Bis(benzene-1,2-diamine-κ2N,N′)(sulfato-κO)copper(II) monohydrate

Djebli, Y.; Boufas, S.; Bencharif, L.; Roisnel, T.; Bencharif, M.

doi:10.1107/S1600536812041967

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 (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

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

Yacine Djebli,^a Sihem Boufas,^b ^* Leila Bencharif,^a Thierry Roisnel ^c and Mustafa Bencharif ^a

^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 Cu^II 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-HO hydrogen bonding between the amino functions and the sulfate groups leads to the formation of layers parallel to (001). C-HO 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); Diallo et al. (2008); Khalaji et al. (2009). For graph-set notation, see: Bernstein et al. (1995); Etter et al. (1990).

Experimental

Crystal data

[Cu(SO₄)(C₆H₈N₂)₂]·H₂O
M_r = 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 radiation
= 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) T_min = 0.543, T_max = 0.924
42067 measured reflections
3555 independent reflections
2957 reflections with I > 2(I)
R_int = 0.057

Refinement

R[F² > 2(F²)] = 0.034
wR(F²) = 0.097
S = 1.08
3555 reflections
212 parameters
1 restraint
H-atom parameters constrained
_max = 1.29 e Å^-3
_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-HA	D-H	HA	DA	D-HA
N1-H1AO4ⁱ	0.90	2.03	2.904 (3)	164
N1-H1BO2	0.90	2.06	2.873 (4)	149
N2-H2AO3ⁱⁱ	0.90	2.16	3.059 (4)	174
N2-H2BO3ⁱⁱⁱ	0.90	2.02	2.890 (4)	161
N3-H3AO3ⁱⁱⁱ	0.90	2.45	3.188 (4)	139
N3-H3AO4ⁱⁱⁱ	0.90	2.24	3.068 (4)	153
N4-H4AO4	0.90	2.37	3.202 (4)	153
N4-H4BO2ⁱ	0.90	1.96	2.825 (4)	160
C4-H4O4^iv	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); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: EVALCCD (Duisenberg et al., 2003); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEPIII (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999) and PARST (Nardelli, 1995).

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

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