catena-Poly[[bis­(acetato-κO)aqua­copper(II)]-μ-5-(pyridin-3-yl)pyrimidine-κ2N1:N5]

Sun, J.-F.; Hou, G.-G.; Dai, X.-P.

doi:10.1107/S160053681105481X

metal-organic compounds

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ISSN: 2056-9890

Volume 68| Part 1| January 2012| Page m91

doi:10.1107/S160053681105481X

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catena-Poly[[bis(acetato-κO)aquacopper(II)]-μ-5-(pyridin-3-yl)pyrimidine-κ²N¹:N⁵]

Ju-Feng Sun,^a Gui-Ge Hou ^a ^* and Xian-Ping Dai ^a

^aCollege of Pharmacy, Binzhou Medical University, Yantai 264003, People's Republic of China
^*Correspondence e-mail: guigehou@163.com

(Received 8 September 2011; accepted 20 December 2011; online 23 December 2011)

In the title compound, [Cu(CH₃CO₂)₂(C₉H₇N₃)(H₂O)]_n, the Cu^II ion is pentacoordinated in a square-pyramidal geometry. The N atoms of the two chelating symmetry-related 5-(pyridin-3-yl)pyrimidine ligands and the O atoms of the two monodentate acetate anions are nearly coplanar, with a mean deviation from the least-squares plane of 0.157 (2) Å and the Cu^II ion is displaced by 0.050 (3) Å from this plane towards the apical water O atom. Bridging through the bis-monodentate 5-(pyridin-3-yl)pyrimidine ligand forms a one-dimensional coordination polymer extending parallel to [010]. In the crystal, O—H⋯O hydrogen bonds link the molecules into a two-dimensional supramolecular structure parallel to (100). The crystal studied was an inversion twin with a 0.57 (3):0.43 (3) domain ratio.

Related literature

For background to the network topologies and applications of coordination polymers, see: Allendorf et al. (2009 ); Evans & Lin (2002 ); Fujita et al. (2005 ); He et al. (2006 ); Hou et al. (2010 ). For complexes with 5-(4-pyridyl)pyrimidine, see: Thébault et al. (2006 ).

Experimental

Crystal data

[Cu(C₂H₃O₂)₂(C₉H₇N₃)(H₂O)]
M_r = 356.82
Monoclinic, P c
a = 9.154 (2) Å
b = 7.9940 (19) Å
c = 10.590 (2) Å
β = 106.040 (3)°
V = 744.8 (3) Å³
Z = 2
Mo Kα radiation
μ = 1.49 mm⁻¹
T = 298 K
0.12 × 0.10 × 0.10 mm

Data collection

Bruker SMART APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2003 ) T_min = 0.841, T_max = 0.865
3778 measured reflections
2305 independent reflections
2226 reflections with I > 2σ(I)
R_int = 0.028

Refinement

R[F² > 2σ(F²)] = 0.050
wR(F²) = 0.118
S = 1.10
2305 reflections
203 parameters
2 restraints
H-atom parameters constrained
Δρ_max = 1.20 e Å⁻³
Δρ_min = −0.57 e Å⁻³
Absolute structure: Flack (1983 ), 912 Friedel pairs
Flack parameter: 0.43 (3)

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H5A⋯O4ⁱ	0.82	2.04	2.734 (7)	143
O5—H5B⋯O2	0.82	1.92	2.606 (7)	141
Symmetry code: (i) $[x, -y+1, z+{\script{1\over 2}}]$ .

Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT (Bruker, 2003); 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.

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S160053681105481X/lx2203sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S160053681105481X/lx2203Isup2.hkl

checkCIF report

Comment top

Asymmetric organic ligands with various topologies and coordination natures, are widely used in the construction of coordination polymers and supramolecular complexes by chemists. Some of them exhibit encouraging potential for application in magnetic (He et al., 2006), luminescent property (Allendorf et al., 2009; Hou et al., 2010) and nonlinear optical materials (Evans et al., 2002). Among these strategies, the geometry of organic ligands is one of the most important factors in determining the structure of the framework. Pyrimidine derivatives have been widely used in supramolecular chemistry and many coordination polymers with versatile structures and potential properties have been reported (Thébault, et al., 2006; Fujita, et al., 2005). For example, Champness and co-workers have reported a highly unusual three-dimensional polymer, [Cu₃I₃(5-(4-Pyridyl)pyrimidine)]_n, in which the 5-(4-Pyridyl)pyrimidine ligand bridges two-dimensional brick-wall (CuI)_n sheets (Thébault, et al., 2006). In this work, we employed 5-(pyridin-3-yl)pyrimidine and acetate as ligands.

