[Journal logo]

Volume 68 
Part 4 
Page m446  
April 2012  

Received 23 February 2012
Accepted 12 March 2012
Online 17 March 2012

[br2191sup1]
[3d view]

[Cited in]
[Download citation]
Key indicators
Single-crystal X-ray study
T = 100 K
Mean [sigma](C-C) = 0.003 Å
R = 0.023
wR = 0.058
Data-to-parameter ratio = 12.6
Details
Open access

trans-Diaquabis(L-phenylalaninato-[kappa]2N,O)nickel(II)

Massomeh Ghorbanloo,a* Nahid Shahbakhsha and Duane Choquesillo-Lazarteb

aDepartment of Chemistry, University of Zanjan, 45371-38791 Zanjan, Iran, and bLaboratorio de Estudios Cristalográficos, IACT, CSIC-Universidad de Granada, Av. de las Palmeras 4, 18100 Armilla, Granada, Spain
Correspondence e-mail: m_ghorbanloo@yahoo.com

In the title compound, [Ni(C9H10NO2)2(H2O)2], the coordination geometry around the NiII ion can be described as distorted octahedral, with two N atoms and two O atoms from phenylalaninate ligands in the basal plane and two aqua O atoms at the axial sites. The crystal packing is stabilized by intermolecular O-H...O and N-H...O hydrogen bonds.

Related literature

For background to amino acid complexes, see: Thanavelan et al. (2011[Thanavelan, R., Ramalingam, G., Manikandan, G. & Thanikachalam, V. (2011). J. Saudi Chem. Soc. http://dx.doi.org/10.1016/j.jscs.2011.06.016 .]). For related structures, see: Rombach et al. (2002[Rombach, M., Gelinsky, M. & Vahrenkamp, M. (2002). Inorg. Chim. Acta, 334, 25-33.]); Marandi & Shahbakhsh (2007[Marandi, F. & Shahbakhsh, N. (2007). Z. Anorg. Allg. Chem. 6333, 1137-1139.]). For similar hydrogen-bonded networks, see: Cao et al. (2011[Cao, Y., Zhao, H., Bai, F., Xing, V., Wei, D., Niu, S. & Shi, S. (2011). Inorg. Chim. Acta, 368, 223-230.]). For details of [pi]-[pi] stacking interactions, see: Janiak (2000)[Janiak, C. (2000). J. Chem. Soc. Dalton Trans. pp. 3885-3896.].

[Scheme 1]

Experimental

Crystal data

  • [Ni(C9H10NO2)2(H2O)2]

  • Mr = 423.10

  • Monoclinic, P 21

  • a = 4.8272 (5) Å

  • b = 32.617 (4) Å

  • c = 6.0585 (7) Å

  • [beta] = 105.995 (1)°

  • V = 916.97 (18) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 1.10 mm-1

  • T = 100 K

  • 0.46 × 0.15 × 0.15 mm
Data collection

  • Bruker SMART APEX diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2008[Bruker (2008). SADABS. Bruker AXS inc., Madison, Wisconsin, USA.]) Tmin = 0.633, Tmax = 0.853

  • 8826 measured reflections

  • 3214 independent reflections

  • 3157 reflections with I > 2[sigma](I)

  • Rint = 0.020
Refinement

  • R[F2 > 2[sigma](F2)] = 0.023

  • wR(F2) = 0.058

  • S = 1.06

  • 3214 reflections

  • 256 parameters

  • 5 restraints

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

  • [Delta][rho]max = 0.43 e Å-3

  • [Delta][rho]min = -0.22 e Å-3

  • Absolute structure: Flack (1983[Flack, H. D. (1983). Acta Cryst. A39, 876-881.]), 1567 Friedel pairs

  • Flack parameter: -0.003 (10)

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O13-H13A...O1i 0.84 (2) 1.95 (2) 2.747 (2) 159 (2)
O13-H13B...O23ii 0.86 (2) 1.88 (2) 2.658 (2) 150 (3)
O33-H33A...O3iii 0.83 (2) 1.88 (2) 2.691 (2) 163 (3)
O33-H33B...O21iv 0.83 (2) 1.97 (2) 2.748 (2) 156 (2)
N5-H5B...O1i 0.92 2.49 3.359 (2) 157
N5-H5A...O3iii 0.92 2.39 3.193 (3) 147
N25-H25A...O13iv 0.92 2.57 3.148 (2) 122
N25-H25A...O21iv 0.92 2.47 3.310 (2) 153
N25-H25B...O23ii 0.92 2.36 3.181 (3) 149
Symmetry codes: (i) x-1, y, z; (ii) x, y, z-1; (iii) x, y, z+1; (iv) x+1, y, z.

Data collection: APEX2 (Bruker, 2010[Bruker (2010). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2010[Bruker (2010). 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 (Farrugia, 1997[Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.]); software used to prepare material for publication: publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BR2191 ).

Acknowledgements

The authors are grateful to Zanjan University for financial support. The Factoría de Cristalización, CONSOLIDER INGENIO-2010 project provided X-ray structural facilities for this work.

References

Bruker (2008). SADABS. Bruker AXS inc., Madison, Wisconsin, USA.
Bruker (2010). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Cao, Y., Zhao, H., Bai, F., Xing, V., Wei, D., Niu, S. & Shi, S. (2011). Inorg. Chim. Acta, 368, 223-230.  [ISI] [CSD] [CrossRef] [ChemPort]
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.  [CrossRef] [details]
Flack, H. D. (1983). Acta Cryst. A39, 876-881.  [CrossRef] [details]
Janiak, C. (2000). J. Chem. Soc. Dalton Trans. pp. 3885-3896.  [CrossRef]
Marandi, F. & Shahbakhsh, N. (2007). Z. Anorg. Allg. Chem. 6333, 1137-1139.  [CSD] [CrossRef]
Rombach, M., Gelinsky, M. & Vahrenkamp, M. (2002). Inorg. Chim. Acta, 334, 25-33.  [ISI] [CSD] [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Thanavelan, R., Ramalingam, G., Manikandan, G. & Thanikachalam, V. (2011). J. Saudi Chem. Soc. http://dx.doi.org/10.1016/j.jscs.2011.06.016 .
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]

Acta Cryst (2012). E68, m446  [ doi:10.1107/S160053681201080X ]

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.