Diaqua-bis[2-(benzyl-oxy)acetato]cobalt(II).

In the mononuclear title complex, [Co(C(9)H(9)O(3))(2)(H(2)O)(2)], each Co(II) atom is located on an inversion center and is hexa-coordinated by four O atoms from two benzyl-oxyacetate ligands [Co-O bond lengths = 2.0487 (9) and 2.1090 (9) Å] and two water mol-ecules [Co-O bond length = 2.0873 (9) Å] in a distorted octa-hedral geometry. In the crystal structure, inter-molecular hydrogen bonds and π-π stacking inter-actions [centroid-centroid distance between phenyl rings = 3.692 (2) Å] link the mol-ecules into a supra-molecular structure.

Related literature

For the crystal structure of a similar CuII complex of benzyl­oxyacetate, see: Sun et al. (2008 ▶).

Experimental

Crystal data

[Co(C9H9O3)2(H2O)2]

M = 425.29

Monoclinic,

a = 11.4968 (1) Å

b = 7.1557 (1) Å

c = 12.0054 (1) Å

β = 109.708 (1)°

V = 929.80 (2) Å3

Z = 2

Mo Kα radiation

μ = 0.97 mm−1

T = 296 (2) K

0.32 × 0.26 × 0.18 mm

Data collection

Bruker P4 diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 2000 ▶) T min = 0.743, T max = 0.835

7958 measured reflections

2126 independent reflections

1904 reflections with I > 2σ(I)

R int = 0.020

Refinement

R[F 2 > 2σ(F 2)] = 0.023

wR(F 2) = 0.066

S = 1.07

2115 reflections

131 parameters

3 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.27 e Å−3

Δρmin = −0.23 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/S1600536808016899/lx2056sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808016899/lx2056Isup2.hkl

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

[Co(C9H9O3)2(H2O)2]	F000 = 442
Mr = 425.29	Dx = 1.519 Mg m−3
Monoclinic, P21/c	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 7958 reflections
a = 11.4968 (1) Å	θ = 1.9–27.5º
b = 7.1557 (1) Å	µ = 0.97 mm−1
c = 12.0054 (1) Å	T = 296 (2) K
β = 109.708 (1)º	Prism, pink
V = 929.80 (2) Å3	0.32 × 0.26 × 0.18 mm
Z = 2

Bruker P4 diffractometer	2126 independent reflections
Radiation source: fine-focus sealed tube	1904 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.020
Detector resolution: 10.000 pixels mm-1	θmax = 27.5º
T = 296(2) K	θmin = 1.9º
ω scans	h = −14→14
Absorption correction: multi-scan(SADABS; Sheldrick, 2000)	k = −9→8
Tmin = 0.743, Tmax = 0.835	l = −15→15
7958 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)] = 0.023	H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.066	w = 1/[σ2(Fo2) + (0.0357P)2 + 0.2056P] where P = (Fo2 + 2Fc2)/3
S = 1.07	(Δ/σ)max < 0.001
2115 reflections	Δρmax = 0.27 e Å−3
131 parameters	Δρmin = −0.23 e Å−3
3 restraints	Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.042 (3)

	x	y	z	Uiso*/Ueq
Co1	0.0000	0.5000	0.5000	0.02597 (10)
O1W	−0.07843 (9)	0.62124 (13)	0.33323 (8)	0.0367 (2)
O1	−0.04160 (8)	0.73017 (12)	0.58087 (8)	0.0344 (2)
O2	0.02557 (13)	1.00099 (11)	0.66922 (10)	0.0431 (3)
O3	0.15775 (8)	0.66897 (13)	0.52873 (8)	0.0349 (2)
C1	0.03731 (12)	0.85740 (17)	0.61469 (10)	0.0309 (3)
C2	0.15726 (12)	0.83967 (19)	0.58941 (12)	0.0363 (3)
C3	0.24243 (12)	0.6638 (2)	0.46413 (12)	0.0395 (3)
C4	0.37510 (12)	0.66780 (18)	0.54400 (12)	0.0339 (3)
C5	0.46331 (15)	0.7544 (2)	0.50689 (15)	0.0433 (3)
C6	0.58642 (15)	0.7538 (2)	0.57881 (19)	0.0553 (4)
C7	0.62120 (15)	0.6693 (2)	0.68845 (17)	0.0549 (4)
C8	0.53398 (15)	0.5825 (3)	0.72509 (15)	0.0523 (4)
C9	0.41170 (14)	0.5813 (2)	0.65364 (13)	0.0433 (3)
H2A	0.1659	0.9441	0.5413	0.044*
H2B	0.2264	0.8420	0.6631	0.044*
H3A	0.2269	0.7701	0.4110	0.047*
H3B	0.2279	0.5512	0.4165	0.047*
H5	0.4400	0.8132	0.4335	0.052*
H6	0.6456	0.8105	0.5531	0.066*
H7	0.7035	0.6711	0.7373	0.066*
H8	0.5575	0.5241	0.7986	0.063*
H9	0.3533	0.5219	0.6792	0.052*
H1W1	−0.0549 (19)	0.573 (2)	0.2805 (15)	0.065*
H1W2	−0.0696 (19)	0.7387 (13)	0.3341 (17)	0.065*

