[Journal logo]

Volume 64 
Part 3 
Pages m458-m459  
March 2008  

Received 28 January 2008
Accepted 4 February 2008
Online 6 February 2008

[bg2161sup1]
[3d view]

[Cited in]
[Download citation]
Key indicators
Single-crystal X-ray study
T = 294 K
Mean [sigma](C-C) = 0.011 Å
R = 0.064
wR = 0.167
Data-to-parameter ratio = 14.3
Details
Open access

Diaquabis(4-bromobenzoato-[kappa]2O,O')zinc(II)

Tuncer Hökelek,a Nagihan Çaylakb and Hacali Necefogluc*

aHacettepe University, Department of Physics, 06800 Beytepe, Ankara, Turkey,bSakarya University, Faculty of Arts and Science, Department of Physics, 54187 Esentepe, Adapazari, Turkey, and cKafkas University, Department of Chemistry, 63100 Kars, Turkey
Correspondence e-mail: merzifon@hacettepe.edu.tr

The monomeric title ZnII complex, [Zn(C7H4BrO2)2(H2O)2], contains two 4-bromobenzoate (BB) ligands and two coordinated water molecules around a ZnII atom on a twofold rotation axis. The BB ions act as bidentate ligands, with two very dissimilar coordination distances. The sixfold coordination around the ZnII may be described as highly distorted octahedral, with the two aqua ligands arranged cis. Hydrogen bonding involving the carboxylate O atoms has an effect on the delocalization in the carboxylate groups. In the crystal structure, intermolecular O-H...O hydrogen bonds link the molecules into chains parallel to the c axis and stacked along the b axis.

Related literature

For general background, see: Antolini et al. (1982[Antolini, L., Battaglia, L. P., Corradi, A. B., Marcotrigiano, G., Menabue, L., Pellacani, G. C. & Saladini, M. (1982). Inorg. Chem. 21, 1391-1395.]); Chen & Chen (2002[Chen, H. J. & Chen, X. M. (2002). Inorg. Chim. Acta, 329, 13-21.]); Amiraslanov et al. (1979[Amiraslanov, I. R., Mamedov, Kh. S., Movsumov, E. M., Musaev, F. N. & Nadzhafov, G. N. (1979). Zh. Strukt. Khim. 20, 1075-1080.]); Hauptmann et al. (2000[Hauptmann, R., Kondo, M. & Kitagawa, S. (2000). Z. Kristallogr. New Cryst. Struct. 215, 169-172.]); Shnulin et al. (1981[Shnulin, A. N., Nadzhafov, G. N., Amiraslanov, I. R., Usubaliev, B. T. & Mamedov, Kh. S. (1981). Koord. Khim. 7, 1409-1416.]); Antsyshkina et al. (1980[Antsyshkina, A. S., Chiragov, F. M. & Poray-Koshits, M. A. (1980). Koord. Khim. 15, 1098-1103.]); Adiwidjaja et al. (1978[Adiwidjaja, G., Rossmanith, E. & Küppers, H. (1978). Acta Cryst. B34, 3079-3083.]); Catterick et al. (1974[Catterick, J., Hursthouse, M. B., New, D. B. & Thorhton, P. (1974). J. Chem. Soc. Chem. Commun. pp. 843-844.]). For related literature, see: Guseinov et al. (1984[Guseinov, G. A., Musaev, F. N., Usubaliev, B. T., Amiraslanov, I. R. & Mamedov, Kh. S. (1984). Koord. Khim. 10, 117-122.]); Clegg et al. (1986a[Clegg, W., Little, I. R. & Straughan, B. P. (1986a). Acta Cryst. C42, 919-920.],b[Clegg, W., Little, I. R. & Straughan, B. P. (1986b). Acta Cryst. C42, 1701-1703.], 1987[Clegg, W., Little, I. R. & Straughan, B. P. (1987). Acta Cryst. C43, 456-457.]); Capilla & Aranda (1979[Capilla, A. V. & Aranda, R. A. (1979). Cryst. Struct. Commun. 8, 795-798.]); van Niekerk et al. (1953[Niekerk, J. N. van, Schoening, F. R. L. & Talbot, J. H. (1953). Acta Cryst. 6, 720-723.]); Usubaliev et al. (1992[Usubaliev, B. T., Guliev, F. I., Musaev, F. N., Ganbarov, D. M., Ashurova, S. A. & Movsumov, E. M. (1992). Zh. Strukt. Khim. 33, 203-207.]); Musaev et al. (1983[Musaev, F. N., Nadzhafov, G. N. & Mamedov, Kh. S. (1983). Koord. Khim. 12, 37-46.]); Nadzhafov et al. (1981[Nadzhafov, G. N., Usubaliev, B. T., Amiraslanov, I. R., Movsumov, E. M. & Mamedov, Kh. S. (1981). Koord. Khim. 7, 770-775.]); Day & Selbin (1969[Day, M. C. & Selbin, J. (1969). Theoretical Inorganic Chemistry, p. 109. New York: Van Nostrand Reinhold.]); Amiraslanov et al. (1980[Amiraslanov, I. R., Nadzhafov, G. N., Usubaliev, B. T., Musaev, A. A., Movsumov, E. M. & Mamedov, Kh. S. (1980). Zh. Strukt. Khim. 21, 140-145.]); Necefoglu et al. (2002[Necefoglu, H., Hökelek, T., Ersanli, C. C. & Erdönmez, A. (2002). Acta Cryst. E58, m758-m761.]); Hökelek et al. (2008[Hökelek, T., Çaylak, N. & Necefoglu, H. (2008). Acta Cryst. E64, m460-m461.], 2007[Hökelek, T., Çaylak, N. & Necefoglu, H. (2007). Acta Cryst. E63, m2561-m2562.]); Hökelek & Necefoglu (1996[Hökelek, T. & Necefoglu, H. (1996). Acta Cryst. C52, 1128-1131.], 2001[Hökelek, T. & Necefoglu, H. (2001). Anal. Sci. 17, 1241-1242.], 2007[Hökelek, T. & Necefoglu, H. (2007). Acta Cryst. E63, m821-m823.]); 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.]).