The crystal studied of the title compound was an inversion twin with a 0.57 (3):0.43 (3) domain ratio. In the title complex, the Cu²⁺ ion is pentacoordinated, with two different N atoms of the chelating 5-(pyridin-3-yl)pyrimidine ligand and two O atoms of two acetate ligands in the basal plane and the O atom of water molecule completing the square-pyramidal geometry from the apical site (Fig. 1). The pyrimidine and pyridine rings in the asymmetric ligand are seriously twisted. The corresponding dihedral angle is about 47.1 (1)°, which is distinctly larger than the reported value of 34.0 (1)° in [Cu₃I₃(5-(4-pyridyl)pyrimidine)]_n (Thébault, et al., 2006). The atoms N1ⁱ, N2, O1 and O3ⁱ [Symmetry code: (i)x - 1, -y + 1, z - 1/2] are on the nearly coplanar, with a mean deviation from the least-squares plane of 0.157 (2) Å and the Cu atom is displaced by 0.050 (3) Å from this plane towards the apical O atom. Further coordination via the bidentate 5-(pyridin-3-yl)pyrimidine ligand forms a one-dimensional coordination polymer extending parallel to [010]. In the crystal structure (Fig. 2), intermolecular O–H···O hydrogen bonds link the molecules into a 2D supramolecular structure (Table 1).

Related literature top

For background to the network topologies and applications of coordination polymers, see: Allendorf et al. (2009); Evans & Lin (2002); Fujita et al. (2005); He et al. (2006); Hou et al. (2010). For complexes with 5-(4-pyridyl)pyrimidine, see: Thébault et al. (2006).

Experimental top

A solution of Cu(CH₃COO)₂ (10.0 mg, 0.050 mmol) in CH₃CN (2 ml) was layered into a solution of 5-(pyridin-3-yl)pyrimidine (7.8 mg, 0.050 mmol) in CH₂Cl₂ (2 ml) solvent. The solutions were left for about three weeks at room temperature, and blue crystals were obtained. Yield, 73%.

Computing details top

Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT (Bruker, 2003); 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 (Sheldrick, 2008).

Figures top

	Fig. 1. The molecular structure of the title compound with the atom-labelling scheme. Displacement ellipsoids are drawn at the 30% probability level. H atoms are presented as small spheres of arbitrary radius. [Symmetry codes: (i) x - 1, -y + 1, z - 1/2.]
	Fig. 2. Two dimensional hydrogenbond interactions in the title compound. H atoms non-participating in hydrogen-bonding were omitted for clarity. [symmetry code: (iii) x, -y + 1, z - 1/2]

catena-Poly[[bis(acetato-κO)aquacopper(II)]-µ- 5-(pyridin-3-yl)pyrimidine-κ²N¹:N⁵] top

Crystal data top

[Cu(C₂H₃O₂)₂(C₉H₇N₃)(H₂O)]	F(000) = 366
M_r = 356.82	D_x = 1.591 Mg m⁻³
Monoclinic, Pc	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P -2yc	Cell parameters from 1345 reflections
a = 9.154 (2) Å	θ = 2.3–23.5°
b = 7.9940 (19) Å	µ = 1.49 mm⁻¹
c = 10.590 (2) Å	T = 298 K
β = 106.040 (3)°	Block, blue
V = 744.8 (3) Å³	0.12 × 0.10 × 0.10 mm
Z = 2

