Diaqua-bis(benzyl-oxyacetato)copper(II).

In the title mononuclear complex, [Cu(C(9)H(9)O(3))(2)(H(2)O)(2)], the Cu(II) ion, located on an inversion center, is hexa-coordinated by four O atoms from two benzyl-oxyacetate ligands [Cu-O = 1.9420 (14) and 2.2922 (14) Å] and two water mol-ecules [Cu-O = 2.0157 (15) Å] in a distorted octa-hedral geometry. In the crystal structure, inter-molecular O-H⋯O hydrogen bonds link the mol-ecules into layers parallel to the bc plane.

Related literature

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

Experimental

Crystal data

[Cu(C9H9O3)2(H2O)2]

M = 429.91

Monoclinic,

a = 11.8847 (4) Å

b = 7.1509 (2) Å

c = 11.6564 (5) Å

β = 110.283 (3)°

V = 929.21 (6) Å3

Z = 2

Mo Kα radiation

μ = 1.22 mm−1

T = 296 (2) K

0.32 × 0.24 × 0.18 mm

Data collection

Bruker P4/APEXII diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.711, T max = 0.803

7991 measured reflections

2144 independent reflections

1606 reflections with I > 2σ(I)

R int = 0.035

Refinement

R[F 2 > 2σ(F 2)] = 0.034

wR(F 2) = 0.082

S = 1.03

2144 reflections

130 parameters

3 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.40 e Å−3

Δρmin = −0.57 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: SHELXL97.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808010593/cv2398sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808010593/cv2398Isup2.hkl

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

[Cu(C9H9O3)2(H2O)2]	F000 = 446
Mr = 429.91	Dx = 1.536 Mg m−3
Monoclinic, P21/c	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 7991 reflections
a = 11.8847 (4) Å	θ = 1.8–27.6º
b = 7.1509 (2) Å	µ = 1.22 mm−1
c = 11.6564 (5) Å	T = 296 (2) K
β = 110.283 (3)º	Prism, blue
V = 929.21 (6) Å3	0.32 × 0.24 × 0.18 mm
Z = 2

Bruker P4 diffractometer	2144 independent reflections
Radiation source: fine-focus sealed tube	1606 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.035
Detector resolution: 10.000 pixels mm-1	θmax = 27.6º
T = 296(2) K	θmin = 1.8º
ω scans	h = −15→15
Absorption correction: multi-scan(SADABS; Sheldrick, 1996)	k = −9→8
Tmin = 0.711, Tmax = 0.803	l = −15→10
7991 measured reflections

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.034	H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.082	w = 1/[σ2(Fo2) + (0.0429P)2] where P = (Fo2 + 2Fc2)/3
S = 1.03	(Δ/σ)max < 0.001
2144 reflections	Δρmax = 0.40 e Å−3
130 parameters	Δρmin = −0.57 e Å−3
3 restraints	Extinction correction: none
Primary atom site location: structure-invariant direct methods

	x	y	z	Uiso*/Ueq
Cu1	0.5000	0.0000	0.5000	0.02860 (13)
O1	0.47417 (14)	0.2249 (2)	0.58090 (13)	0.0345 (4)
O2	0.53762 (17)	0.4957 (2)	0.67150 (14)	0.0417 (4)
O3	0.66880 (13)	0.1742 (2)	0.52517 (14)	0.0407 (4)
O1W	0.42562 (15)	0.1187 (2)	0.33393 (14)	0.0374 (4)
C1	0.5503 (2)	0.3554 (3)	0.61482 (17)	0.0325 (5)
C2	0.6644 (2)	0.3444 (3)	0.5852 (2)	0.0376 (5)
C3	0.7506 (2)	0.1723 (4)	0.4603 (2)	0.0442 (6)
C4	0.8798 (2)	0.1745 (3)	0.54208 (19)	0.0341 (5)
C5	0.9166 (2)	0.0908 (4)	0.6556 (2)	0.0427 (6)
C6	1.0355 (3)	0.0908 (4)	0.7283 (2)	0.0510 (7)
C7	1.1196 (2)	0.1751 (4)	0.6891 (2)	0.0513 (7)
C8	1.0844 (2)	0.2568 (4)	0.5758 (3)	0.0507 (7)
C9	0.9650 (2)	0.2583 (4)	0.5025 (2)	0.0430 (6)
H1W1	0.425 (2)	0.2360 (13)	0.335 (2)	0.056*
H1W2	0.457 (2)	0.075 (3)	0.286 (2)	0.056*
H2A	0.6675	0.4486	0.5331	0.045*
H2B	0.7333	0.3530	0.6601	0.045*
H3A	0.7352	0.2803	0.4067	0.053*
H3B	0.7361	0.0612	0.4094	0.053*
H5A	0.8604	0.0339	0.6833	0.051*
H6A	1.0593	0.0333	0.8045	0.061*
H7A	1.1998	0.1768	0.7392	0.062*
H8A	1.1414	0.3115	0.5482	0.061*
H9A	0.9416	0.3157	0.4262	0.052*