	U11	U22	U33	U12	U13	U23
Co1	0.02885 (15)	0.01952 (14)	0.03148 (15)	−0.00140 (8)	0.01273 (10)	−0.00332 (8)
O1W	0.0462 (5)	0.0281 (5)	0.0367 (5)	0.0011 (4)	0.0153 (4)	0.0015 (4)
O1	0.0407 (5)	0.0245 (4)	0.0436 (5)	−0.0009 (4)	0.0216 (4)	−0.0046 (4)
O2	0.0696 (7)	0.0230 (5)	0.0448 (6)	−0.0019 (4)	0.0299 (5)	−0.0070 (4)
O3	0.0326 (4)	0.0299 (5)	0.0470 (5)	−0.0057 (4)	0.0197 (4)	−0.0106 (4)
C1	0.0446 (7)	0.0220 (6)	0.0275 (5)	0.0022 (5)	0.0139 (5)	0.0011 (5)
C2	0.0383 (7)	0.0265 (6)	0.0434 (7)	−0.0058 (5)	0.0126 (6)	−0.0080 (5)
C3	0.0362 (7)	0.0477 (8)	0.0386 (7)	−0.0027 (6)	0.0178 (5)	−0.0039 (6)
C4	0.0347 (6)	0.0295 (6)	0.0409 (7)	−0.0001 (5)	0.0170 (5)	−0.0025 (5)
C5	0.0432 (7)	0.0376 (8)	0.0559 (9)	−0.0003 (6)	0.0258 (7)	0.0035 (6)
C6	0.0400 (8)	0.0425 (9)	0.0919 (13)	−0.0059 (7)	0.0333 (8)	−0.0052 (9)
C7	0.0360 (7)	0.0473 (9)	0.0726 (11)	0.0065 (7)	0.0068 (7)	−0.0131 (8)
C8	0.0505 (9)	0.0526 (10)	0.0488 (8)	0.0164 (8)	0.0101 (7)	0.0011 (7)
C9	0.0440 (8)	0.0403 (8)	0.0491 (8)	0.0040 (6)	0.0202 (6)	0.0056 (7)