Data collection top

Bruker SMART APEX CCD diffractometer	2305 independent reflections
Radiation source: fine-focus sealed tube	2226 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.028
ϕ and ω scans	θ_max = 25.5°, θ_min = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2003)	h = −11→7
T_min = 0.841, T_max = 0.865	k = −9→9
3778 measured reflections	l = −12→12

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F² > 2σ(F²)] = 0.050	H-atom parameters constrained
wR(F²) = 0.118	w = 1/[σ²(F_o²) + (0.0642P)² + 0.3262P] where P = (F_o² + 2F_c²)/3
S = 1.10	(Δ/σ)_max < 0.001
2305 reflections	Δρ_max = 1.20 e Å⁻³
203 parameters	Δρ_min = −0.57 e Å⁻³
2 restraints	Absolute structure: Flack (1983), 912 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.43 (3)

Crystal data top

[Cu(C₂H₃O₂)₂(C₉H₇N₃)(H₂O)]	V = 744.8 (3) Å³
M_r = 356.82	Z = 2
Monoclinic, Pc	Mo Kα radiation
a = 9.154 (2) Å	µ = 1.49 mm⁻¹
b = 7.9940 (19) Å	T = 298 K
c = 10.590 (2) Å	0.12 × 0.10 × 0.10 mm
β = 106.040 (3)°

Data collection top

Bruker SMART APEX CCD diffractometer	2305 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2003)	2226 reflections with I > 2σ(I)
T_min = 0.841, T_max = 0.865	R_int = 0.028
3778 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.050	H-atom parameters constrained
wR(F²) = 0.118	Δρ_max = 1.20 e Å⁻³
S = 1.10	Δρ_min = −0.57 e Å⁻³
2305 reflections	Absolute structure: Flack (1983), 912 Friedel pairs
203 parameters	Absolute structure parameter: 0.43 (3)
2 restraints

