Diaqua-bis-(2-oxo-2H-chromene-3-carboxyl-ato)copper(II).

In the title compound, [Cu(C(10)H(5)O(4))(2)(H(2)O)(2)], the Cu(II) atom lies on a crystallographic inversion center and exhibits an octa-hedral coordination defined by two O atoms from water mol-ecules in the axial positions and by four O atoms from two deprotonated coumarin-3-carb-oxy-lic acid ligands in the equatorial positions. The angles around the Cu(II) atom vary between 85.32 (6) and 94.68 (6)°. The Cu-O bond distances between the Cu(II) atom and the O atoms vary between 1.9424 (14) and 2.3229 (15) Å. The layers inter-digitate via face-to-face aromatic inter-actions [3.6490 (8) Å] between coumarin moieties such that the inter-layer separation is 10.460 (2) Å, i.e. the length of the c axis. O-H⋯O hydrogen bonds between the H atoms of coordinated water mol-ecules and the O atoms of carboxyl-ate groups link the complex mol-ecules into layers parallel to the ab plane.

Related literature

For background to topological networks, see: Laza­rou et al. (2011 ▶). For applications of copper(II) complexes, see: Eddaoudi et al. (2001 ▶); Kirillov et al. (2010 ▶); Konidaris et al. (2009 ▶). For related structures, see: Wang et al. (2011 ▶).

Experimental

Crystal data

[Cu(C10H5O4)2(H2O)2]

M = 477.86

Triclinic,

a = 6.5884 (13) Å

b = 6.8296 (14) Å

c = 10.460 (2) Å

α = 85.98 (3)°

β = 89.79 (3)°

γ = 65.38 (3)°

V = 426.65 (15) Å3

Z = 1

Mo Kα radiation

μ = 1.35 mm−1

T = 293 K

0.20 × 0.15 × 0.15 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 2008a ▶) T min = 0.785, T max = 0.817

2696 measured reflections

1954 independent reflections

1926 reflections with I > 2σ(I)

R int = 0.014

Refinement

R[F 2 > 2σ(F 2)] = 0.026

wR(F 2) = 0.080

S = 1.10

1954 reflections

146 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.47 e Å−3

Δρmin = −0.59 e Å−3

Data collection: APEX2 (Bruker, 2008 ▶); cell refinement: SAINT (Bruker, 2008 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008b ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008b ▶); molecular graphics: SHELXTL (Sheldrick, 2008b ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536811018708/zk2008sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811018708/zk2008Isup2.hkl

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

[Cu(C10H5O4)2(H2O)2]	Z = 1
Mr = 477.86	F(000) = 243
Triclinic, P1	Dx = 1.860 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 6.5884 (13) Å	Cell parameters from 2273 reflections
b = 6.8296 (14) Å	θ = 3.3–28.3°
c = 10.460 (2) Å	µ = 1.35 mm−1
α = 85.98 (3)°	T = 293 K
β = 89.79 (3)°	Block, green
γ = 65.38 (3)°	0.20 × 0.15 × 0.15 mm
V = 426.65 (15) Å3

Bruker APEXII CCD diffractometer	1954 independent reflections
Radiation source: fine-focus sealed tube	1926 reflections with I > 2σ(I)
graphite	Rint = 0.014
φ and ω scans	θmax = 28.3°, θmin = 3.3°
Absorption correction: multi-scan (SADABS; Sheldrick, 2008a)	h = −8→8
Tmin = 0.785, Tmax = 0.817	k = −6→8
2696 measured reflections	l = −12→13

