cis-Aqua­dichlorido[pyrimidin-2(1H)-one-κN3]copper(II)

Kurawa, M.A.; Adams, C.J.; Orpen, A.G.

doi:10.1107/S1600536808018771

Volume 64
Part 7
Page m969
July 2008

Received 9 June 2008
Accepted 20 June 2008
Online 28 June 2008

Key indicators
Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.008 Å
R = 0.034
wR = 0.099
Data-to-parameter ratio = 17.6
Details

cis-Aquadichlorido[pyrimidin-2(1H)-one-N³]copper(II)

Mukhtar A. Kurawa,^a Christopher J. Adams ^a and A. Guy Orpen ^a ^*

^aSchool of Chemistry, University of Bristol, Bristol BS8 1TS, England
Correspondence e-mail: guy.orpen@bristol.ac.uk

In the title compound, [CuCl₂(C₄H₄N₂O)(H₂O)], the Cu^II cation is coordinated by two chloride anions, one pyrimidin-2-one N atom and one water molecule, giving a slightly distorted square-planar geometry. In the crystal structure, the pyrimidin-2-one rings stack along the b axis, with an interplanar distance of 3.306 Å, as do the copper coordination planes (interplanar spacing = 2.998 Å). The coordination around the Jahn-Teller-distorted Cu^II ion is completed by long CuO [3.014 (5) Å] and CuCl [3.0194 (15) Å] interactions with adjacent molecules involved in this stacking. Several N-HCl, O-HCl and O-HO intermolecular hydrogen bonds form a polar three-dimensional network.

Related literature

A similar coordination environment and geometry about the copper atom was described by Crass et al. (1996) for [Cu(C₁₂H₁₈N₄)Cl₂(H₂O)₂].

Experimental

Crystal data

[CuCl₂(C₄H₄N₂O)(H₂O)]
M_r = 248.53
Monoclinic, P n
a = 9.6104 (4) Å
b = 3.7942 (2) Å
c = 10.7375 (4) Å
= 107.991 (4)°
V = 372.39 (3) Å³
Z = 2
Mo K radiation
= 3.59 mm^-1
T = 100 (2) K
0.28 × 0.08 × 0.06 mm

Data collection

Oxford Diffraction Gemini-R Ultra diffractometer
Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2007 $[Oxford Diffraction (2007). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.]$ ) T_min = 0.739, T_max = 0.810
6373 measured reflections
1866 independent reflections
1462 reflections with I > 2(I)
R_int = 0.046

Refinement

R[F² > 2(F²)] = 0.033
wR(F²) = 0.098
S = 1.01
1866 reflections
106 parameters
4 restraints
H atoms treated by a mixture of independent and constrained refinement
_max = 0.73 e Å^-3
_min = -0.67 e Å^-3
Absolute structure: Flack (1983), 765 Friedel pairs
Flack parameter: 0.03 (2)

Table 1
Selected bond lengths (Å)

Cu1-O2	1.976 (4)
Cu1-N1	2.040 (4)
Cu1-Cl1	2.2440 (14)
Cu1-Cl2	2.2466 (14)

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
N2-H2BCl1ⁱ	0.86	2.51	3.333 (5)	160
O2-H2Cl2ⁱⁱ	0.85 (2)	2.52 (4)	3.279 (4)	149 (7)
O2-H1O1ⁱⁱⁱ	0.84 (2)	1.86 (4)	2.629 (6)	152 (7)
Symmetry codes: (i) $[x-{\script{1\over 2}}, -y+1, z+{\script{1\over 2}}]$ ; (ii) $[x+{\script{1\over 2}}, -y, z+{\script{1\over 2}}]$ ; (iii) x, y-1, z.

Data collection: CrysAlis CCD (Oxford Diffraction, 2007 $[Oxford Diffraction (2007). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.]$ ); cell refinement: CrysAlis RED (Oxford Diffraction, 2007 $[Oxford Diffraction (2007). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.]$ ); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: FJ2126 ).

Acknowledgements

MAK thanks Bayero University, Kano, Nigeria, for funding. Oxford Diffraction Ltd are thanked for the loan of an Oxford Gemini-R Ultra diffractometer to the University of Bristol.

References

Crass, J., Baker, A. & Craig, D. (1996). Gazz. Chim. Ital. 126, 765-770.
Flack, H. D. (1983). Acta Cryst. A39, 876-881.
Oxford Diffraction (2007). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.

metal-organic compounds

cis-Aquadichlorido[pyrimidin-2(1H)-one-N3]copper(II)