Poly[bis­(μ4-acetato-κ4O:O:O′:O′)bis­(μ3-acetato-κ3O:O:O)(μ2-acetato-κ2O:O′)(μ2-acetic acid-κ2O:O′)di-μ-aqua­copper(II)tris­odium]

Jiang, X.-Y.; Yue, X.-G.

doi:10.1107/S1600536810035683

metal-organic compounds

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ISSN: 2056-9890

Volume 66| Part 10| October 2010| Page m1244

doi:10.1107/S1600536810035683

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Poly[bis(μ₄-acetato-κ⁴O:O:O′:O′)bis(μ₃-acetato-κ³O:O:O)(μ₂-acetato-κ²O:O′)(μ₂-acetic acid-κ²O:O′)di-μ-aquacopper(II)trisodium]

Xiang-Yu Jiang ^a and Xi-Gui Yue ^a ^*

^aAlan G. MacDiarmid Institute, Jilin University, Changchun 130012, People's Republic of China
^*Correspondence e-mail: yuexigui@jlu.edu.cn

(Received 19 August 2010; accepted 6 September 2010; online 11 September 2010)

In the title compound, [CuNa₃(CH₃CO₂)₅(CH₃COOH)(H₂O)₂]_n, the Cu^II atom lies on an inversion center and is coordinated by four O atoms from four acetate ligands, leading to a square-planar geometry. One Na^I atom, lying on an inversion center, is coordinated by four O atoms from four acetate ligands and two bridging water molecules in a distorted octahedral geometry. The other Na^I atom is coordinated by five O atoms from five acetate ligands and a bridging water molecule. A hydroxy H atom lies on a twofold rotation axis and is shared by two acetate ligands. The crystal packing exhibits a polymeric layer parallel to (100), which is further stablized by intralayer O—H⋯O hydrogen bonds. The layers are linked by interlayer O—H⋯O hydrogen bonds.

Related literature

For related structures, see: Chiari et al. (1988 ); Vives et al. (2003 ).

Experimental

Crystal data

[CuNa₃(C₂H₃O₂)₅(C₂H₄O₂)(H₂O)₂]
M_r = 523.81
Monoclinic, C 2/c
a = 14.571 (6) Å
b = 6.768 (3) Å
c = 22.653 (10) Å
β = 103.426 (19)°
V = 2173.0 (16) Å³
Z = 4
Mo Kα radiation
μ = 1.13 mm⁻¹
T = 290 K
0.27 × 0.25 × 0.23 mm

Data collection

Rigaku R-AXIS RAPID diffractometer
Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ) T_min = 0.752, T_max = 0.777
10214 measured reflections
2493 independent reflections
2192 reflections with I > 2σ(I)
R_int = 0.023

Refinement

R[F² > 2σ(F²)] = 0.023
wR(F²) = 0.068
S = 1.03
2493 reflections
142 parameters
H-atom parameters constrained
Δρ_max = 0.30 e Å⁻³
Δρ_min = −0.32 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O7—H7A⋯O1	0.79	2.05	2.835 (2)	172
O7—H7B⋯O1ⁱ	0.80	2.03	2.8104 (19)	168
Symmetry code: (i) $[-x+{\script{1\over 2}}, -y+{\script{3\over 2}}, -z+1]$ .

Data collection: RAPID-AUTO (Rigaku, 1998 ); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002 ); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2009 ) and DIAMOND (Brandenburg, 1999 ); software used to prepare material for publication: SHELXL97.

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810035683/hy2345sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536810035683/hy2345Isup2.hkl

checkCIF report

Comment top

There has been increasing interest in the study of copper-containing complexes due to their various coordination styles and potential applications. We report here the crystal structure of the title compound, a new copper complex with acetate.

In the title compound, as shown in Fig. 1, the Cu^II atom lies on an inversion center and is four-coordinated by four O atoms from four acetate ligands, forming a square-planar coordination geometry. In a comparison with the tiltle compound, the complexes previously reported (Chiari et al., 1988; Vives et al., 2003) show different coordination behaviors of the central Cu^II ion. The two Na^I ions are each coordinated by six O atoms, forming a distorted octahedral coordination geometry. Na1 atom lies on an inversion center, while Na2 atom is on a general position. In the crystal structure, the metal ions, acetate ligands and water molecules are connected each other, forming a two-dimensional network (Fig. 2). The crystal packing is further stabilized by intermolecular O—H···O hydrogen bonds (Table 1).

Related literature top

For related structures, see: Chiari et al. (1988); Vives et al. (2003).

