Poly[diaqua­bis­[μ-1-hy­droxy-2-(imidazol-3-ium-1-yl)ethane-1,1-diyldiphospho­nato]tricopper(II)]

Yaping Li; Dajun Sun; Hu Zang; Liying Han; Guanfang Su

doi:10.1107/S1600536810046398

. 2010 Nov 17;66(Pt 12):m1576. doi: 10.1107/S1600536810046398

Poly[diaquabis[μ-1-hydroxy-2-(imidazol-3-ium-1-yl)ethane-1,1-diyldiphosphonato]tricopper(II)]

Yaping Li ^a, Dajun Sun ^b,^*, Hu Zang ^c, Liying Han ^d, Guanfang Su ^a

PMCID: PMC3011556 PMID: 21589262

Abstract

In the title coordination polymer, [Cu₃(C₅H₇N₂O₇P₂)₂(H₂O)₂]_n, one Cu^II atom is five-coordinated by five O atoms from three 1-hydroxy-2-(imidazol-3-ium-1-yl)ethane-1,1-diyldiphosphonate (L) ligands in a distorted square-pyramidal geometry. The other Cu^II atom, lying on an inversion center, is six-coordinated in a distorted octahedral geometry by four O atoms from two L ligands and two O atoms from two water molecules. The five-coordinated Cu^II atoms are linked by phosphonate O atoms of the L ligands, forming a polymeric chain. These chains are further linked by the six-coordinated Cu atoms into a layer parallel to ( Inline graphic 01). N—H⋯O and O—H⋯O hydrogen bonds connect the layers into a three-dimensional supramolecular structure.

Related literature

For general background to the applications of metal phosphonates, see: Katz et al. (1994 ▶).

Experimental

Crystal data

[Cu₃(C₅H₇N₂O₇P₂)₂(H₂O)₂]
M _r = 764.81
Triclinic,
a = 7.4167 (9) Å
b = 8.1502 (10) Å
c = 9.5228 (12) Å
α = 104.747 (2)°
β = 107.658 (2)°
γ = 101.484 (2)°
V = 506.03 (11) Å³
Z = 1
Mo Kα radiation
μ = 3.54 mm⁻¹
T = 293 K
0.30 × 0.28 × 0.21 mm

Data collection

Bruker APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T _min = 0.58, T _max = 0.75
2771 measured reflections
1973 independent reflections
1729 reflections with I > 2σ(I)
R _int = 0.012

Refinement

R[F ² > 2σ(F ²)] = 0.027
wR(F ²) = 0.073
S = 1.05
1973 reflections
175 parameters
2 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.55 e Å⁻³
Δρ_min = −0.68 e Å⁻³

Data collection: SMART (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶) and DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: SHELXTL.

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810046398/hy2377sup1.cif

e-66-m1576-sup1.cif^{(17.5KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810046398/hy2377Isup2.hkl

e-66-m1576-Isup2.hkl^{(95KB, hkl)}

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Table 1. Hydrogen-bond geometry (Å, °).

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N2—H2A⋯O6ⁱ	0.86	1.94	2.771 (4)	163
O7—H7⋯O4	0.82	2.16	2.724 (3)	126
O1W—H1A⋯O3ⁱⁱ	0.88 (5)	2.09 (3)	2.921 (4)	157 (5)
O1W—H1B⋯O2ⁱⁱⁱ	0.87 (2)	2.13 (4)	2.851 (4)	140 (4)

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Symmetry codes: (i) Inline graphic ; (ii) ; (iii) .

Acknowledgments

The authors thank The China–Japan Union Hospital of Jilin University for supporting this work.

supplementary crystallographic information

Comment

During the last two decades great research efforts have been devoted to the synthesis and design of metal phosphonates due to their potential applications in electrooptics, ion exchange, catalysis, and stent in intestinal or biliary (Katz et al., 1994). Herein, we present a new copper(II)–phosphonate complex.

The structure analysis reveals that the title compound has a two-dimensional polymeric structure. As shown in Fig. 1, there exist two kinds of crystallographically unique Cu^II ions. Atom Cu1 is five-coordinated by four phosphonate O atoms and one hydroxy O atom from three 2-(imidazol-3-ium-1-yl)-1-hydroxy-1,1-ethylidenediphosphonate (L) ligands. Atom Cu2 is six-coordinated by four O atoms from two L ligands and two O atoms from two water molecules. The Cu1 atoms are linked by the phosphonate O atoms, resulting in a one-dimensional polymeric chain. These chains are further linked by the Cu2 atoms into a layer (Fig. 2). N—H···O and O—H···O hydrogen bonds involving the coordinated water molecules and L ligands (Table 1) lead to the formation of a three-dimensional supramolecular network.

Experimental

The synthesis was performed under hydrothermal conditions. A mixture of CuCl₂.2H₂O (0.034 g, 0.2 mmol), L ligand (0.070 g, 0.2 mmol) and H₂O (15 ml) in a 25 ml stainless steel reactor with a Teflon liner was heated from 293 to 423 K in 2 h and maintained at 423 K for 72 h. After the mixture was cooled to 298 K, green crystals of the title compound were obtained (yield: 56%).