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Cu1	0.61030 (11)	0.52089 (7)	0.66628 (10)	0.0291 (2)
N1	−0.1787 (6)	0.3833 (6)	0.1934 (5)	0.0305 (12)
N2	0.4051 (5)	0.4089 (6)	0.6244 (4)	0.0268 (11)
N3	0.2208 (7)	0.2714 (9)	0.7028 (5)	0.0482 (16)
O1	0.5280 (5)	0.7024 (5)	0.5469 (4)	0.0314 (10)
O2	0.4417 (8)	0.8581 (8)	0.6826 (5)	0.0735 (19)
O3	0.7014 (5)	0.3218 (5)	0.7628 (4)	0.0334 (10)
O4	0.7659 (6)	0.2455 (7)	0.5853 (4)	0.0545 (14)
O5	0.5716 (6)	0.6364 (6)	0.8582 (4)	0.0468 (12)
H5A	0.6520	0.6362	0.9166	0.070*
H5B	0.5193	0.7202	0.8342	0.070*
C1	−0.1278 (8)	0.3318 (7)	0.0925 (6)	0.0324 (14)
H1	−0.1942	0.3295	0.0084	0.039*
C2	0.0175 (9)	0.2835 (9)	0.1108 (6)	0.0374 (16)
H2	0.0487	0.2476	0.0388	0.045*
C3	0.1209 (9)	0.2859 (8)	0.2328 (6)	0.0370 (16)
H3	0.2219	0.2558	0.2442	0.044*
C4	0.0683 (7)	0.3352 (7)	0.3387 (6)	0.0266 (13)
C5	−0.0823 (7)	0.3815 (7)	0.3133 (6)	0.0268 (13)
H5	−0.1184	0.4131	0.3838	0.032*
C6	0.3104 (7)	0.4091 (7)	0.5014 (6)	0.0277 (13)
H6	0.3416	0.4589	0.4338	0.033*
C7	0.1690 (7)	0.3374 (7)	0.4744 (6)	0.0264 (12)
C8	0.1251 (8)	0.2725 (8)	0.5788 (6)	0.0377 (15)
H8	0.0278	0.2284	0.5643	0.045*
C9	0.3576 (8)	0.3358 (8)	0.7159 (6)	0.0348 (15)
H9	0.4267	0.3281	0.7987	0.042*
C10	0.4699 (8)	0.8334 (8)	0.5766 (5)	0.0347 (15)
C11	0.4311 (13)	0.9693 (10)	0.4751 (9)	0.070 (3)
H11A	0.4048	1.0693	0.5140	0.105*
H11B	0.3465	0.9346	0.4040	0.105*
H11C	0.5172	0.9909	0.4424	0.105*
C12	0.7641 (8)	0.2209 (9)	0.6993 (6)	0.0362 (14)
C13	0.8361 (11)	0.0699 (10)	0.7730 (8)	0.063 (2)
H13A	0.9396	0.0946	0.8194	0.095*
H13B	0.8337	−0.0202	0.7125	0.095*
H13C	0.7814	0.0379	0.8345	0.095*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cu1	0.0200 (3)	0.0287 (3)	0.0328 (3)	−0.0013 (5)	−0.0025 (2)	0.0095 (5)
N1	0.025 (3)	0.032 (3)	0.029 (3)	0.001 (2)	−0.003 (2)	−0.003 (2)
N2	0.018 (3)	0.031 (2)	0.030 (3)	−0.003 (2)	0.005 (2)	0.001 (2)
N3	0.029 (4)	0.075 (4)	0.039 (3)	−0.011 (3)	0.006 (3)	0.008 (3)
O1	0.034 (3)	0.032 (2)	0.025 (2)	0.0038 (18)	0.0027 (18)	0.0034 (17)
O2	0.083 (5)	0.091 (5)	0.049 (3)	0.036 (4)	0.023 (3)	−0.002 (3)
O3	0.028 (3)	0.036 (2)	0.033 (2)	0.0060 (18)	0.0029 (19)	0.0076 (18)
O4	0.057 (4)	0.072 (3)	0.032 (3)	0.004 (3)	0.009 (2)	−0.002 (2)
O5	0.048 (3)	0.052 (3)	0.044 (3)	−0.004 (2)	0.019 (2)	−0.012 (2)
C1	0.037 (4)	0.040 (3)	0.020 (3)	−0.005 (3)	0.006 (3)	−0.006 (2)
C2	0.031 (4)	0.056 (4)	0.029 (3)	−0.003 (3)	0.015 (3)	−0.007 (3)
C3	0.034 (4)	0.047 (4)	0.035 (3)	0.003 (3)	0.019 (3)	−0.003 (3)
C4	0.017 (3)	0.026 (3)	0.033 (3)	0.002 (2)	0.002 (2)	0.002 (2)
C5	0.026 (3)	0.028 (3)	0.025 (3)	0.004 (2)	0.005 (2)	−0.007 (2)
C6	0.022 (3)	0.033 (3)	0.026 (3)	0.000 (2)	0.003 (2)	−0.002 (2)
C7	0.021 (3)	0.031 (3)	0.026 (3)	0.004 (2)	0.005 (2)	0.002 (2)
C8	0.017 (3)	0.055 (4)	0.038 (3)	−0.005 (3)	0.003 (3)	0.002 (3)
C9	0.031 (4)	0.042 (4)	0.028 (3)	0.000 (3)	0.003 (3)	0.000 (3)
C10	0.035 (4)	0.044 (3)	0.023 (3)	0.000 (3)	0.005 (3)	−0.006 (2)
C11	0.084 (7)	0.041 (4)	0.073 (6)	0.009 (4)	0.002 (5)	0.012 (4)
C12	0.023 (3)	0.053 (4)	0.028 (3)	−0.004 (3)	−0.001 (3)	−0.003 (3)
C13	0.074 (6)	0.046 (4)	0.063 (5)	0.022 (4)	0.008 (4)	0.004 (4)

