catena-Poly[[[triaqua-copper(II)]-μ-pyridine-2,3-dicarboxyl-ato-κN,O:O] monohydrate].

In the title compound, {[Cu(C(7)H(3)NO(4))(H(2)O)(3)]·H(2)O}(n), the Cu(II) ion is bonded to three water mol-ecules, one N,O-bidentate pyridine-2,3-dicarboxyl-ate dianion and one O-bonded symmetry-generated dianion, resulting in a distorted CuNO(5) octa-hedral geometry. The bridging ligand results in an infinite chain. A network of O-H⋯O hydrogen bonds helps to establish the crystal structure.

Related literature

For background, see: Serre et al. (2005 ▶).

Experimental

Crystal data

[Cu(C7H3NO4)(H2O)3]·H2O

M = 300.71

Monoclinic,

a = 8.513 (3) Å

b = 17.983 (3) Å

c = 7.493 (3) Å

β = 114.486 (10)°

V = 1043.9 (6) Å3

Z = 4

Mo Kα radiation

μ = 2.13 mm−1

T = 296 (2) K

0.40 × 0.28 × 0.22 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2004 ▶) T min = 0.484, T max = 0.652

2686 measured reflections

1322 independent reflections

1310 reflections with I > 2σ(I)

R int = 0.028

Refinement

R[F 2 > 2σ(F 2)] = 0.030

wR(F 2) = 0.089

S = 1.00

1322 reflections

180 parameters

14 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.61 e Å−3

Δρmin = −0.60 e Å−3

Absolute structure: Flack (1983 ▶), 290 Friedel pairs

Flack parameter: 0.05 (3)

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT-Plus (Bruker, 2004 ▶); data reduction: SAINT-Plus; 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 global, I. DOI: 10.1107/S1600536808025439/hb2747sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808025439/hb2747Isup2.hkl

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

[Cu(C7H3NO4)(H2O)3]·H2O	F(000) = 612
Mr = 300.71	Dx = 1.913 Mg m−3
Monoclinic, Cc	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C -2yc	Cell parameters from 2692 reflections
a = 8.513 (3) Å	θ = 2.9–28.1°
b = 17.983 (3) Å	µ = 2.13 mm−1
c = 7.493 (3) Å	T = 296 K
β = 114.486 (10)°	Block, blue
V = 1043.9 (6) Å3	0.40 × 0.28 × 0.22 mm
Z = 4

Bruker APEXII CCD diffractometer	1322 independent reflections
Radiation source: fine-focus sealed tube	1310 reflections with I > 2σ(I)
graphite	Rint = 0.028
ω scans	θmax = 26.0°, θmin = 2.9°
Absorption correction: multi-scan (SADABS; Bruker, 2004)	h = −10→10
Tmin = 0.484, Tmax = 0.652	k = −22→22
2686 measured reflections	l = −4→9

