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Volume 69 
Part 7 
Pages m389-m390  
July 2013  

Received 6 June 2013
Accepted 7 June 2013
Online 15 June 2013

Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.003 Å
R = 0.020
wR = 0.052
Data-to-parameter ratio = 14.6
Details
Open access

Di-[mu]-nicotinamide-[kappa]2N1:O;[kappa]2O:N1-bis[aquabis(3-chlorobenzoato-[kappa]2O,O')cadmium]

aDepartment of Chemistry, Kafkas University, 36100 Kars, Turkey,bAksaray University, Department of Physics, 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 centrosymmetric dinuclear title compound, [Cd2(C7H4ClO2)4(C6H6N2O)2(H2O)2], the CdII atom is coordinated by one N atom from one bridging nicotinamide ligand and one O atom from another symmetry-related bridging nicotinamide ligand, four O atoms from two 3-chlorobenzoate ligands and one water molecule in an irregular geometry. The dihedral angles between the carboxylate groups and the adjacent benzene rings are 6.98 (12) and 2.42 (13)°, while the benzene rings are oriented at a dihedral angle of 4.33 (6)°. Intermolecular O-H...O, N-H...O and weak C-H...O hydrogen bonds link the molecules into a three-dimensional network. [pi]-[pi] interactions, indicated by short centroid-centroid distances [3.892 (1) Å between the pyridine rings and 3.683 (1) Å between the benzene rings] further stabilize the structure.

Related literature

For niacin, see: Krishnamachari (1974[Krishnamachari, K. A. V. R. (1974). Am. J. Clin. Nutr. 27, 108-111.]). 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: Hökelek et al. (2009a[Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009a). Acta Cryst. E65, m1365-m1366.],b[Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009b). Acta Cryst. E65, m651-m652.], 2010a[Hökelek, T., Süzen, Y., Tercan, B., Tenlik, E. & Necefoglu, H. (2010a). Acta Cryst. E66, m784-m785.],b[Hökelek, T., Saka, G., Tercan, B., Tenlik, E. & Necefoglu, H. (2010b). Acta Cryst. E66, m1135-m1136.]); Necefoglu et al. (2011a[Necefoglu, H., Özbek, F. E., Öztürk, V., Tercan, B. & Hökelek, T. (2011a). Acta Cryst. E67, m887-m888.],b[Necefoglu, H., Özbek, F. E., Öztürk, V., Adigüzel, V. & Hökelek, T. (2011b). Acta Cryst. E67, m1128-m1129.]); Greenaway et al. (1984[Greenaway, F. T., Pazeshk, A., Cordes, A. W., Noble, M. C. & Sorenson, J. R. J. (1984). Inorg. Chim. Acta, 93, 67-71.]).

[Scheme 1]

Experimental

Crystal data
  • [Cd2(C7H4ClO2)4(C6H6N2O)2(H2O)2]

  • Mr = 1127.32

  • Triclinic, [P \overline 1]

  • a = 7.5835 (2) Å

  • b = 12.3652 (3) Å

  • c = 12.4893 (3) Å

  • [alpha] = 66.878 (2)°

  • [beta] = 78.678 (3)°

  • [gamma] = 83.222 (3)°

  • V = 1055.02 (5) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 1.33 mm-1

  • T = 296 K

  • 0.38 × 0.24 × 0.12 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 = 0.689, Tmax = 0.853

  • 18369 measured reflections

  • 4310 independent reflections

  • 4106 reflections with I > 2[sigma](I)

  • Rint = 0.020

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

  • wR(F2) = 0.052

  • S = 1.09

  • 4310 reflections

  • 296 parameters

  • 103 restraints

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

  • [Delta][rho]max = 0.50 e Å-3

  • [Delta][rho]min = -0.31 e Å-3

Table 1
Selected bond lengths (Å)

Cd1-O1 2.3234 (14)
Cd1-O2 2.4800 (13)
Cd1-O3 2.5447 (15)
Cd1-O4 2.3110 (16)
Cd1-O5i 2.3175 (12)
Cd1-O6 2.3019 (14)
Cd1-N1 2.3384 (14)
Symmetry code: (i) -x+1, -y+2, -z+1.

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N2-H21...O3i 0.83 (3) 2.26 (2) 3.026 (2) 155 (2)
N2-H22...O2ii 0.83 (2) 2.09 (2) 2.913 (2) 170 (2)
O6-H61...O1iii 0.85 (4) 2.15 (4) 2.897 (2) 146 (3)
O6-H62...O3iii 0.81 (3) 1.94 (3) 2.710 (2) 158 (3)
C8-H8...O5i 0.93 2.43 3.158 (2) 135
C10-H10...O2ii 0.93 2.54 3.403 (3) 154
Symmetry codes: (i) -x+1, -y+2, -z+1; (ii) -x, -y+2, -z+1; (iii) -x+1, -y+1, -z+1.

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: BQ2387 ).


Acknowledgements

The authors acknowledge the Aksaray University Science and Technology Application and Research Center, Aksaray, Turkey, for 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.
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]
Greenaway, F. T., Pazeshk, 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. (2009a). Acta Cryst. E65, m1365-m1366.  [CrossRef] [IUCr Journals]
Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009b). Acta Cryst. E65, m651-m652.  [CSD] [CrossRef] [IUCr Journals]
Hökelek, T., Saka, G., Tercan, B., Tenlik, E. & Necefoglu, H. (2010b). Acta Cryst. E66, m1135-m1136.  [CSD] [CrossRef] [IUCr Journals]
Hökelek, T., Süzen, Y., Tercan, B., Tenlik, E. & Necefoglu, H. (2010a). Acta Cryst. E66, m784-m785.  [CSD] [CrossRef] [IUCr Journals]
Krishnamachari, K. A. V. R. (1974). Am. J. Clin. Nutr. 27, 108-111.  [ChemPort] [PubMed]
Necefoglu, H., Özbek, F. E., Öztürk, V., Adigüzel, V. & Hökelek, T. (2011b). Acta Cryst. E67, m1128-m1129.  [CSD] [CrossRef] [IUCr Journals]
Necefoglu, H., Özbek, F. E., Öztürk, V., Tercan, B. & Hökelek, T. (2011a). Acta Cryst. E67, m887-m888.  [CSD] [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, m389-m390   [ doi:10.1107/S1600536813015948 ]

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