Experimental top

The title compound was prepared as follows: copper acetate dihydrate (2.18 g, 0.01 mol) was added to a solution of glacial acetic acid (3 ml) in 15 ml water. Then 10 ml NaOH (3 mol/L) was added into the mixture. The mixture was heated and stirred for half an hour and then filtered. The filtrate was allowed to stand at room temperature for several days, giving blue block-shaped crystals.

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO (Rigaku, 1998); data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2009) and DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top

	Fig. 1. The structure of the title compound. Displacement ellipsoids are drawn at the 30% probability level. [Symmetry codes: (i) -x+1, -y+2, -z+1; (ii) x, y-1, z; (iii) -x+1, -y+1, -z+1; (iv) -x+1, y, -z+1/2.]
	Fig. 2. A view of the two-dimensional structure in the title compound.

Poly[bis(µ₄-acetato-κ⁴O:O:O':O')bis(µ₃- acetato-κ³O:O:O)(µ₂-acetato- κ²O:O')(µ₂-acetic acid-κ²O:O')di-µ-aquacopper(II)trisodium] top

Crystal data top

[CuNa₃(C₂H₃O₂)₅(C₂H₄O₂)(H₂O)₂]	F(000) = 1076
M_r = 523.81	D_x = 1.601 Mg m⁻³
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 8924 reflections
a = 14.571 (6) Å	θ = 3.0–27.5°
b = 6.768 (3) Å	µ = 1.13 mm⁻¹
c = 22.653 (10) Å	T = 290 K
β = 103.426 (19)°	Block, blue
V = 2173.0 (16) Å³	0.27 × 0.25 × 0.23 mm
Z = 4

Data collection top

Rigaku R-AXIS RAPID diffractometer	2493 independent reflections
Radiation source: rotaton anode	2192 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.023
ω scans	θ_max = 27.5°, θ_min = 3.0°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −18→18
T_min = 0.752, T_max = 0.777	k = −8→8
10214 measured reflections	l = −29→29

Refinement top

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)] = 0.023	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.068	H-atom parameters constrained
S = 1.03	w = 1/[σ²(F_o²) + (0.039P)² + 1.7139P] where P = (F_o² + 2F_c²)/3
2493 reflections	(Δ/σ)_max = 0.011
142 parameters	Δρ_max = 0.30 e Å⁻³
0 restraints	Δρ_min = −0.32 e Å⁻³

Crystal data top

[CuNa₃(C₂H₃O₂)₅(C₂H₄O₂)(H₂O)₂]	V = 2173.0 (16) Å³
M_r = 523.81	Z = 4
Monoclinic, C2/c	Mo Kα radiation
a = 14.571 (6) Å	µ = 1.13 mm⁻¹
b = 6.768 (3) Å	T = 290 K
c = 22.653 (10) Å	0.27 × 0.25 × 0.23 mm
β = 103.426 (19)°

Data collection top

Rigaku R-AXIS RAPID diffractometer	2493 independent reflections
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	2192 reflections with I > 2σ(I)
T_min = 0.752, T_max = 0.777	R_int = 0.023
10214 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.023	0 restraints
wR(F²) = 0.068	H-atom parameters constrained
S = 1.03	Δρ_max = 0.30 e Å⁻³
2493 reflections	Δρ_min = −0.32 e Å⁻³
142 parameters

