[Journal logo]

Volume 68 
Part 11 
Pages m1411-m1412  
November 2012  

Received 8 September 2012
Accepted 7 October 2012
Online 27 October 2012

Key indicators
Single-crystal X-ray study
T = 120 K
Mean [sigma](C-C) = 0.004 Å
H completeness 89%
Disorder in solvent or counterion
R = 0.034
wR = 0.097
Data-to-parameter ratio = 16.8
Details
Open access

Bis(benzene-1,2-diamine-[kappa]2N,N')(sulfato-[kappa]O)copper(II) monohydrate

aUniversité Mentouri de Constantine, 25000 Constantine, Algeria,bUniversité 20 Aout 1955, 21000 Skikda, Algeria, and cSciences Chimiques de Rennes (UMR CNRS 6226), Université de Rennes 1, Avenue du Général Leclerc, 35042 Rennes Cedex, France
Correspondence e-mail: boufas_sihem@yahoo.fr

The title complex, [Cu(SO4)(C6H8N2)2]·H2O, was obtained under hydrothermal conditions. The CuII ion is five-coordinated in a distorted square-pyramidal manner by four N atoms from two benzene-1,2-diamine ligands at the base and one O atom from a monodentate sulfate anion at the apex of the coordination polyhedron. N-H...O hydrogen bonding between the amino functions and the sulfate groups leads to the formation of layers parallel to (001). C-H...O hydrogen bonding interactions between the layers consolidate the three-dimensional set-up. There are voids in the structure filled with lattice water molecules that are disordered over three sites in a 0.430 (6):0.270 (6):0.300 (6) ratio.

Related literature

For bio-inorganic chemistry and the coordination chemistry of copper(II), see: Datta et al. (2008[Datta, A., Huang, J.-H. & Lee, H. M. (2008). Acta Cryst. E64, m1497.]); Diallo et al. (2008[Diallo, M., Tamboura, F. B., Gaye, M., Barry, A. H. & Bah, Y. (2008). Acta Cryst. E64, m1124-m1125.]); Khalaji et al. (2009[Khalaji, A. D., Hadadzadeh, H., Gotoh, K. & Ishida, H. (2009). Acta Cryst. E65, m70.]). For graph-set notation, see: Bernstein et al. (1995[Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem. Int. Ed. Engl. 34, 1555-1573.]); Etter et al. (1990[Etter, M. C., MacDonald, J. C. & Bernstein, J. (1990). Acta Cryst. B46, 256-262.]).

[Scheme 1]

Experimental

Crystal data
  • [Cu(SO4)(C6H8N2)2]·H2O

  • Mr = 393.90

  • Orthorhombic, P b c a

  • a = 18.6794 (4) Å

  • b = 7.5317 (2) Å

  • c = 21.9757 (5) Å

  • V = 3091.71 (13) Å3

  • Z = 8

  • Mo K[alpha] radiation

  • [mu] = 1.58 mm-1

  • T = 120 K

  • 0.38 × 0.15 × 0.05 mm

Data collection
  • Nonius KappaCCD diffractometer

  • Absorption correction: multi-scan (SORTAV; Blessing, 1995[Blessing, R. H. (1995). Acta Cryst. A51, 33-38.]) Tmin = 0.543, Tmax = 0.924

  • 42067 measured reflections

  • 3555 independent reflections

  • 2957 reflections with I > 2[sigma](I)

  • Rint = 0.057

Refinement
  • R[F2 > 2[sigma](F2)] = 0.034

  • wR(F2) = 0.097

  • S = 1.08

  • 3555 reflections

  • 212 parameters

  • 1 restraint

  • H-atom parameters constrained

  • [Delta][rho]max = 1.29 e Å-3

  • [Delta][rho]min = -0.64 e Å-3

Table 1
Selected bond lengths (Å)

Cu1-N2 2.014 (2)
Cu1-N4 2.020 (2)
Cu1-N1 2.022 (2)
Cu1-N3 2.023 (2)
Cu1-O1 2.2433 (18)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N1-H1A...O4i 0.90 2.03 2.904 (3) 164
N1-H1B...O2 0.90 2.06 2.873 (4) 149
N2-H2A...O3ii 0.90 2.16 3.059 (4) 174
N2-H2B...O3iii 0.90 2.02 2.890 (4) 161
N3-H3A...O3iii 0.90 2.45 3.188 (4) 139
N3-H3A...O4iii 0.90 2.24 3.068 (4) 153
N4-H4A...O4 0.90 2.37 3.202 (4) 153
N4-H4B...O2i 0.90 1.96 2.825 (4) 160
C4-H4...O4iv 0.93 2.59 3.512 (4) 172
Symmetry codes: (i) [-x, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]; (ii) [-x+{\script{1\over 2}}, y+{\script{1\over 2}}, z]; (iii) x, y+1, z; (iv) -x, -y+1, -z.

Data collection: COLLECT (Nonius, 2002[Nonius (2002). COLLECT. Nonius BV, Delft, The Netherlands.]); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997[Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.]); data reduction: EVALCCD (Duisenberg et al., 2003[Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs, A. M. M. (2003). J. Appl. Cryst. 36, 220-229.]); program(s) used to solve structure: SIR97 (Altomare et al., 1999[Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: ORTEPIII (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 PARST (Nardelli, 1995[Nardelli, M. (1995). J. Appl. Cryst. 28, 659.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: WM2682 ).


Acknowledgements

This work was supported by the Laboratoire de Chimie des Materiaux, Faculté des Sciences, Université Mentouri. We would like to thank J.-Y. Saillard of Rennes 1 University for providing the diffraction facilities.

References

Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.  [ISI] [CrossRef] [ChemPort] [details]
Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem. Int. Ed. Engl. 34, 1555-1573.  [CrossRef] [ChemPort] [ISI]
Blessing, R. H. (1995). Acta Cryst. A51, 33-38.  [CrossRef] [details]
Datta, A., Huang, J.-H. & Lee, H. M. (2008). Acta Cryst. E64, m1497.  [CSD] [CrossRef] [details]
Diallo, M., Tamboura, F. B., Gaye, M., Barry, A. H. & Bah, Y. (2008). Acta Cryst. E64, m1124-m1125.  [CSD] [CrossRef] [details]
Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs, A. M. M. (2003). J. Appl. Cryst. 36, 220-229.  [ISI] [CrossRef] [ChemPort] [details]
Etter, M. C., MacDonald, J. C. & Bernstein, J. (1990). Acta Cryst. B46, 256-262.  [CrossRef] [ISI] [details]
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.  [CrossRef] [details]
Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.  [CrossRef] [ChemPort] [details]
Khalaji, A. D., Hadadzadeh, H., Gotoh, K. & Ishida, H. (2009). Acta Cryst. E65, m70.  [CSD] [CrossRef] [details]
Nardelli, M. (1995). J. Appl. Cryst. 28, 659.  [CrossRef] [details]
Nonius (2002). COLLECT. Nonius BV, Delft, The Netherlands.
Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2012). E68, m1411-m1412   [ doi:10.1107/S1600536812041967 ]

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.