	U11	U22	U33	U12	U13	U23
Cu1	0.0348 (2)	0.0229 (2)	0.03073 (19)	−0.00185 (16)	0.01464 (16)	−0.00319 (15)
O1	0.0435 (9)	0.0261 (8)	0.0393 (8)	−0.0028 (7)	0.0212 (7)	−0.0052 (7)
O2	0.0643 (11)	0.0267 (9)	0.0400 (8)	−0.0002 (8)	0.0254 (8)	−0.0066 (7)
O1W	0.0465 (10)	0.0316 (9)	0.0357 (8)	0.0020 (8)	0.0160 (7)	0.0004 (7)
C1	0.0444 (13)	0.0287 (12)	0.0245 (9)	0.0028 (10)	0.0122 (10)	0.0021 (9)
C2	0.0400 (13)	0.0300 (13)	0.0423 (12)	−0.0057 (10)	0.0136 (11)	−0.0086 (10)
O3	0.0369 (9)	0.0375 (9)	0.0537 (9)	−0.0061 (7)	0.0234 (8)	−0.0147 (8)
C3	0.0414 (14)	0.0559 (17)	0.0389 (12)	−0.0013 (12)	0.0188 (11)	−0.0086 (11)
C4	0.0382 (12)	0.0335 (12)	0.0347 (11)	0.0017 (10)	0.0178 (10)	−0.0028 (9)
C5	0.0493 (16)	0.0419 (14)	0.0427 (12)	0.0061 (12)	0.0233 (12)	0.0054 (11)
C6	0.0590 (18)	0.0537 (17)	0.0393 (13)	0.0205 (14)	0.0158 (13)	0.0053 (12)
C7	0.0400 (14)	0.0482 (17)	0.0584 (15)	0.0070 (13)	0.0077 (13)	−0.0118 (13)
C8	0.0413 (15)	0.0456 (16)	0.0726 (18)	−0.0036 (12)	0.0289 (14)	−0.0005 (14)
C9	0.0453 (14)	0.0432 (15)	0.0459 (13)	0.0038 (11)	0.0225 (12)	0.0055 (11)

