Tetra-[mu]-acetato-O:O'-bis­[(7-aza­indole-N)­copper(II)]

The title complex, [Cu₂(C₂H₃O₂)₄(C₇H₆N₂)₂], shows a binuclear cage structure having an inversion centre. There are intramolecular N-H...O hydrogen bonds between the 7-aza­indole ligands and the bridging acetate O atoms.

S1. Comment

The structure of the mixed-bridged binuclear copper(II) complex [Cu₂(CH₃COO)₂(az)₂(Haz)₂] (Haz is 7-azaindole) was reported by Peng & Lai (1988). The structure of [Cu₂(CH₃COO)₄(Haz)₂], (I), is reported here.

S2. Experimental

1-Propanol (10 ml) solutions of copper(II) acetate monohydrate (0.5 mmol) and 7-azaindole (1 mmol) were mixed and filtered. From the light blue–green filtrate, crystals of the title compound, [Cu₂(CH₃COO)₄(Haz)₂], were obtained.

S3. Refinement

The positional parameters of all the H atoms were calculated geometrically and fixed with U(H) = 1.2U_eq(parent atom).

Computing details

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1993); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 1999); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: TEXSAN; software used to prepare material for publication: TEXSAN.

(I)

Crystal data

[Cu2(C2H3O2)4(C7H6N2)2]	Dx = 1.642 Mg m^−3
Mr = 599.55	Mo Kα radiation, λ = 0.71073 Å
Monoclinic, P21/a	Cell parameters from 25 reflections
a = 7.453 (5) Å	θ = 10–15°
b = 14.911 (5) Å	µ = 1.81 mm^−1
c = 11.458 (5) Å	T = 298 K
β = 107.75 (4)°	Prism, green
V = 1212.7 (10) Å^3	0.2 × 0.1 × 0.1 mm
Z = 2

Data collection

Rigaku AFC-7R diffractometer	Rint = 0.035
θ–2θ scans	θmax = 27.5°
Absorption correction: integration (Coppens et al., 1965)	h = 0→10
Tmin = 0.745, Tmax = 0.854	k = −19→0
3109 measured reflections	l = −15→15
2779 independent reflections	3 standard reflections every 150 reflections
1860 reflections with I > 2σ(I)	intensity decay: none

Refinement

Refinement on F^2	H-atom parameters not refined
R[F^2 > 2σ(F^2)] = 0.041	w = 1/[σ^2(Fo^2) + (0.1(Fo^2 + 2Fc^2)/3)^2]
wR(F^2) = 0.148	(Δ/σ)max = 0.007
S = 0.93	Δρmax = 0.56 e Å^−3
2779 reflections	Δρmin = −0.38 e Å^−3
163 parameters