[Scheme 1]

Experimental

Crystal data

  • [Zn(C7H4BrO2)2(H2O)2]

  • Mr = 501.43

  • Monoclinic, C 2/c

  • a = 26.9067 (3) Å

  • b = 5.0704 (4) Å

  • c = 12.0371 (5) Å

  • [beta] = 104.95 (2)°

  • V = 1586.6 (2) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 6.61 mm-1

  • T = 294 (2) K

  • 0.25 × 0.20 × 0.15 mm
Data collection

  • Enraf-Nonius TurboCAD-4 diffractometer

  • Absorption correction: [psi] scan (North et al., 1968[North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359.]) Tmin = 0.214, Tmax = 0.370

  • 1648 measured reflections

  • 1613 independent reflections

  • 1133 reflections with I > 2[sigma](I)

  • Rint = 0.031

  • 3 standard reflections frequency: 120 min intensity decay: 1%
Refinement

  • R[F2 > 2[sigma](F2)] = 0.063

  • wR(F2) = 0.166

  • S = 1.04

  • 1613 reflections

  • 113 parameters

  • 4 restraints

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

  • [Delta][rho]max = 1.42 e Å-3

  • [Delta][rho]min = -1.83 e Å-3

Table 1
Selected bond lengths (Å)

Zn-O1 2.010 (5)
Zn-O2 2.468 (5)
Zn-O3 1.993 (5)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O3-H31...O2i 0.97 (7) 1.82 (6) 2.746 (7) 157 (9)
O3-H32...O1ii 0.95 (8) 1.86 (8) 2.765 (7) 160 (9)
Symmetry codes: (i) -x+2, -y, -z+1; (ii) [-x+2, y-1, -z+{\script{1\over 2}}].

Data collection: CAD-4 EXPRESS (Enraf-Nonius, 1994[Enraf-Nonius (1994). CAD-4 EXPRESS. Enraf-Nonius, Delft, The Netherlands.]); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995[Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.]); 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.]).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BG2161 ).

Acknowledgements

The authors acknowledge the purchase of the CAD-4 diffractometer under grant DPT/TBAG1 of the Scientific and Technical Research Council of Turkey.

