Aqua­(2,2′-bipyrimidine-κ2 N,N′)(succin­ato-κ2 O 1,O 4)copper(II) dihydrate

Xi-Jun Ke; Dong-Sheng Li; Jun Zhao; Qiu-Fen He; Cai Li

doi:10.1107/S1600536809013518

. 2009 Apr 18;65(Pt 5):m527. doi: 10.1107/S1600536809013518

Aqua(2,2′-bipyrimidine-κ² N,N′)(succinato-κ² O ¹,O ⁴)copper(II) dihydrate

Xi-Jun Ke ^a, Dong-Sheng Li ^a,^*, Jun Zhao ^a, Qiu-Fen He ^a, Cai Li ^a

PMCID: PMC2977583 PMID: 21583769

Abstract

In the crystal structure of the title compound, [Cu(C₄H₄O₄)(C₈H₆N₄)(H₂O)]·2H₂O, the Cu^II atom is chelated by a 2,2′-bipyrimidine (bpm) ligand and a succinate anion in the basal plane; a water molecule in the apical position completes the slightly distorted square-pyramidal coordination geometry. Another carboxylate O atom from an adjacent complex is located in the opposite apical direction, with a Cu⋯O distance of 2.706 (3) Å, and is not considered as a bridging atom. Extensive O—H⋯O and O—H⋯N hydrogen bonding is present in the crystal structure.

Related literature

For general background, see: McCann et al. (1997 ▶); Ray et al. (2004 ▶); Zhang et al. (2004 ▶).

Experimental

Crystal data

[Cu(C₄H₄O₄)(C₈H₆N₄)(H₂O)]·2H₂O
M _r = 391.83
Monoclinic,
a = 10.6905 (8) Å
b = 18.9321 (14) Å
c = 7.6105 (6) Å
β = 92.2290 (10)°
V = 1539.2 (2) Å³
Z = 4
Mo Kα radiation
μ = 1.46 mm⁻¹
T = 293 K
0.30 × 0.20 × 0.09 mm

Data collection

Bruker SMART CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T _min = 0.700, T _max = 0.877
7725 measured reflections
2735 independent reflections
2085 reflections with I > 2σ(I)
R _int = 0.036

Refinement

R[F ² > 2σ(F ²)] = 0.043
wR(F ²) = 0.123
S = 1.06
2735 reflections
235 parameters
10 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.46 e Å⁻³
Δρ_min = −0.66 e Å⁻³

Data collection: SMART (Bruker, 1997 ▶); cell refinement: SAINT (Bruker, 1997 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Supplementary Material

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809013518/xu2509sup1.cif

e-65-0m527-sup1.cif^{(20.4KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809013518/xu2509Isup2.hkl

e-65-0m527-Isup2.hkl^{(134.3KB, hkl)}

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

Table 1. Selected bond lengths (Å).

Cu1—O1	2.386 (3)
Cu1—O2	1.918 (3)
Cu1—O5	1.940 (3)
Cu1—N1	2.017 (3)
Cu1—N2	2.012 (3)

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Table 2. Hydrogen-bond geometry (Å, °).

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1A⋯O1W	0.85 (4)	1.89 (4)	2.703 (5)	162 (4)
O1—H1B⋯O4ⁱ	0.85 (4)	2.05 (4)	2.903 (4)	178 (4)
O1W—H1WA⋯O2Wⁱⁱ	0.85 (4)	1.950 (17)	2.790 (6)	169 (5)
O1W—H1WB⋯N3ⁱⁱⁱ	0.84 (4)	2.45 (5)	3.216 (5)	152 (4)
O1W—H1WB⋯N4ⁱⁱⁱ	0.84 (4)	2.46 (4)	3.130 (5)	137 (5)
O2W—H2WA⋯O3ⁱⁱⁱ	0.85 (4)	2.04 (4)	2.876 (6)	167 (5)
O2W—H2WB⋯O3^iv	0.85 (4)	1.94 (4)	2.777 (5)	168 (4)

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

Acknowledgments

This work was supported financially by the National Natural Science Foundation of China (grant No. 20773104), the Program for New Century Excellent Talents in Universities (NCET-06-0891), the Natural Science Foundation of Hubei/Shaanxi Provinces of China (2008CDB030) and the Important Project of Hubei Provincial Education Office, China (Z20091301).

supplementary crystallographic information

Comment

Recently, the area of metal-organic framework materials has become one of the intense research activities for their fascinating structural diversities and potential applications in catalysis, nonlinear optics and molecular sensing. As an important family of multidentate O-donor ligands, saturated aliphatic carboxylate ligands have been extensively employed in the preparation of metal-organic complexes because of their potential properties and intriguing structural topologies (McCann et al., 1997; Ray et al., 2004; Zhang et al. 2004). Herein, we report the structure of the title complex.

The title compound contains one Cu^II cation, one suc ligands, one bpm ligands, one coordinated water and two lattice water molecules, as illustrated in Fig. 1. The Cu^II atom has a slightly distored square-pyramidal geometry (Table 1), in which the Cu^IIatom is coordinated by two N atoms of bpm ligand, two O atoms from carboxyl groups of succinate anions and one O atom from coordinated water molecule. Each unit is connected by O—H···O hydrogen bonds between carboxyl groups and coordinated water molecules (Table 2) into one-dimensional chain along c-axis. The lattice water molecule acts as both hydrogen-bond donor and acceptor. Just through hydrogen bonds (O—H···O) involving lattice water molecules, those one-dimensional chains are further connected to generate a three-dimensional supramolecular framework.

Experimental

A mixture of CuCl₂.2H₂O (0.017 g, 0.1 mmol), bpm (0.015 g, 0.1 mmol), sodium succinate (0.0139 g, 0.1 mmol) and distilled water (10 ml) was sealed in a 25 ml Teflon-lined stainless autoclave. The pH value of the mixture was adjusted to 6 by an aqueous solution of NaOH (0.1 mol/L), and then heated at 393 K for 3 days; blue crystals were obtained on cooling to room temperature at 5 K/h.