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)] = 0.026	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.080	H atoms treated by a mixture of independent and constrained refinement
S = 1.10	w = 1/[σ2(Fo2) + (0.0426P)2 + 0.4127P] where P = (Fo2 + 2Fc2)/3
1954 reflections	(Δ/σ)max < 0.001
146 parameters	Δρmax = 0.47 e Å−3
0 restraints	Δρmin = −0.59 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	0.0000	0.5000	0.00966 (11)
O1	0.4519 (2)	0.1657 (2)	0.69122 (12)	0.0146 (3)
O1W	0.4903 (2)	−0.2639 (2)	0.59038 (12)	0.0126 (3)
H1WA	0.3929	−0.2900	0.5568	0.019*
O3	0.1764 (2)	0.1397 (2)	0.48277 (12)	0.0124 (3)
O4	−0.1736 (2)	0.3644 (2)	0.51356 (12)	0.0127 (3)
O2	0.3051 (2)	0.1949 (2)	0.88105 (12)	0.0122 (3)
C1	−0.2504 (3)	0.2859 (3)	1.00004 (18)	0.0135 (3)
H1A	−0.3904	0.3043	0.9699	0.016*
C2	−0.2116 (3)	0.2857 (3)	1.13001 (18)	0.0155 (4)
H2A	−0.3264	0.3068	1.1869	0.019*
C3	−0.0782 (3)	0.2581 (3)	0.91346 (17)	0.0112 (3)
C4	0.1306 (3)	0.2267 (3)	0.96207 (17)	0.0113 (3)
C5	0.1731 (3)	0.2237 (3)	1.09260 (17)	0.0139 (3)
H5A	0.3138	0.2019	1.1231	0.017*
C6	0.0000 (3)	0.2539 (3)	1.17600 (17)	0.0154 (4)
H6A	0.0249	0.2530	1.2635	0.019*
C7	−0.1071 (3)	0.2648 (3)	0.77726 (17)	0.0111 (3)
H7A	−0.2457	0.2871	0.7429	0.013*
C8	0.2831 (3)	0.1975 (3)	0.75042 (17)	0.0110 (3)
C9	0.0633 (3)	0.2392 (3)	0.69730 (17)	0.0103 (3)
C10	0.0214 (3)	0.2495 (3)	0.55452 (17)	0.0103 (3)
H1WB	0.614 (5)	−0.377 (5)	0.577 (3)	0.035 (8)*

	U11	U22	U33	U12	U13	U23
Cu1	0.00616 (16)	0.01127 (16)	0.00921 (16)	−0.00141 (11)	0.00012 (10)	−0.00028 (11)
O1	0.0097 (6)	0.0224 (7)	0.0120 (6)	−0.0065 (5)	0.0005 (5)	−0.0029 (5)
O1W	0.0094 (6)	0.0135 (6)	0.0130 (6)	−0.0029 (5)	−0.0002 (5)	−0.0003 (5)
O3	0.0089 (6)	0.0157 (6)	0.0103 (6)	−0.0025 (5)	−0.0001 (5)	−0.0018 (5)
O4	0.0086 (6)	0.0143 (6)	0.0127 (6)	−0.0022 (5)	−0.0018 (5)	−0.0006 (5)
O2	0.0096 (6)	0.0166 (6)	0.0098 (6)	−0.0050 (5)	−0.0007 (5)	−0.0010 (5)
C1	0.0118 (8)	0.0129 (8)	0.0143 (8)	−0.0039 (6)	0.0025 (7)	−0.0001 (6)
C2	0.0183 (9)	0.0130 (8)	0.0132 (8)	−0.0046 (7)	0.0052 (7)	−0.0004 (6)
C3	0.0112 (8)	0.0095 (7)	0.0113 (8)	−0.0029 (6)	0.0010 (6)	−0.0004 (6)
C4	0.0121 (8)	0.0096 (7)	0.0106 (8)	−0.0030 (6)	0.0017 (6)	−0.0007 (6)
C5	0.0157 (9)	0.0124 (8)	0.0120 (8)	−0.0044 (7)	−0.0032 (7)	0.0000 (6)
C6	0.0221 (10)	0.0123 (8)	0.0097 (8)	−0.0050 (7)	0.0005 (7)	−0.0005 (6)
C7	0.0094 (8)	0.0104 (8)	0.0122 (8)	−0.0031 (6)	−0.0005 (6)	−0.0003 (6)
C8	0.0113 (8)	0.0102 (7)	0.0103 (8)	−0.0033 (6)	−0.0012 (6)	−0.0006 (6)
C9	0.0091 (8)	0.0100 (7)	0.0107 (8)	−0.0030 (6)	−0.0009 (6)	−0.0005 (6)
C10	0.0092 (8)	0.0099 (7)	0.0117 (8)	−0.0039 (6)	0.0007 (6)	−0.0001 (6)