Geometric parameters (Å, º) top

Cu1—O1	1.935 (4)	C2—C3	1.375 (9)
Cu1—O3	1.950 (4)	C2—H2	0.9300
Cu1—N2	2.016 (5)	C3—C4	1.395 (9)
Cu1—N1ⁱ	2.023 (5)	C3—H3	0.9300
Cu1—O5	2.347 (4)	C4—C5	1.380 (8)
N1—C5	1.332 (7)	C4—C7	1.478 (7)
N1—C1	1.343 (8)	C5—H5	0.9300
N1—Cu1ⁱⁱ	2.023 (5)	C6—C7	1.372 (8)
N2—C9	1.306 (8)	C6—H6	0.9300
N2—C6	1.350 (7)	C7—C8	1.378 (9)
N3—C9	1.325 (9)	C8—H8	0.9300
N3—C8	1.362 (8)	C9—H9	0.9300
O1—C10	1.253 (7)	C10—C11	1.500 (10)
O2—C10	1.236 (8)	C11—H11A	0.9600
O3—C12	1.283 (8)	C11—H11B	0.9600
O4—C12	1.228 (8)	C11—H11C	0.9600
O5—H5A	0.8200	C12—C13	1.488 (10)
O5—H5B	0.8218	C13—H13A	0.9600
C1—C2	1.346 (10)	C13—H13B	0.9600
C1—H1	0.9300	C13—H13C	0.9600

O1—Cu1—O3	170.9 (2)	N1—C5—C4	123.5 (6)
O1—Cu1—N2	91.05 (19)	N1—C5—H5	118.3
O3—Cu1—N2	89.44 (19)	C4—C5—H5	118.3
O1—Cu1—N1ⁱ	89.60 (19)	N2—C6—C7	121.2 (6)
O3—Cu1—N1ⁱ	88.9 (2)	N2—C6—H6	119.4
N2—Cu1—N1ⁱ	173.7 (2)	C7—C6—H6	119.4
O1—Cu1—O5	98.41 (17)	C6—C7—C8	117.3 (5)
O3—Cu1—O5	90.70 (18)	C6—C7—C4	120.4 (5)
N2—Cu1—O5	90.64 (19)	C8—C7—C4	122.3 (5)
N1ⁱ—Cu1—O5	95.44 (19)	N3—C8—C7	121.5 (6)
C5—N1—C1	118.1 (5)	N3—C8—H8	119.2
C5—N1—Cu1ⁱⁱ	119.6 (4)	C7—C8—H8	119.2
C1—N1—Cu1ⁱⁱ	122.1 (4)	N2—C9—N3	126.5 (6)
C9—N2—C6	117.4 (5)	N2—C9—H9	116.8
C9—N2—Cu1	121.1 (4)	N3—C9—H9	116.8
C6—N2—Cu1	121.5 (4)	O2—C10—O1	124.8 (6)
C9—N3—C8	115.9 (6)	O2—C10—C11	117.9 (7)
C10—O1—Cu1	125.3 (4)	O1—C10—C11	117.3 (6)
C12—O3—Cu1	115.3 (4)	C10—C11—H11A	109.5
Cu1—O5—H5A	109.5	C10—C11—H11B	109.5
Cu1—O5—H5B	105.5	H11A—C11—H11B	109.5
H5A—O5—H5B	124.0	C10—C11—H11C	109.5
N1—C1—C2	121.3 (6)	H11A—C11—H11C	109.5
N1—C1—H1	119.3	H11B—C11—H11C	109.5
C2—C1—H1	119.3	O4—C12—O3	123.0 (6)
C1—C2—C3	121.8 (7)	O4—C12—C13	121.4 (7)
C1—C2—H2	119.1	O3—C12—C13	115.6 (6)
C3—C2—H2	119.1	C12—C13—H13A	109.5
C2—C3—C4	117.3 (7)	C12—C13—H13B	109.5
C2—C3—H3	121.4	H13A—C13—H13B	109.5
C4—C3—H3	121.4	C12—C13—H13C	109.5
C5—C4—C3	117.9 (5)	H13A—C13—H13C	109.5
C5—C4—C7	120.5 (5)	H13B—C13—H13C	109.5
C3—C4—C7	121.6 (5)