Refinement on F2	Hydrogen site location: difmap and geom
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.030	w = 1/[σ2(Fo2) + (0.079P)2 + 0.0702P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.089	(Δ/σ)max < 0.001
S = 1.00	Δρmax = 0.61 e Å−3
1322 reflections	Δρmin = −0.60 e Å−3
180 parameters	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
14 restraints	Extinction coefficient: 0.018 (2)
Primary atom site location: structure-invariant direct methods	Absolute structure: Flack (1983), 290 Friedel pairs
Secondary atom site location: difference Fourier map	Flack parameter: 0.05 (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	0.00453 (5)	0.118674 (19)	0.25189 (5)	0.0226 (2)
C1	−0.1893 (6)	0.1125 (2)	−0.2173 (8)	0.0257 (10)
C2	0.0162 (7)	0.2776 (2)	0.2417 (8)	0.0261 (9)
C3	0.1909 (5)	0.2542 (2)	0.2398 (6)	0.0220 (8)
C4	0.3188 (5)	0.3044 (2)	0.2468 (6)	0.0224 (8)
C5	0.4612 (5)	0.2816 (2)	0.2256 (6)	0.0222 (9)
H5	0.5443	0.3154	0.2266	0.027*
C6	0.4781 (6)	0.2094 (3)	0.2034 (7)	0.0325 (10)
H6	0.5747	0.1922	0.1878	0.039*
C7	0.3554 (7)	0.1592 (3)	0.2028 (8)	0.0350 (10)
H7	0.3719	0.1088	0.1890	0.042*
N1	0.2118 (5)	0.18178 (19)	0.2218 (6)	0.0262 (7)
O1	−0.1400 (5)	0.0911 (2)	−0.0470 (5)	0.0356 (8)
O2	−0.2392 (5)	0.07157 (19)	−0.3667 (5)	0.0363 (7)
O3	−0.0834 (4)	0.22671 (17)	0.2399 (6)	0.0323 (7)
O4	−0.0130 (6)	0.34452 (16)	0.2387 (9)	0.0401 (8)
O5	0.1420 (5)	0.12328 (17)	0.5699 (7)	0.0311 (9)
O6	0.1266 (5)	0.01799 (18)	0.2664 (7)	0.0427 (9)
O7	−0.2021 (4)	0.07356 (18)	0.2898 (5)	0.0309 (7)
O8	0.4601 (7)	−0.0181 (3)	0.4257 (10)	0.0777 (18)
H1W	0.553 (6)	−0.004 (6)	0.515 (11)	0.093*
H2W	0.377 (7)	−0.006 (6)	0.451 (14)	0.093*
H4W	0.105 (10)	0.080 (2)	0.551 (16)	0.093*
H5W	0.092 (12)	−0.008 (5)	0.167 (10)	0.093*
H6W	0.229 (5)	0.011 (5)	0.340 (12)	0.093*
H7W	−0.214 (15)	0.067 (5)	0.393 (9)	0.093*
H8W	−0.195 (16)	0.034 (3)	0.238 (13)	0.093*
H3W	0.248 (3)	0.126 (4)	0.620 (19)	0.093*

	U11	U22	U33	U12	U13	U23
Cu1	0.0221 (3)	0.0153 (3)	0.0307 (3)	−0.0014 (2)	0.0111 (2)	0.0008 (2)
C1	0.024 (2)	0.021 (2)	0.033 (3)	0.0026 (14)	0.013 (2)	0.0011 (15)
C2	0.0229 (19)	0.0210 (17)	0.0315 (18)	0.0045 (18)	0.0084 (15)	−0.0004 (19)
C3	0.0223 (19)	0.0198 (18)	0.0229 (18)	0.0031 (15)	0.0083 (15)	0.0014 (14)
C4	0.0208 (18)	0.0218 (19)	0.0220 (17)	0.0000 (14)	0.0064 (15)	0.0016 (15)
C5	0.026 (2)	0.0141 (17)	0.032 (2)	0.0009 (13)	0.017 (2)	0.0013 (15)
C6	0.034 (3)	0.027 (2)	0.042 (3)	0.0042 (18)	0.022 (2)	0.0008 (16)
C7	0.045 (3)	0.0219 (18)	0.044 (2)	0.0067 (19)	0.025 (2)	0.0011 (18)
N1	0.0284 (18)	0.0215 (16)	0.0293 (17)	0.0018 (14)	0.0125 (15)	−0.0001 (14)
O1	0.0475 (19)	0.0275 (18)	0.0292 (16)	−0.0008 (15)	0.0133 (15)	0.0000 (14)
O2	0.055 (2)	0.0236 (14)	0.0343 (16)	−0.0049 (14)	0.0230 (16)	−0.0069 (13)
O3	0.0226 (17)	0.0253 (16)	0.0519 (19)	0.0004 (12)	0.0185 (14)	0.0011 (14)
O4	0.0274 (17)	0.0214 (15)	0.073 (2)	0.0041 (14)	0.0220 (17)	−0.0029 (19)
O5	0.0266 (16)	0.0281 (19)	0.033 (2)	−0.0011 (11)	0.0062 (16)	−0.0014 (12)
O6	0.0362 (17)	0.0247 (16)	0.056 (2)	0.0078 (15)	0.0077 (15)	−0.0088 (16)
O7	0.0313 (16)	0.0262 (15)	0.0355 (16)	−0.0074 (13)	0.0142 (14)	−0.0040 (14)
O8	0.035 (2)	0.054 (3)	0.108 (4)	0.0047 (18)	−0.006 (3)	−0.023 (3)