Cu1—O3i	1.9424 (14)	C1—C3	1.408 (2)
Cu1—O3	1.9424 (14)	C1—H1A	0.9300
Cu1—O1Wi	2.0007 (14)	C2—C6	1.400 (3)
Cu1—O1W	2.0007 (14)	C2—H2A	0.9300
Cu1—O1	2.3229 (15)	C3—C4	1.393 (3)
Cu1—O1i	2.3229 (15)	C3—C7	1.433 (2)
O1—C8	1.216 (2)	C4—C5	1.392 (2)
O1W—H1WA	0.8200	C5—C6	1.388 (3)
O1W—H1WB	0.88 (3)	C5—H5A	0.9300
O3—C10	1.266 (2)	C6—H6A	0.9300
O4—C10	1.251 (2)	C7—C9	1.357 (2)
O2—C8	1.373 (2)	C7—H7A	0.9300
O2—C4	1.377 (2)	C8—C9	1.459 (2)
C1—C2	1.384 (3)	C9—C10	1.511 (2)
O3i—Cu1—O3	180.0	C6—C2—H2A	119.9
O3i—Cu1—O1Wi	91.47 (6)	C4—C3—C1	118.49 (16)
O3—Cu1—O1Wi	88.53 (6)	C4—C3—C7	118.02 (16)
O3i—Cu1—O1W	88.53 (6)	C1—C3—C7	123.47 (17)
O3—Cu1—O1W	91.47 (6)	O2—C4—C5	117.36 (16)
O1Wi—Cu1—O1W	180.0	O2—C4—C3	120.44 (16)
O3i—Cu1—O1	94.68 (6)	C5—C4—C3	122.19 (17)
O3—Cu1—O1	85.32 (6)	C6—C5—C4	118.29 (18)
O1Wi—Cu1—O1	88.76 (6)	C6—C5—H5A	120.9
O1W—Cu1—O1	91.24 (6)	C4—C5—H5A	120.9
O3i—Cu1—O1i	85.32 (6)	C5—C6—C2	120.83 (17)
O3—Cu1—O1i	94.68 (6)	C5—C6—H6A	119.6
O1Wi—Cu1—O1i	91.24 (6)	C2—C6—H6A	119.6
O1W—Cu1—O1i	88.76 (6)	C9—C7—C3	121.45 (17)
O1—Cu1—O1i	180.0	C9—C7—H7A	119.3
C8—O1—Cu1	118.65 (12)	C3—C7—H7A	119.3
Cu1—O1W—H1WA	109.5	O1—C8—O2	115.47 (16)
Cu1—O1W—H1WB	110 (2)	O1—C8—C9	127.02 (16)
H1WA—O1W—H1WB	103.7	O2—C8—C9	117.51 (15)
C10—O3—Cu1	134.40 (12)	C7—C9—C8	119.69 (16)
C8—O2—C4	122.81 (14)	C7—C9—C10	118.84 (16)
C2—C1—C3	120.02 (18)	C8—C9—C10	121.45 (15)
C2—C1—H1A	120.0	O4—C10—O3	122.88 (16)
C3—C1—H1A	120.0	O4—C10—C9	116.53 (15)
C1—C2—C6	120.16 (17)	O3—C10—C9	120.53 (16)
C1—C2—H2A	119.9
O3i—Cu1—O1—C8	−149.14 (14)	C1—C2—C6—C5	0.5 (3)
O3—Cu1—O1—C8	30.86 (14)	C4—C3—C7—C9	0.7 (3)
O1Wi—Cu1—O1—C8	119.49 (14)	C1—C3—C7—C9	179.37 (17)
O1W—Cu1—O1—C8	−60.51 (14)	Cu1—O1—C8—O2	149.88 (11)
O1Wi—Cu1—O3—C10	−95.25 (17)	Cu1—O1—C8—C9	−30.6 (2)
O1W—Cu1—O3—C10	84.75 (17)	C4—O2—C8—O1	−179.60 (15)
O1—Cu1—O3—C10	−6.37 (17)	C4—O2—C8—C9	0.9 (2)
O1i—Cu1—O3—C10	173.63 (17)	C3—C7—C9—C8	1.8 (3)
C3—C1—C2—C6	−1.2 (3)	C3—C7—C9—C10	−179.55 (15)
C2—C1—C3—C4	1.2 (3)	O1—C8—C9—C7	177.91 (18)
C2—C1—C3—C7	−177.46 (16)	O2—C8—C9—C7	−2.6 (2)
C8—O2—C4—C5	−179.00 (15)	O1—C8—C9—C10	−0.7 (3)
C8—O2—C4—C3	1.7 (3)	O2—C8—C9—C10	178.83 (15)
C1—C3—C4—O2	178.78 (15)	Cu1—O3—C10—O4	163.62 (13)
C7—C3—C4—O2	−2.5 (3)	Cu1—O3—C10—C9	−19.1 (3)
C1—C3—C4—C5	−0.5 (3)	C7—C9—C10—O4	28.9 (2)
C7—C3—C4—C5	178.26 (16)	C8—C9—C10—O4	−152.53 (17)
O2—C4—C5—C6	−179.54 (16)	C7—C9—C10—O3	−148.55 (17)
C3—C4—C5—C6	−0.2 (3)	C8—C9—C10—O3	30.0 (2)
C4—C5—C6—C2	0.3 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O4ii	0.82	1.89	2.706 (2)	177
O1W—H1WB···O4iii	0.88 (3)	1.90 (3)	2.753 (2)	163 (3)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WA⋯O4i	0.82	1.89	2.706 (2)	177
O1W—H1WB⋯O4ii	0.88 (3)	1.90 (3)	2.753 (2)	163 (3)

Symmetry codes: (i) ; (ii) .