Co1—O1	2.0487 (9)	C3—C4	1.503 (2)
Co1—O3	2.1090 (9)	C3—H3A	0.9700
Co1—O1W	2.0873 (9)	C3—H3B	0.9700
O1—C1	1.252 (2)	C4—C5	1.384 (2)
O2—C1	1.250 (2)	C4—C9	1.385 (2)
Co1—O1i	2.0487 (9)	C5—C6	1.387 (2)
Co1—O3i	2.1090 (9)	C5—H5	0.9300
Co1—O1Wi	2.0873 (9)	C6—C7	1.380 (3)
O3—C2	1.423 (2)	C6—H6	0.9300
O3—C3	1.435 (2)	C7—C8	1.372 (3)
O1W—H1W1	0.84 (2)	C7—H7	0.9300
O1W—H1W2	0.846 (9)	C8—C9	1.378 (2)
C1—C2	1.514 (2)	C8—H8	0.9300
C2—H2A	0.9700	C9—H9	0.9300
C2—H2B	0.9700
O1—Co1—O1i	180.0	C1—C2—H2B	109.7
O1—Co1—O3	77.70 (3)	C2—O3—C3	114.77 (10)
O1—Co1—O3i	102.30 (3)	C2—O3—Co1	115.10 (7)
O1—Co1—O1W	91.49 (4)	C3—O3—Co1	126.84 (8)
O1—Co1—O1Wi	88.51 (4)	C4—C3—H3A	109.1
O3i—Co1—O3	180.00 (7)	C4—C3—H3B	109.1
O1W—Co1—O3i	90.68 (4)	C4—C5—C6	120.18 (15)
O1W—Co1—O3	89.32 (4)	C4—C5—H5	119.9
O1Wi—Co1—O1W	180.0	C4—C9—H9	119.7
Co1—O1W—H1W1	114.1 (14)	C5—C4—C9	119.03 (13)
Co1—O1W—H1W2	112.9 (13)	C5—C4—C3	119.94 (13)
O1i—Co1—O3	102.30 (3)	C5—C6—H6	119.9
O1i—Co1—O3i	77.70 (3)	C6—C5—H5	119.9
O1i—Co1—O1Wi	91.49 (4)	C6—C7—H7	120.1
O1i—Co1—O1W	88.51 (4)	C7—C8—C9	120.38 (16)
O1Wi—Co1—O3i	89.32 (4)	C7—C8—H8	119.8
O1Wi—Co1—O3	90.68 (4)	C7—C6—C5	120.12 (15)
O1—C1—C2	118.90 (11)	C7—C6—H6	119.9
O2—C1—O1	124.96 (13)	C8—C7—C6	119.76 (15)
O2—C1—C2	116.14 (12)	C8—C7—H7	120.1
O3—C2—C1	109.61 (10)	C8—C9—C4	120.52 (15)
O3—C2—H2A	109.7	C8—C9—H9	119.7
O3—C2—H2B	109.7	C9—C4—C3	121.01 (12)
O3—C3—C4	112.47 (11)	C9—C8—H8	119.8
O3—C3—H3A	109.1	H1W1—O1W—H1W2	110.4 (14)
O3—C3—H3B	109.1	H2A—C2—H2B	108.2
C1—O1—Co1	118.60 (8)	H3A—C3—H3B	107.8
C1—C2—H2A	109.7
O1Wi—Co1—O1—C1	88.19 (9)	Co1—O3—C2—C1	−1.77 (13)
O1W—Co1—O1—C1	−91.81 (9)	O2—C1—C2—O3	179.19 (11)
O3i—Co1—O1—C1	177.16 (9)	O1—C1—C2—O3	−0.56 (17)
O3—Co1—O1—C1	−2.84 (9)	C2—O3—C3—C4	67.25 (15)
O1—Co1—O3—C2	2.39 (9)	C1—O3—C3—C4	90.21 (17)
O1i—C1—O3—C2	−177.45 (11)	O3—C3—C4—C5	−147.57 (13)
O1Wi—Co1—O3—C2	−85.93 (9)	O3—C3—C4—C9	34.23 (19)
O1W—Co1—O3—C2	94.07 (9)	C9—C4—C5—C6	0.1 (2)
O1—Co1—O3—C3	−155.88 (11)	C3—C4—C5—C6	−178.14 (14)
O1i—Co1—O3—C3	24.12 (11)	C4—C5—C6—C7	−1.0 (2)
O1Wi—Co1—O3—C3	115.79 (11)	C5—C6—C7—C8	1.3 (3)
O1W—Co1—O3—C3	−64.21 (11)	C6—C7—C8—C9	−0.8 (3)
Co1—O1—C1—O2	−176.97 (10)	C7—C8—C9—C4	−0.1 (3)
Co1—O1—C1—C2	2.76 (15)	C5—C4—C9—C8	0.4 (2)
C3—O3—C2—C1	159.19 (11)	C3—C4—C9—C8	178.66 (14)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O2ii	0.84 (2)	1.94 (1)	2.768 (2)	169 (2)
O1W—H1W2···O2iii	0.846 (9)	1.94 (1)	2.773 (1)	171 (2)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1W1⋯O2i	0.84 (2)	1.94 (1)	2.768 (2)	169 (2)
O1W—H1W2⋯O2ii	0.846 (9)	1.94 (1)	2.773 (1)	171 (2)

Symmetry codes: (i) ; (ii) .