Special details top

Experimental. (See detailed section in the paper)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
C1	0.26112 (13)	1.3050 (3)	0.41200 (9)	0.0451 (5)
H1A	0.2567	1.2814	0.3696	0.068*
H1B	0.2834	1.4370	0.4221	0.068*
H1C	0.2000	1.2893	0.4206	0.068*
C2	0.32852 (10)	1.1606 (2)	0.44894 (7)	0.0252 (3)
C3	0.49416 (15)	1.1930 (3)	0.67768 (7)	0.0400 (4)
H3A	0.4943	1.3232	0.6945	0.060*
H3B	0.5462	1.1188	0.7010	0.060*
H3C	0.4361	1.1277	0.6788	0.060*
C4	0.50335 (11)	1.2077 (2)	0.61301 (6)	0.0237 (3)
C5	0.25974 (15)	0.7130 (4)	0.69424 (11)	0.0614 (6)
H5A	0.2259	0.5966	0.7010	0.092*
H5B	0.2658	0.7151	0.6529	0.092*
H5C	0.2259	0.8282	0.7020	0.092*
C6	0.35605 (13)	0.7116 (3)	0.73620 (8)	0.0352 (4)
Cu1	0.5000	1.0000	0.5000	0.01852 (8)
Na1	0.5000	0.5000	0.5000	0.02776 (19)
Na2	0.50180 (5)	0.70788 (10)	0.62598 (3)	0.03245 (16)
O1	0.30176 (9)	0.99791 (19)	0.46272 (7)	0.0430 (3)
O2	0.41529 (7)	1.21412 (16)	0.46414 (5)	0.0244 (2)
O3	0.49001 (8)	1.04618 (17)	0.58292 (5)	0.0282 (2)
O4	0.52322 (10)	1.36734 (18)	0.59343 (5)	0.0374 (3)
O5	0.42574 (9)	0.6909 (2)	0.71094 (6)	0.0455 (3)
H5	0.5000	0.6936	0.7500	0.068*
O6	0.36605 (10)	0.7272 (3)	0.79096 (6)	0.0517 (4)
O7	0.37443 (8)	0.67127 (19)	0.53741 (6)	0.0382 (3)
H7B	0.3291	0.6111	0.5410	0.057*
H7A	0.3518	0.7657	0.5191	0.057*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.0326 (9)	0.0591 (13)	0.0409 (10)	0.0154 (9)	0.0033 (7)	0.0106 (9)
C2	0.0234 (7)	0.0315 (8)	0.0213 (7)	0.0002 (6)	0.0061 (5)	0.0000 (6)
C3	0.0630 (12)	0.0376 (10)	0.0218 (8)	−0.0002 (9)	0.0148 (8)	0.0001 (7)
C4	0.0287 (7)	0.0242 (7)	0.0184 (6)	0.0026 (6)	0.0058 (5)	0.0003 (6)
C5	0.0415 (11)	0.0837 (18)	0.0532 (13)	0.0000 (11)	−0.0011 (10)	−0.0001 (12)
C6	0.0386 (9)	0.0332 (9)	0.0328 (8)	−0.0008 (7)	0.0063 (7)	0.0024 (7)
Cu1	0.02176 (13)	0.01720 (13)	0.01633 (12)	−0.00190 (9)	0.00390 (9)	0.00037 (9)
Na1	0.0418 (5)	0.0207 (4)	0.0213 (4)	−0.0071 (4)	0.0084 (4)	−0.0001 (3)
Na2	0.0433 (4)	0.0303 (3)	0.0235 (3)	−0.0038 (3)	0.0071 (3)	−0.0006 (3)
O1	0.0336 (6)	0.0445 (8)	0.0488 (8)	−0.0151 (5)	0.0055 (6)	0.0105 (6)
O2	0.0228 (5)	0.0218 (5)	0.0271 (5)	−0.0013 (4)	0.0026 (4)	0.0006 (4)
O3	0.0426 (6)	0.0230 (5)	0.0205 (5)	−0.0008 (5)	0.0102 (4)	−0.0001 (4)
O4	0.0617 (8)	0.0254 (6)	0.0243 (5)	−0.0066 (6)	0.0084 (5)	0.0017 (5)
O5	0.0401 (7)	0.0691 (10)	0.0281 (6)	−0.0009 (7)	0.0095 (5)	−0.0013 (6)
O6	0.0430 (7)	0.0822 (12)	0.0316 (7)	0.0048 (7)	0.0122 (6)	0.0004 (7)
O7	0.0270 (6)	0.0361 (7)	0.0502 (7)	−0.0062 (5)	0.0060 (5)	0.0030 (6)

Geometric parameters (Å, º) top

C1—C2	1.496 (2)	Cu1—O3	1.9426 (13)
C1—H1A	0.9600	Cu1—O2	1.9540 (12)
C1—H1B	0.9600	Cu1—Na1ⁱ	3.3842 (14)
C1—H1C	0.9600	Cu1—Na2ⁱⁱ	3.4669 (13)
C2—O1	1.232 (2)	Na1—O4ⁱⁱⁱ	2.2512 (14)
C2—O2	1.2831 (18)	Na1—O2ⁱⁱⁱ	2.3371 (13)
C3—C4	1.505 (2)	Na1—O7	2.4759 (15)
C3—H3A	0.9600	Na1—Na2^iv	3.1765 (13)
C3—H3B	0.9600	Na2—O6^v	2.3627 (18)
C3—H3C	0.9600	Na2—O7	2.4088 (16)
C4—O4	1.228 (2)	Na2—O5	2.4362 (17)
C4—O3	1.2792 (19)	Na2—O4ⁱⁱⁱ	2.4618 (17)
C5—C6	1.501 (3)	Na2—O3	2.4792 (16)
C5—H5A	0.9600	Na2—O2ⁱⁱ	2.6554 (15)
C5—H5B	0.9600	O5—H5	1.2286
C5—H5C	0.9600	O7—H7B	0.7965
C6—O6	1.220 (2)	O7—H7A	0.7910
C6—O5	1.284 (2)

