1996[Hökelek, T. & Necefoglu, H. (1996). Acta Cryst. C52, 1128-1131.]); Hökelek et al. (2009a[Hökelek, T., Yilmaz, F., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009a). Acta Cryst. E65, m955-m956.],b[Hökelek, T., Yilmaz, F., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009b). Acta Cryst. E65, m1328-m1329.],c[Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009c). Acta Cryst. E65, m1582-m1583.],d[Hökelek, T., Yilmaz, F., Tercan, B., Gürgen, F. & Necefoglu, H. (2009d). Acta Cryst. E65, m1416-m1417.],e[Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009e). Acta Cryst. E65, m627-m628.],f[Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009f). Acta Cryst. E65, m1037-m1038.],g[Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009g). Acta Cryst. E65, m1365-m1366.]); Hökelek et al. (2011[Hökelek, T., Saglam, E. G., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2011). Acta Cryst. E67, m28-m29.]); Necefoglu et al. (2010a[Necefoglu, H., Çimen, E., Tercan, B., Dal, H. & Hökelek, T. (2010a). Acta Cryst. E66, m334-m335.],b[Necefoglu, H., Çimen, E., Tercan, B., Dal, H. & Hökelek, T. (2010b). Acta Cryst. E66, m485-m486.]); Sertçelik et al. (2013[Sertçelik, M., Çaylak Delibas, N., Necefoglu, H. & Hökelek, T. (2013). Acta Cryst. E69, m290-m291.]).

[Scheme 1]

Experimental

Crystal data
  • [Cd(C7H4ClO2)2(C10H14N2O)(H2O)]

  • Mr = 619.76

  • Monoclinic, C 2/c

  • a = 25.1809 (5) Å

  • b = 7.0161 (3) Å

  • c = 30.6755 (6) Å

  • [beta] = 106.203 (3)°

  • V = 5204.2 (3) Å3

  • Z = 8

  • Mo K[alpha] radiation

  • [mu] = 1.09 mm-1

  • T = 296 K

  • 0.35 × 0.15 × 0.10 mm

Data collection
  • Bruker SMART BREEZE CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2012[Bruker (2012). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.823, Tmax = 0.897

  • 100329 measured reflections

  • 6531 independent reflections

  • 6170 reflections with I > 2[sigma](I)

  • Rint = 0.026

Refinement
  • R[F2 > 2[sigma](F2)] = 0.046

  • wR(F2) = 0.093

  • S = 1.35

  • 6531 reflections

  • 326 parameters

  • 4 restraints

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

  • [Delta][rho]max = 0.77 e Å-3

  • [Delta][rho]min = -1.02 e Å-3

Table 1
Selected bond lengths (Å)

Cd1-O1 2.504 (3)
Cd1-O2 2.323 (3)
Cd1-O3 2.421 (3)
Cd1-O4 2.360 (3)
Cd1-O5 2.410 (3)
Cd1-O6 2.314 (3)
Cd1-N1 2.305 (3)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O6-H61...O2i 0.85 (4) 1.94 (4) 2.753 (5) 160 (4)
O6-H62...O4i 0.86 (4) 2.11 (4) 2.838 (4) 142 (5)
C15-H15...O1 0.93 2.52 3.181 (5) 128
C19-H19...O3 0.93 2.47 3.130 (5) 128
Symmetry code: (i) -x+1, -y+2, -z.

Data collection: APEX2 (Bruker, 2012[Bruker (2012). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2012[Bruker (2012). APEX2, SAINT and SADABS. 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, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]); software used to prepare material for publication: WinGX (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]) 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: XU5721 ).


Acknowledgements

The authors acknowledge the Aksaray University, Science and Technology Application and Research Center, Aksaray, Turkey, for the use of the Bruker SMART BREEZE CCD diffractometer (purchased under grant No. 2010K120480 of the State of Planning Organization).

References

Bigoli, F., Braibanti, A., Pellinghelli, M. A. & Tiripicchio, A. (1972). Acta Cryst. B28, 962-966.  [CrossRef] [ChemPort] [IUCr Journals] [Web of Science]
Bruker (2012). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Çaylak Delibas, N., Necefoglu, H. & Hökelek, T. (2013). Acta Cryst. E69, m191-m192.  [CrossRef] [IUCr Journals]
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]
Greenaway, F. T., Pezeshk, A., Cordes, A. W., Noble, M. C. & Sorenson, J. R. J. (1984). Inorg. Chim. Acta, 93, 67-71.  [CrossRef] [ChemPort] [Web of Science]
Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009c). Acta Cryst. E65, m1582-m1583.  [CSD] [CrossRef] [IUCr Journals]
Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009e). Acta Cryst. E65, m627-m628.  [CSD] [CrossRef] [IUCr Journals]
Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009f). Acta Cryst. E65, m1037-m1038.  [CSD] [CrossRef] [IUCr Journals]
Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009g). Acta Cryst. E65, m1365-m1366.  [CrossRef] [IUCr Journals]
Hökelek, T. & Necefoglu, H. (1996). Acta Cryst. C52, 1128-1131.  [CSD] [CrossRef] [IUCr Journals]
Hökelek, T., Necefoglu, H. & Balci, M. (1995). Acta Cryst. C51, 2020-2023.  [CSD] [CrossRef] [IUCr Journals]
Hökelek, T., Saglam, E. G., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2011). Acta Cryst. E67, m28-m29.  [CrossRef] [IUCr Journals]
Hökelek, T., Yilmaz, F., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009a). Acta Cryst. E65, m955-m956.  [CSD] [CrossRef] [IUCr Journals]
Hökelek, T., Yilmaz, F., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009b). Acta Cryst. E65, m1328-m1329.  [CSD] [CrossRef] [IUCr Journals]
Hökelek, T., Yilmaz, F., Tercan, B., Gürgen, F. & Necefoglu, H. (2009d). Acta Cryst. E65, m1416-m1417.  [CrossRef] [IUCr Journals]
Krishnamachari, K. A. V. R. (1974). Am. J. Clin. Nutr. 27, 108-111.  [ChemPort] [PubMed]
Necefoglu, H., Çimen, E., Tercan, B., Dal, H. & Hökelek, T. (2010a). Acta Cryst. E66, m334-m335.  [CSD] [CrossRef] [IUCr Journals]
Necefoglu, H., Çimen, E., Tercan, B., Dal, H. & Hökelek, T. (2010b). Acta Cryst. E66, m485-m486.  [CrossRef] [IUCr Journals]
Sertçelik, M., Çaylak Delibas, N., Necefoglu, H. & Hökelek, T. (2013). Acta Cryst. E69, m290-m291.  [CrossRef] [IUCr Journals]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [IUCr Journals]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]


Acta Cryst (2013). E69, m466-m467   [ doi:10.1107/S160053681301965X ]

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