O1—Cu1—N2—C9	−140.6 (5)	C1—N1—C5—C4	2.4 (8)
O3—Cu1—N2—C9	48.5 (5)	Cu1ⁱⁱ—N1—C5—C4	−172.9 (4)
N1ⁱ—Cu1—N2—C9	123.5 (18)	C3—C4—C5—N1	−0.8 (9)
O5—Cu1—N2—C9	−42.2 (5)	C7—C4—C5—N1	179.5 (5)
O1—Cu1—N2—C6	38.1 (4)	C9—N2—C6—C7	0.9 (8)
O3—Cu1—N2—C6	−132.8 (4)	Cu1—N2—C6—C7	−177.9 (4)
N1ⁱ—Cu1—N2—C6	−58 (2)	N2—C6—C7—C8	3.0 (8)
O5—Cu1—N2—C6	136.5 (4)	N2—C6—C7—C4	−178.5 (5)
O3—Cu1—O1—C10	−178.3 (11)	C5—C4—C7—C6	−132.9 (6)
N2—Cu1—O1—C10	88.7 (5)	C3—C4—C7—C6	47.5 (8)
N1ⁱ—Cu1—O1—C10	−97.5 (5)	C5—C4—C7—C8	45.5 (8)
O5—Cu1—O1—C10	−2.1 (5)	C3—C4—C7—C8	−134.1 (6)
O1—Cu1—O3—C12	5.4 (16)	C9—N3—C8—C7	−0.2 (10)
N2—Cu1—O3—C12	98.5 (5)	C6—C7—C8—N3	−3.4 (9)
N1ⁱ—Cu1—O3—C12	−75.4 (5)	C4—C7—C8—N3	178.2 (6)
O5—Cu1—O3—C12	−170.9 (4)	C6—N2—C9—N3	−5.1 (10)
C5—N1—C1—C2	−1.7 (9)	Cu1—N2—C9—N3	173.6 (6)
Cu1ⁱⁱ—N1—C1—C2	173.5 (5)	C8—N3—C9—N2	4.8 (10)
N1—C1—C2—C3	−0.6 (11)	Cu1—O1—C10—O2	−8.3 (10)
C1—C2—C3—C4	2.1 (11)	Cu1—O1—C10—C11	172.2 (5)
C2—C3—C4—C5	−1.4 (9)	Cu1—O3—C12—O4	−0.8 (9)
C2—C3—C4—C7	178.2 (6)	Cu1—O3—C12—C13	179.0 (5)

Symmetry codes: (i) x+1, −y+1, z+1/2; (ii) x−1, −y+1, z−1/2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5A···O4ⁱⁱⁱ	0.82	2.04	2.734 (7)	143
O5—H5B···O2	0.82	1.92	2.606 (7)	141

Symmetry code: (iii) x, −y+1, z+1/2.

Experimental details

Crystal data
Chemical formula	[Cu(C₂H₃O₂)₂(C₉H₇N₃)(H₂O)]
M_r	356.82
Crystal system, space group	Monoclinic, Pc
Temperature (K)	298
a, b, c (Å)	9.154 (2), 7.9940 (19), 10.590 (2)
β (°)	106.040 (3)
V (Å³)	744.8 (3)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	1.49
Crystal size (mm)	0.12 × 0.10 × 0.10

Data collection
Diffractometer	Bruker SMART APEX CCD diffractometer
Absorption correction	Multi-scan (SADABS; Bruker, 2003)
T_min, T_max	0.841, 0.865
No. of measured, independent and observed [I > 2σ(I)] reflections	3778, 2305, 2226
R_int	0.028
(sin θ/λ)_max (Å⁻¹)	0.606

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.050, 0.118, 1.10
No. of reflections	2305
No. of parameters	203
No. of restraints	2
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	1.20, −0.57
Absolute structure	Flack (1983), 912 Friedel pairs
Absolute structure parameter	0.43 (3)

Computer programs: SMART (Bruker, 2003), SAINT (Bruker, 2003), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5A···O4ⁱ	0.82	2.04	2.734 (7)	142.8
O5—H5B···O2	0.82	1.92	2.606 (7)	141.1

Symmetry code: (i) x, −y+1, z+1/2.

Acknowledgements

We are grateful for financial support from the National Natural Science Foundation of China (grant No. 30970298), and we are also thankful for financial support from the Foundation of Shandong province (No. J11LF27) and the Foundation of Yantai City (No. 2011076).

References

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