Poly[diamminedi-μ3-dicyanamido-copper(II)]

Díaz, J.G.; Albor, A.G.; Jaime, E.V.; Vrábel, V.; Kožíšek, J.

doi:10.1107/S1600536812045382

Volume 68
Part 12
Pages i89-i90
December 2012

Received 17 October 2012
Accepted 2 November 2012
Online 10 November 2012

Key indicators
Single-crystal X-ray study
T = 298 K
Mean (N-C) = 0.002 Å
R = 0.017
wR = 0.052
Data-to-parameter ratio = 15.2
Details

Poly[diamminedi-₃-dicyanamido-copper(II)]

Jesús García Díaz,^a Atzimba García Albor,^b Espino Valencia Jaime,^a Viktor Vrábel ^c ^* and Jozef Kozísek ^d

^aFaculty Chemistry Engineering, Michoacán University, Morelia, Michoacán, Mexico,^bCOFEPRIS, Michoacán University, Morelia, Michoacán, Mexico,^cInstitute of Analytical Chemistry, Faculty of Chemical and Food Technology, Slovak University of Technology, Radlinského 9, SK-812 37 Bratislava, Slovak Republic 81237, and ^dInstitute of Physical Chemistry and Chemical Physics, Slovak University of Technology, Radlinského 9, SK-812 37 Bratislava, Slovak Republic
Correspondence e-mail: viktor.vrabel@stuba.sk

The asymmetric unit of the title polymeric mononuclear Cu^II complex, [Cu(C₂N₃)₂(NH₃)₂]_n, contains one half-molecule, the complex being completed through inversion symmetry, with the Cu^II atom situated on the centre of symmetry. The coordination polyhedron around Cu^II is a Jahn-Teller-distorted [CuN₆] octahedron. The terminal N atoms of two dicyanamide ligands and two ammine ligands form an approximate square plane, with N-Cu-N bite angles of 89.72 (5) and 90.28 (5)°. The coordination polyhedron is completed in the axial positions by the central amide-type N atoms of two additional dicyanamide ligands, with an elongated Cu-N distance of 2.548 (1) Å. In turn, each of the four dicyanamide ligands, acting as bidentate, link the Cu^II ions into a two-dimensional polymeric structure parallel to (100). The ammine H atoms are involved in intermolecular hydrogen bonding with the free terminal N atoms of neighbouring dicyanamide ligands, yielding a three-dimensional network.

Related literature

For bonding modes of the dicyanamide ligand, see: Burcák et al. (2004); Yang et al. (2004); van Albada et al. (2001); Potocnák et al. (2002); Zhang et al. (2004); Mohamadou et al. (2003); Batten et al. (2000); Kozísek et al. (2007). For magnetic properties of [M(dicyanamide)₂] compounds, see: Batten & Murray (2003); Kurmoo & Kepert (1998).

Experimental

Crystal data

[Cu(C₂N₃)₂(NH₃)₂]
M_r = 229.72
Monoclinic, P 2₁ /c
a = 7.1310 (2) Å
b = 9.6301 (2) Å
c = 7.2162 (2) Å
= 113.782 (3)°
V = 453.47 (2) Å³
Z = 2
Mo K radiation
= 2.38 mm^-1
T = 298 K
0.52 × 0.32 × 0.17 mm

Data collection

Oxford Diffraction Gemini R CCD diffractometer
Absorption correction: analytical [CrysAlis RED (Oxford Diffraction, 2010), based on expressions derived by Clark & Reid (1995)] T_min = 0.410, T_max = 0.682
19836 measured reflections
1126 independent reflections
1019 reflections with I > 2(I)
R_int = 0.016

Refinement

R[F² > 2(F²)] = 0.017
wR(F²) = 0.052
S = 1.07
1126 reflections
74 parameters
H atoms treated by a mixture of independent and constrained refinement
_max = 0.21 e Å^-3
_min = -0.25 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
N1-H1N4ⁱ	0.84 (2)	2.43 (2)	3.2555 (18)	165.4 (19)
N1-H2N4ⁱⁱ	0.89 (2)	2.34 (2)	3.2278 (18)	175.7 (17)
N1-H3N4ⁱⁱⁱ	0.81 (2)	2.43 (2)	3.2073 (18)	162.1 (19)
Symmetry codes: (i) $[x-1, -y+{\script{1\over 2}}, z-{\script{1\over 2}}]$ ; (ii) $[-x, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]$ ; (iii) -x, -y, -z+1.

Data collection: CrysAlis CCD (Oxford Diffraction, 2010 $[Oxford Diffraction (2010). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Yarnton, England.]$ ); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2010 $[Oxford Diffraction (2010). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Yarnton, England.]$ ); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 1998); software used to prepare material for publication: enCIFer (Allen et al., 2004).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: LR2087 ).

Acknowledgements

The authors thank the Grant Agency of Slovak Republic (grant No. 1/0679/11 and CONACYT No. SNI20438) as well as the Structural Funds, Interreg IIIA, for financial support in purchasing the diffractometer.

References

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Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004). J. Appl. Cryst. 37, 335-338.
Batten, S. R., Harris, A. R., Jensen, P., Murray, K. S. & Ziebell, A. (2000). J. Chem. Soc. Dalton Trans. pp. 3829-3836.
Batten, S. R. & Murray, K. S. (2003). Coord. Chem. Rev. 246, 103-130.
Brandenburg, K. (1998). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Burcák, M., Potocnák, I., Baran, P. & Jäger, L. (2004). Acta Cryst. C60, m601-m604.
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Kozísek, J., Díaz, J. G. & Albor, A. G. (2007). Acta Cryst. E63, i125-i126.
Kurmoo, M. & Kepert, C. J. (1998). New J. Chem. 22, 1515-1524.
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Oxford Diffraction (2010). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Yarnton, England.
Potocnák, I., Burcák, M., Massa, W. & Jäger, L. (2002). Acta Cryst. C58, m523-m528.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Yang, H.-J., Kou, H.-Z., Gao, F., Cui, A.-L. & Wang, R.-J. (2004). Acta Cryst. E60, m611-m613.
Zhang, B., Kou, H.-Z., He, Y., Wang, H.-G. & Cui, A.-L. (2004). Acta Cryst. C60, m341-m342.

inorganic compounds

Poly[diamminedi-3-dicyanamido-copper(II)]