Cu1—O7	2.061 (3)	C4—C1ii	1.525 (5)
Cu1—O6	2.068 (3)	C5—C6	1.325 (6)
Cu1—O3	2.071 (3)	C5—H5	0.9300
Cu1—O1	2.119 (4)	C6—C7	1.379 (7)
Cu1—O5	2.178 (5)	C6—H6	0.9300
Cu1—N1	2.187 (4)	C7—N1	1.350 (6)
C1—O1	1.228 (7)	C7—H7	0.9300
C1—O2	1.258 (6)	O5—H4W	0.82 (2)
C1—C4i	1.525 (5)	O5—H3W	0.82 (9)
C2—O4	1.227 (5)	O6—H5W	0.82 (7)
C2—O3	1.244 (6)	O6—H6W	0.83 (7)
C2—C3	1.552 (6)	O7—H7W	0.83 (8)
C3—N1	1.328 (5)	O7—H8W	0.83 (8)
C3—C4	1.399 (6)	O8—H1W	0.84 (8)
C4—C5	1.349 (6)	O8—H2W	0.83 (8)
O7—Cu1—O6	95.00 (16)	C3—C4—C1ii	123.2 (4)
O7—Cu1—O3	93.52 (13)	C6—C5—C4	117.5 (4)
O6—Cu1—O3	171.34 (14)	C6—C5—H5	121.2
O7—Cu1—O1	84.19 (14)	C4—C5—H5	121.2
O6—Cu1—O1	84.83 (16)	C5—C6—C7	121.3 (5)
O3—Cu1—O1	97.60 (15)	C5—C6—H6	119.3
O7—Cu1—O5	88.09 (15)	C7—C6—H6	119.3
O6—Cu1—O5	86.87 (16)	N1—C7—C6	121.4 (4)
O3—Cu1—O5	91.87 (14)	N1—C7—H7	119.3
O1—Cu1—O5	168.12 (14)	C6—C7—H7	119.3
O7—Cu1—N1	171.80 (13)	C3—N1—C7	118.0 (4)
O6—Cu1—N1	92.89 (17)	C3—N1—Cu1	110.5 (3)
O3—Cu1—N1	78.54 (13)	C7—N1—Cu1	131.3 (3)
O1—Cu1—N1	98.75 (15)	C1—O1—Cu1	145.4 (3)
O5—Cu1—N1	90.13 (15)	C2—O3—Cu1	117.2 (3)
O1—C1—O2	125.8 (4)	Cu1—O5—H4W	77 (8)
O1—C1—C4i	118.0 (4)	Cu1—O5—H3W	119 (10)
O2—C1—C4i	116.1 (4)	H4W—O5—H3W	114 (4)
O4—C2—O3	126.1 (5)	Cu1—O6—H5W	118 (7)
O4—C2—C3	117.0 (5)	Cu1—O6—H6W	122 (7)
O3—C2—C3	116.8 (4)	H5W—O6—H6W	114 (9)
N1—C3—C4	120.1 (4)	Cu1—O7—H7W	129 (8)
N1—C3—C2	115.9 (4)	Cu1—O7—H8W	92 (8)
C4—C3—C2	123.9 (4)	H7W—O7—H8W	112 (9)
C5—C4—C3	121.5 (4)	H1W—O8—H2W	111 (4)
C5—C4—C1ii	115.3 (4)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H3W···O4ii	0.82 (9)	1.93 (8)	2.735 (6)	167 (8)
O5—H4W···O6iii	0.82 (2)	2.35 (8)	2.966 (5)	132 (10)
O6—H5W···O5iv	0.82 (7)	2.29 (7)	2.966 (5)	140 (9)
O7—H7W···O2v	0.83 (8)	1.90 (9)	2.720 (5)	169 (8)
O7—H8W···O2iii	0.83 (8)	2.03 (4)	2.825 (5)	162 (11)

Table 1

Selected bond lengths (Å)

Cu1—O7	2.061 (3)
Cu1—O6	2.068 (3)
Cu1—O3	2.071 (3)
Cu1—O1	2.119 (4)
Cu1—O5	2.178 (5)
Cu1—N1	2.187 (4)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H3W⋯O4i	0.82 (9)	1.93 (8)	2.735 (6)	167 (8)
O5—H4W⋯O6ii	0.82 (2)	2.35 (8)	2.966 (5)	132 (10)
O6—H5W⋯O5iii	0.82 (7)	2.29 (7)	2.966 (5)	140 (9)
O7—H7W⋯O2iv	0.83 (8)	1.90 (9)	2.720 (5)	169 (8)
O7—H8W⋯O2ii	0.83 (8)	2.03 (4)	2.825 (5)	162 (11)

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