References

Adiwidjaja, G., Rossmanith, E. & Küppers, H. (1978). Acta Cryst. B34, 3079-3083.  [CrossRef] [details]
Amiraslanov, I. R., Mamedov, Kh. S., Movsumov, E. M., Musaev, F. N. & Nadzhafov, G. N. (1979). Zh. Strukt. Khim. 20, 1075-1080.  [ChemPort]
Amiraslanov, I. R., Nadzhafov, G. N., Usubaliev, B. T., Musaev, A. A., Movsumov, E. M. & Mamedov, Kh. S. (1980). Zh. Strukt. Khim. 21, 140-145.  [ChemPort]
Antolini, L., Battaglia, L. P., Corradi, A. B., Marcotrigiano, G., Menabue, L., Pellacani, G. C. & Saladini, M. (1982). Inorg. Chem. 21, 1391-1395.  [CrossRef] [ChemPort] [ISI]
Antsyshkina, A. S., Chiragov, F. M. & Poray-Koshits, M. A. (1980). Koord. Khim. 15, 1098-1103.
Capilla, A. V. & Aranda, R. A. (1979). Cryst. Struct. Commun. 8, 795-798.
Catterick, J., Hursthouse, M. B., New, D. B. & Thorhton, P. (1974). J. Chem. Soc. Chem. Commun. pp. 843-844.  [CrossRef] [ISI]
Chen, H. J. & Chen, X. M. (2002). Inorg. Chim. Acta, 329, 13-21.  [ISI] [CSD] [CrossRef] [ChemPort]
Clegg, W., Little, I. R. & Straughan, B. P. (1986a). Acta Cryst. C42, 919-920.  [CrossRef] [details]
Clegg, W., Little, I. R. & Straughan, B. P. (1986b). Acta Cryst. C42, 1701-1703.  [CrossRef] [details]
Clegg, W., Little, I. R. & Straughan, B. P. (1987). Acta Cryst. C43, 456-457.  [CrossRef] [details]
Day, M. C. & Selbin, J. (1969). Theoretical Inorganic Chemistry, p. 109. New York: Van Nostrand Reinhold.
Enraf-Nonius (1994). CAD-4 EXPRESS. Enraf-Nonius, Delft, The Netherlands.
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]
Guseinov, G. A., Musaev, F. N., Usubaliev, B. T., Amiraslanov, I. R. & Mamedov, Kh. S. (1984). Koord. Khim. 10, 117-122.  [ChemPort]
Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.
Hauptmann, R., Kondo, M. & Kitagawa, S. (2000). Z. Kristallogr. New Cryst. Struct. 215, 169-172.  [ChemPort]
Hökelek, T., Çaylak, N. & Necefoglu, H. (2007). Acta Cryst. E63, m2561-m2562.  [CSD] [CrossRef] [details]
Hökelek, T., Çaylak, N. & Necefoglu, H. (2008). Acta Cryst. E64, m460-m461.  [CrossRef] [details]
Hökelek, T. & Necefoglu, H. (1996). Acta Cryst. C52, 1128-1131.  [CrossRef] [details]
Hökelek, T. & Necefoglu, H. (2001). Anal. Sci. 17, 1241-1242.  [CrossRef] [PubMed] [ChemPort]
Hökelek, T. & Necefoglu, H. (2007). Acta Cryst. E63, m821-m823.  [CSD] [CrossRef] [details]
Musaev, F. N., Nadzhafov, G. N. & Mamedov, Kh. S. (1983). Koord. Khim. 12, 37-46.
Nadzhafov, G. N., Usubaliev, B. T., Amiraslanov, I. R., Movsumov, E. M. & Mamedov, Kh. S. (1981). Koord. Khim. 7, 770-775.  [ChemPort]
Necefoglu, H., Hökelek, T., Ersanli, C. C. & Erdönmez, A. (2002). Acta Cryst. E58, m758-m761.  [CrossRef] [details]
Niekerk, J. N. van, Schoening, F. R. L. & Talbot, J. H. (1953). Acta Cryst. 6, 720-723.  [CrossRef] [details]
North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359.  [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Shnulin, A. N., Nadzhafov, G. N., Amiraslanov, I. R., Usubaliev, B. T. & Mamedov, Kh. S. (1981). Koord. Khim. 7, 1409-1416.  [ChemPort]
Usubaliev, B. T., Guliev, F. I., Musaev, F. N., Ganbarov, D. M., Ashurova, S. A. & Movsumov, E. M. (1992). Zh. Strukt. Khim. 33, 203-207.  [ChemPort]

Acta Cryst (2008). E64, m458-m459   [ doi:10.1107/S1600536808003759 ]

This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.