Cu1—O1	1.9420 (14)	C3—C4	1.500 (3)
Cu1—O3	2.2922 (14)	C3—H3A	0.9700
Cu1—O1W	2.0157 (15)	C3—H3B	0.9700
O1—C1	1.264 (3)	C4—C5	1.379 (3)
O2—C1	1.239 (2)	C4—C9	1.386 (3)
Cu1—O1i	1.9420 (14)	C5—C6	1.372 (4)
Cu1—O3i	2.2922 (14)	C5—H5A	0.9300
Cu1—O1Wi	2.0157 (15)	C6—C7	1.374 (4)
O3—C3	1.424 (2)	C6—H6A	0.9300
O1W—H1W1	0.839 (9)	C7—C8	1.370 (4)
O1W—H1W2	0.83 (2)	C7—H7A	0.9300
C1—C2	1.512 (3)	C8—C9	1.380 (4)
C2—O3	1.414 (2)	C8—H8A	0.9300
C2—H2A	0.9700	C9—H9A	0.9300
C2—H2B	0.9700
O1i—Cu1—O1	180.00 (7)	C1—C2—H2B	109.6
O1i—Cu1—O3	103.51 (6)	C2—O3—C3	114.88 (17)
O1—Cu1—O3	76.49 (6)	C2—O3—Cu1	110.48 (12)
O1i—Cu1—O1W	88.45 (6)	C3—O3—Cu1	130.94 (13)
O1—Cu1—O1W	91.55 (6)	C4—C3—H3A	108.9
O3—Cu1—O3i	180.0	C4—C3—H3B	108.9
O1W—Cu1—O3	88.11 (6)	C4—C5—H5A	119.7
O1Wi—Cu1—O3	91.89 (6)	C4—C9—H9A	119.9
O1W—Cu1—O1Wi	180.0	C5—C4—C9	118.8 (2)
Cu1—O1W—H1W1	114.0 (18)	C5—C4—C3	121.3 (2)
Cu1—O1W—H1W2	109.5 (18)	C5—C6—C7	120.4 (2)
O1i—Cu1—O3i	76.49 (6)	C5—C6—H6A	119.8
O1—Cu1—O3i	103.51 (6)	C6—C5—C4	120.6 (2)
O1i—Cu1—O1Wi	91.55 (6)	C6—C5—H5A	119.7
O1—Cu1—O1Wi	88.45 (6)	C6—C7—H7A	120.2
O1—C1—C2	119.44 (18)	C7—C6—H6A	119.8
O2—C1—O1	123.9 (2)	C7—C8—C9	120.3 (2)
O2—C1—C2	116.6 (2)	C7—C8—H8A	119.9
O3—C2—C1	110.35 (18)	C8—C7—C6	119.6 (2)
O3—C2—H2A	109.6	C8—C7—H7A	120.2
O3—C2—H2B	109.6	C8—C9—C4	120.3 (2)
O3—C3—C4	113.51 (18)	C8—C9—H9A	119.9
O3—C3—H3A	108.9	C9—C8—H8A	119.9
O3—C3—H3B	108.9	C9—C4—C3	119.9 (2)
O1W—Cu1—O3i	91.89 (6)	H1W1—O1W—H1W2	113.6 (15)
O1Wi—Cu1—O3i	88.11 (6)	H2A—C2—H2B	108.1
C1—O1—Cu1	123.14 (13)	H3A—C3—H3B	107.7
C1—C2—H2A	109.6
Cu1—O1—C1—O2	−176.53 (15)	O1W—Cu1—O3—C2	92.76 (14)
Cu1—O1—C1—C2	3.9 (3)	O1Wi—Cu1—O3—C2	−87.24 (14)
Cu1—O3—C3—C4	−134.22 (17)	O1W—Cu1—O3—C3	−63.95 (19)
O1i—Cu1—O3—C2	−179.29 (13)	O1Wi—Cu1—O3—C3	116.05 (19)
O1—Cu1—O3—C2	0.71 (13)	C1—C2—O3—C3	161.48 (18)
O1i—Cu1—O3—C3	24.0 (2)	C1—C2—O3—Cu1	0.7 (2)
O1—Cu1—O3—C3	−156.0 (2)	C2—O3—C3—C4	69.9 (3)
O1—C1—C2—O3	−2.8 (3)	C3—C4—C5—C6	178.6 (2)
O2—C1—C2—O3	177.60 (17)	C3—C4—C9—C8	−178.3 (2)
O3—Cu1—O1—C1	−2.51 (15)	C4—C5—C6—C7	0.3 (4)
O3i—Cu1—O1—C1	177.49 (15)	C5—C4—C9—C8	0.2 (3)
O3—C3—C4—C5	31.9 (3)	C5—C6—C7—C8	−1.2 (4)
O3—C3—C4—C9	−149.7 (2)	C6—C7—C8—C9	1.5 (4)
O1W—Cu1—O1—C1	−90.19 (16)	C7—C8—C9—C4	−1.0 (4)
O1Wi—Cu1—O1—C1	89.81 (16)	C9—C4—C5—C6	0.1 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O2ii	0.839 (9)	1.978 (12)	2.796 (2)	165 (2)
O1W—H1W2···O2iii	0.83 (2)	1.964 (10)	2.788 (2)	173 (2)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1W1⋯O2i	0.839 (9)	1.978 (12)	2.796 (2)	165 (2)
O1W—H1W2⋯O2ii	0.83 (2)	1.964 (10)	2.788 (2)	173 (2)

Symmetry codes: (i) ; (ii) .