Poly[diaqua-(μ(3)-pyridine-3,5-dicarboxyl-ato-κN:O:O)copper(II)].

The title complex, [Cu(C(7)H(3)NO(4))(H(2)O)(2)](n), was prepared under hydro-thermal reaction conditions. In the crystal structure, the Cu(II) cation is located on a twofold rotation axis and is coordinated by two carboxyl-ate O atoms and one N atom from three pyridine-3,5-dicarboxyl-ate (PDA) anions and two water mol-ecules with a distorted trigonal-bipyramidal geometry. The tridentate PDA anion is also located on the twofold rotation axis and bridges the Cu(II) cations to form a two-dimensional polymeric layer. O-H⋯O hydrogen bonding between layers links the two-dimensional layers into a three-dimensional supra-molecular framework.

Related literature

For background, see: Chang et al. (2005 ▶); Hou et al. (2004 ▶). For related structures, see: Plater et al. (1998 ▶); Whitfield et al. (2001 ▶).

Experimental

Crystal data

[Cu(C7H3NO4)(H2O)2]

M = 264.68

Monoclinic,

a = 10.1285 (16) Å

b = 12.0669 (19) Å

c = 7.2770 (11) Å

β = 101.584 (2)°

V = 871.3 (2) Å3

Z = 4

Mo Kα radiation

μ = 2.52 mm−1

T = 298 K

0.23 × 0.18 × 0.07 mm

Data collection

Bruker APEXII 1000 CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 2004 ▶) T min = 0.588, T max = 0.840

2751 measured reflections

1003 independent reflections

892 reflections with I > 2σ(I)

R int = 0.024

Refinement

R[F 2 > 2σ(F 2)] = 0.048

wR(F 2) = 0.148

S = 1.00

1003 reflections

70 parameters

H-atom parameters constrained

Δρmax = 1.31 e Å−3

Δρmin = −0.48 e Å−3

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT (Bruker, 2004 ▶); 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 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809013889/xu2500sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809013889/xu2500Isup2.hkl

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

[Cu(C7H3NO4)(H2O)2]	F(000) = 532
Mr = 264.68	Dx = 2.018 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 2266 reflections
a = 10.1285 (16) Å	θ = 2.7–28.3°
b = 12.0669 (19) Å	µ = 2.52 mm−1
c = 7.2770 (11) Å	T = 298 K
β = 101.584 (2)°	Block, green
V = 871.3 (2) Å3	0.23 × 0.18 × 0.07 mm
Z = 4

Bruker APEXII 1000 CCD area-detector diffractometer	1003 independent reflections
Radiation source: fine-focus sealed tube	892 reflections with I > 2σ(I)
graphite	Rint = 0.024
φ and ω scans	θmax = 28.3°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 2004)	h = −13→12
Tmin = 0.588, Tmax = 0.840	k = −15→12
2751 measured reflections	l = −9→9

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.048	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.148	H-atom parameters constrained
S = 1.00	w = 1/[σ2(Fo2) + (0.108P)2 + 2.2514P] where P = (Fo2 + 2Fc2)/3
1003 reflections	(Δ/σ)max < 0.001
70 parameters	Δρmax = 1.31 e Å−3
0 restraints	Δρmin = −0.48 e Å−3

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

	x	y	z	Uiso*/Ueq
Cu1	0.5000	0.16047 (5)	0.2500	0.0252 (3)
O1W	0.4771 (4)	0.1611 (2)	−0.0245 (5)	0.0387 (8)
H1WA	0.5216	0.1161	−0.0782	0.046*
H1WB	0.4226	0.2065	−0.0896	0.046*
O1	0.6503 (3)	0.0232 (3)	0.2667 (5)	0.0387 (8)
O2	0.7647 (4)	0.1761 (3)	0.2777 (7)	0.0573 (12)
C1	0.7562 (4)	0.0748 (4)	0.2691 (6)	0.0289 (9)
C2	0.8837 (3)	0.0104 (3)	0.2610 (5)	0.0214 (7)
C3	1.0000	0.0672 (4)	0.2500	0.0227 (10)
H3A	1.0000	0.1443	0.2500	0.027*
C4	0.8885 (3)	−0.1037 (3)	0.2620 (5)	0.0227 (8)
H4A	0.8109	−0.1426	0.2713	0.027*
N1	1.0000	−0.1614 (3)	0.2500	0.0215 (9)

