Diaqua­(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ4N1,N4,N8,N11)copper(II) dideca­noate dihydrate

Ahmad Tajidi, N.S.; Abdullah, N.; Arifin, Z.; Tan, K.W.; Ng, S.W.

doi:10.1107/S1600536810025699

Volume 66
Part 8
Page m888
August 2010

Received 30 June 2010
Accepted 30 June 2010
Online 7 July 2010

Key indicators
Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
R = 0.035
wR = 0.086
Data-to-parameter ratio = 19.2
Details

Diaqua(1,4,8,11-tetraazacyclotetradecane-⁴N¹,N⁴,N⁸,N¹¹)copper(II) didecanoate dihydrate

Nur Syamimi Ahmad Tajidi,^a Norbani Abdullah,^a Zainudin Arifin,^a Kong Wai Tan ^a and Seik Weng Ng ^a ^*

^aDepartment of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia
Correspondence e-mail: seikweng@um.edu.my

The Cu^II atom in the title salt, [Cu(C₁₀H₂₄N₄)(H₂O)₂][CH₃(CH₂)₈CO₂]₂·2H₂O, is chelated by the four N atoms of the 1,4,8,11-tetraazacyclotetradecane (cyclam) ligand and is coordinated by two water molecules in a Jahn-Teller-type tetragonally distorted octahedral geometry. The Cu^II atom lies on a center of inversion. The cations, anions and uncoordinated water molecules are linked by N-HO and O-HO hydrogen bonds, forming a layer structure parallel to (001).

Related literature

For related (1,4,8,11-tetraazacyclotetradecane)copper carboxylates, see: Lindoy et al. (2003); Hunter et al. (2005).

Experimental

Crystal data

[Cu(C₁₀H₂₄N₄)(H₂O)₂](C₁₀H₁₉O₂)₂·2H₂O
M_r = 678.44
Triclinic, $[P \overline 1]$
a = 6.9820 (6) Å
b = 8.8006 (8) Å
c = 15.3291 (13) Å
= 95.045 (1)°
= 93.158 (1)°
= 98.423 (1)°
V = 925.93 (14) Å³
Z = 1
Mo K radiation
= 0.64 mm^-1
T = 100 K
0.30 × 0.20 × 0.02 mm

Data collection

Bruker SMART APEX diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) T_min = 0.832, T_max = 0.987
8967 measured reflections
4230 independent reflections
3736 reflections with I > 2(I)
R_int = 0.034

Refinement

R[F² > 2(F²)] = 0.035
wR(F²) = 0.086
S = 1.06
4230 reflections
220 parameters
6 restraints
H atoms treated by a mixture of independent and constrained refinement
_max = 0.33 e Å^-3
_min = -0.43 e Å^-3

Table 1
Selected bond lengths (Å)

Cu1-N1	2.029 (1)
Cu1-N2	2.000 (1)
Cu1-O1w	2.443 (1)

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
N1-H1O2	0.86 (1)	2.30 (1)	3.025 (2)	144 (2)
N2-H2O2wⁱ	0.85 (1)	2.18 (1)	2.974 (2)	154 (2)
O1w-H11O2ⁱ	0.83 (1)	1.95 (1)	2.774 (2)	172 (2)
O1w-H12O2w	0.83 (1)	1.98 (1)	2.799 (2)	169 (2)
O2w-H21O1	0.83 (1)	1.86 (1)	2.694 (2)	177 (2)
O2w-H22O1ⁱⁱ	0.83 (1)	1.97 (1)	2.771 (2)	163 (2)
Symmetry codes: (i) -x+2, -y+1, -z+1; (ii) -x+2, -y, -z+1.

Data collection: APEX2 (Bruker, 2009); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2010).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BT5286 ).

Acknowledgements

We thank the University of Malaya (RG039/09SUS) and the Ministry of Higher Education (FP017/2009) for for supporting this study.

References

Barbour, L. J. (2001). J. Supramol. Chem. 1, 189-191.
Bruker (2009). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Hunter, T. M., McNae, I. W., Liang, X., Bella, J., Parsons, S., Walkinshaw, M. D. & Sadler, P. J. (2005). Proc. Natl Acad. Sci. USA, 102, 2288-2292.
Lindoy, L. F., Mahinay, M. S., Skelton, B. W. & White, A. H. (2003). J. Coord. Chem. 56, 1203-1213.
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.

metal-organic compounds

Diaqua(1,4,8,11-tetraazacyclotetradecane-4N1,N4,N8,N11)copper(II) didecanoate dihydrate