C2—C1—H1A	109.5	O2ⁱⁱ—Na1—O7	82.30 (5)
C2—C1—H1B	109.5	O2ⁱⁱⁱ—Na1—O7	97.70 (5)
H1A—C1—H1B	109.5	O7^iv—Na1—O7	180.0
C2—C1—H1C	109.5	O4ⁱⁱ—Na1—Na2^iv	50.50 (4)
H1A—C1—H1C	109.5	O4ⁱⁱⁱ—Na1—Na2^iv	129.50 (4)
H1B—C1—H1C	109.5	O2ⁱⁱ—Na1—Na2^iv	124.93 (3)
O1—C2—O2	122.32 (14)	O2ⁱⁱⁱ—Na1—Na2^iv	55.07 (3)
O1—C2—C1	121.35 (15)	O7^iv—Na1—Na2^iv	48.52 (3)
O2—C2—C1	116.31 (15)	O7—Na1—Na2^iv	131.48 (4)
C4—C3—H3A	109.5	O4ⁱⁱ—Na1—Cu1ⁱⁱⁱ	113.51 (3)
C4—C3—H3B	109.5	O4ⁱⁱⁱ—Na1—Cu1ⁱⁱⁱ	66.49 (3)
H3A—C3—H3B	109.5	O2ⁱⁱ—Na1—Cu1ⁱⁱⁱ	145.89 (3)
C4—C3—H3C	109.5	O2ⁱⁱⁱ—Na1—Cu1ⁱⁱⁱ	34.11 (3)
H3A—C3—H3C	109.5	O7^iv—Na1—Cu1ⁱⁱⁱ	62.08 (3)
H3B—C3—H3C	109.5	O7—Na1—Cu1ⁱⁱⁱ	117.92 (3)
O4—C4—O3	125.37 (14)	Na2^iv—Na1—Cu1ⁱⁱⁱ	63.708 (19)
O4—C4—C3	119.44 (15)	O6^v—Na2—O7	175.43 (6)
O3—C4—C3	115.18 (14)	O6^v—Na2—O5	79.03 (6)
C6—C5—H5A	109.5	O7—Na2—O5	104.44 (6)
C6—C5—H5B	109.5	O6^v—Na2—O4ⁱⁱⁱ	98.84 (6)
H5A—C5—H5B	109.5	O7—Na2—O4ⁱⁱⁱ	77.35 (5)
C6—C5—H5C	109.5	O5—Na2—O4ⁱⁱⁱ	107.75 (5)
H5A—C5—H5C	109.5	O6^v—Na2—O3	103.39 (6)
H5B—C5—H5C	109.5	O7—Na2—O3	78.33 (5)
O6—C6—O5	122.86 (17)	O5—Na2—O3	110.60 (5)
O6—C6—C5	121.13 (18)	O4ⁱⁱⁱ—Na2—O3	138.49 (5)
O5—C6—C5	116.00 (17)	O6^v—Na2—O2ⁱⁱ	99.73 (6)
O3ⁱⁱ—Cu1—O3	180.0	O7—Na2—O2ⁱⁱ	77.30 (5)
O3ⁱⁱ—Cu1—O2ⁱⁱ	95.78 (5)	O5—Na2—O2ⁱⁱ	171.22 (5)
O3—Cu1—O2ⁱⁱ	84.22 (5)	O4ⁱⁱⁱ—Na2—O2ⁱⁱ	81.02 (5)
O3ⁱⁱ—Cu1—O2	84.22 (5)	O3—Na2—O2ⁱⁱ	61.06 (4)
O3—Cu1—O2	95.78 (5)	C2—O2—Cu1	112.95 (10)
O2ⁱⁱ—Cu1—O2	180.00 (6)	C2—O2—Na1ⁱ	137.32 (10)
O3ⁱⁱ—Cu1—Na1ⁱ	99.26 (3)	Cu1—O2—Na1ⁱ	103.76 (5)
O3—Cu1—Na1ⁱ	80.74 (3)	C2—O2—Na2ⁱⁱ	116.47 (9)
O2ⁱⁱ—Cu1—Na1ⁱ	137.87 (3)	Cu1—O2—Na2ⁱⁱ	96.36 (5)
O2—Cu1—Na1ⁱ	42.13 (3)	Na1ⁱ—O2—Na2ⁱⁱ	78.74 (4)
O3ⁱⁱ—Cu1—Na2ⁱⁱ	44.26 (4)	C4—O3—Cu1	128.07 (10)
O3—Cu1—Na2ⁱⁱ	135.74 (4)	C4—O3—Na2	126.27 (10)
O2ⁱⁱ—Cu1—Na2ⁱⁱ	130.43 (4)	Cu1—O3—Na2	102.59 (5)
O2—Cu1—Na2ⁱⁱ	49.57 (4)	C4—O4—Na1ⁱ	133.95 (10)
Na1ⁱ—Cu1—Na2ⁱⁱ	55.23 (2)	C4—O4—Na2ⁱ	131.20 (11)
O4ⁱⁱ—Na1—O4ⁱⁱⁱ	180.0	Na1ⁱ—O4—Na2ⁱ	84.62 (5)
O4ⁱⁱ—Na1—O2ⁱⁱ	87.05 (5)	C6—O5—Na2	154.01 (12)
O4ⁱⁱⁱ—Na1—O2ⁱⁱ	92.95 (5)	C6—O5—H5	109.4
O4ⁱⁱ—Na1—O2ⁱⁱⁱ	92.95 (5)	Na2—O5—H5	94.7
O4ⁱⁱⁱ—Na1—O2ⁱⁱⁱ	87.05 (5)	C6—O6—Na2^v	133.48 (13)
O2ⁱⁱ—Na1—O2ⁱⁱⁱ	180.0	Na2—O7—Na1	81.12 (5)
O4ⁱⁱ—Na1—O7^iv	80.02 (5)	Na2—O7—H7B	117.7
O4ⁱⁱⁱ—Na1—O7^iv	99.98 (5)	Na1—O7—H7B	119.5
O2ⁱⁱ—Na1—O7^iv	97.70 (5)	Na2—O7—H7A	120.0
O2ⁱⁱⁱ—Na1—O7^iv	82.30 (5)	Na1—O7—H7A	116.7
O4ⁱⁱ—Na1—O7	99.98 (5)	H7B—O7—H7A	102.2
O4ⁱⁱⁱ—Na1—O7	80.02 (5)