	U11	U22	U33	U12	U13	U23
Cu1	0.0257 (4)	0.0176 (4)	0.0328 (4)	0.000	0.0073 (3)	0.000
O1W	0.049 (2)	0.0299 (18)	0.0370 (17)	0.0036 (12)	0.0074 (15)	−0.0021 (12)
O1	0.0211 (15)	0.0452 (19)	0.0507 (19)	0.0075 (12)	0.0097 (13)	−0.0097 (15)
O2	0.040 (2)	0.0264 (19)	0.101 (4)	0.0149 (14)	0.005 (2)	−0.0080 (18)
C1	0.0189 (19)	0.029 (2)	0.036 (2)	0.0121 (15)	−0.0006 (15)	−0.0074 (16)
C2	0.0162 (16)	0.0185 (17)	0.0293 (17)	0.0049 (12)	0.0043 (14)	−0.0009 (14)
C3	0.022 (3)	0.013 (2)	0.032 (3)	0.000	0.001 (2)	0.000
C4	0.0135 (16)	0.0187 (18)	0.0352 (19)	−0.0015 (12)	0.0033 (14)	−0.0009 (14)
N1	0.017 (2)	0.013 (2)	0.035 (2)	0.000	0.0062 (18)	0.000

Cu1—O1Wi	1.964 (4)	C1—C2	1.518 (5)
Cu1—O1W	1.964 (4)	C2—C4	1.378 (5)
Cu1—N1ii	2.149 (4)	C2—C3	1.379 (4)
Cu1—O1i	2.236 (3)	C3—C2iii	1.379 (4)
Cu1—O1	2.236 (3)	C3—H3A	0.9300
O1W—H1WA	0.8500	C4—N1	1.344 (4)
O1W—H1WB	0.8500	C4—H4A	0.9300
O1—C1	1.238 (5)	N1—C4iii	1.344 (4)
O2—C1	1.226 (5)	N1—Cu1iv	2.149 (4)
O1Wi—Cu1—O1W	179.54 (17)	O2—C1—C2	117.5 (4)
O1Wi—Cu1—N1ii	89.77 (8)	O1—C1—C2	118.9 (4)
O1W—Cu1—N1ii	89.77 (8)	C4—C2—C3	117.8 (3)
O1Wi—Cu1—O1i	89.90 (13)	C4—C2—C1	122.8 (3)
O1W—Cu1—O1i	90.44 (13)	C3—C2—C1	119.4 (4)
N1ii—Cu1—O1i	137.80 (9)	C2—C3—C2iii	120.4 (5)
O1Wi—Cu1—O1	90.44 (13)	C2—C3—H3A	119.8
O1W—Cu1—O1	89.90 (13)	C2iii—C3—H3A	119.8
N1ii—Cu1—O1	137.80 (9)	N1—C4—C2	123.2 (3)
O1i—Cu1—O1	84.40 (18)	N1—C4—H4A	118.4
Cu1—O1W—H1WA	120.0	C2—C4—H4A	118.4
Cu1—O1W—H1WB	120.0	C4iii—N1—C4	117.6 (4)
H1WA—O1W—H1WB	120.0	C4iii—N1—Cu1iv	121.2 (2)
C1—O1—Cu1	101.9 (3)	C4—N1—Cu1iv	121.2 (2)
O2—C1—O1	123.7 (4)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O1v	0.85	2.53	3.377 (5)	178
O1W—H1WB···O2vi	0.85	2.21	3.052 (5)	171

Table 1

Selected geometric parameters (Å, °)

Cu1—O1W	1.964 (4)
Cu1—N1i	2.149 (4)
Cu1—O1	2.236 (3)

Symmetry codes: (i) ; (ii) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WA⋯O1iii	0.85	2.53	3.377 (5)	178
O1W—H1WB⋯O2iv	0.85	2.21	3.052 (5)	171

Symmetry codes: (iii) ; (iv) .