Symmetry codes: (i) x, y+1, z; (ii) −x+1, −y+2, −z+1; (iii) x, y−1, z; (iv) −x+1, −y+1, −z+1; (v) −x+1, y, −z+3/2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O7—H7A···O1	0.79	2.05	2.835 (2)	172
O7—H7B···O1^vi	0.80	2.03	2.8104 (19)	168

Symmetry code: (vi) −x+1/2, −y+3/2, −z+1.

Experimental details

Crystal data
Chemical formula	[CuNa₃(C₂H₃O₂)₅(C₂H₄O₂)(H₂O)₂]
M_r	523.81
Crystal system, space group	Monoclinic, C2/c
Temperature (K)	290
a, b, c (Å)	14.571 (6), 6.768 (3), 22.653 (10)
β (°)	103.426 (19)
V (Å³)	2173.0 (16)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	1.13
Crystal size (mm)	0.27 × 0.25 × 0.23

Data collection
Diffractometer	Rigaku R-AXIS RAPID diffractometer
Absorption correction	Multi-scan (ABSCOR; Higashi, 1995)
T_min, T_max	0.752, 0.777
No. of measured, independent and observed [I > 2σ(I)] reflections	10214, 2493, 2192
R_int	0.023
(sin θ/λ)_max (Å⁻¹)	0.649

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.023, 0.068, 1.03
No. of reflections	2493
No. of parameters	142
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.30, −0.32

Computer programs: RAPID-AUTO (Rigaku, 1998), CrystalStructure (Rigaku/MSC, 2002), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and DIAMOND (Brandenburg, 1999).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O7—H7A···O1	0.79	2.05	2.835 (2)	172
O7—H7B···O1ⁱ	0.80	2.03	2.8104 (19)	168

Symmetry code: (i) −x+1/2, −y+3/2, −z+1.

References

Brandenburg, K. (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany. Google Scholar
Chiari, B., Piovesana, O., Tarantelli, T. & Zanazzi, P. F. (1988). Inorg. Chem. 27, 3246–3248. CSD CrossRef CAS Web of Science Google Scholar
Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. Google Scholar
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