Special details

Refinement. Refinement using reflections with F² > 0.0 σ(F²). The weighted R-factor (wR) and goodness of fit (S) are based on F². R-factor (gt) are based on F. The threshold expression of F² > 2.0 σ(F²) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cu1	0.93853 (7)	0.01409 (4)	0.09550 (5)	0.0297 (1)
O1	0.7752 (4)	0.1007 (2)	−0.0191 (3)	0.0426 (9)
O2	0.8780 (5)	0.0784 (2)	−0.1804 (3)	0.0484 (10)
O3	0.7574 (5)	−0.0827 (2)	0.0243 (3)	0.047 (1)
O4	0.8539 (4)	−0.1045 (2)	−0.1385 (3)	0.0448 (10)
N1	0.8284 (5)	0.0445 (3)	0.2466 (3)	0.039 (1)
N2	1.0966 (6)	0.1248 (3)	0.3716 (4)	0.050 (1)
C1	0.7778 (6)	0.1172 (3)	−0.1265 (4)	0.038 (1)
C2	0.6487 (8)	0.1906 (4)	−0.1947 (5)	0.060 (2)
C3	0.7489 (6)	−0.1217 (3)	−0.0733 (4)	0.036 (1)
C4	0.6055 (7)	−0.1949 (4)	−0.1163 (5)	0.052 (2)
C5	0.6578 (7)	0.0135 (3)	0.2439 (4)	0.043 (1)
C6	0.5821 (8)	0.0244 (4)	0.3399 (5)	0.051 (2)
C7	0.6844 (8)	0.0674 (4)	0.4461 (5)	0.055 (2)
C8	0.8606 (8)	0.0989 (3)	0.4528 (4)	0.046 (1)
C9	1.0095 (9)	0.1459 (4)	0.5410 (5)	0.062 (2)
C10	1.1460 (9)	0.1614 (4)	0.4881 (5)	0.062 (2)
C11	0.9241 (6)	0.0866 (3)	0.3497 (4)	0.037 (1)
H1	1.1708	0.1262	0.3163	0.0605*
H2	0.6807	0.2459	−0.1503	0.0723*
H3	0.6627	0.1974	−0.2747	0.0723*
H4	0.5205	0.1752	−0.2023	0.0723*
H5	0.4816	−0.1708	−0.1290	0.0628*
H6	0.6145	−0.2193	−0.1919	0.0628*
H7	0.6289	−0.2414	−0.0556	0.0628*
H8	0.5845	−0.0179	0.1720	0.0511*
H9	0.4583	0.0019	0.3324	0.0609*
H10	0.6339	0.0751	0.5132	0.0656*
H11	1.0119	0.1631	0.6222	0.0744*
H12	1.2609	0.1932	0.5260	0.0741*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0322 (3)	0.0277 (3)	0.0299 (3)	−0.0004 (2)	0.0105 (2)	0.0001 (2)
O1	0.046 (2)	0.040 (2)	0.040 (2)	0.010 (1)	0.010 (1)	0.003 (1)
O2	0.056 (2)	0.047 (2)	0.041 (2)	0.014 (2)	0.013 (2)	0.011 (2)
O3	0.048 (2)	0.045 (2)	0.052 (2)	−0.013 (2)	0.020 (2)	−0.003 (2)
O4	0.041 (2)	0.047 (2)	0.046 (2)	−0.013 (1)	0.013 (1)	−0.004 (2)
N1	0.037 (2)	0.046 (2)	0.033 (2)	0.003 (2)	0.010 (2)	0.001 (2)
N2	0.045 (2)	0.061 (3)	0.043 (2)	−0.010 (2)	0.009 (2)	−0.008 (2)
C1	0.037 (2)	0.029 (2)	0.039 (2)	0.003 (2)	−0.001 (2)	−0.002 (2)
C2	0.059 (3)	0.052 (3)	0.057 (3)	0.015 (3)	−0.001 (3)	0.012 (3)
C3	0.034 (2)	0.029 (2)	0.041 (3)	0.000 (2)	0.005 (2)	0.003 (2)
C4	0.049 (3)	0.042 (3)	0.062 (3)	−0.015 (2)	0.010 (2)	0.002 (2)
C5	0.039 (2)	0.048 (3)	0.040 (2)	0.000 (2)	0.010 (2)	0.005 (2)
C6	0.051 (3)	0.058 (3)	0.052 (3)	−0.003 (2)	0.028 (2)	0.000 (3)
C7	0.074 (4)	0.055 (3)	0.047 (3)	0.007 (3)	0.037 (3)	0.002 (2)
C8	0.066 (3)	0.039 (3)	0.033 (2)	0.005 (2)	0.016 (2)	−0.001 (2)
C9	0.084 (4)	0.059 (4)	0.040 (3)	0.002 (3)	0.015 (3)	−0.013 (3)
C10	0.067 (4)	0.054 (4)	0.051 (3)	−0.013 (3)	−0.002 (3)	−0.015 (3)
C11	0.048 (3)	0.029 (2)	0.035 (2)	0.000 (2)	0.012 (2)	0.000 (2)

Geometric parameters (Å, º)

Cu1—Cu1^i	2.651 (1)	C2—H3	0.960
Cu1—O1	1.974 (3)	C2—H4	0.960
Cu1—O2^i	1.976 (3)	C3—C4	1.502 (6)
Cu1—O3	1.975 (3)	C4—H5	0.960
Cu1—O4^i	1.997 (3)	C4—H6	0.960
Cu1—N1	2.177 (4)	C4—H7	0.960
O1—C1	1.261 (6)	C5—C6	1.390 (7)
O2—C1	1.248 (6)	C5—H8	0.960
O3—C3	1.245 (6)	C6—C7	1.382 (8)
O4—C3	1.262 (6)	C6—H9	0.960
N1—C5	1.345 (6)	C7—C8	1.375 (8)
N1—C11	1.336 (6)	C7—H10	0.960
N2—C10	1.383 (7)	C8—C9	1.435 (7)
N2—C11	1.357 (6)	C8—C11	1.413 (7)
N2—H1	0.960	C9—C10	1.353 (9)
C1—C2	1.509 (6)	C9—H11	0.960
C2—H2	0.960	C10—H12	0.960
Cu1···Cu1^i	2.651 (1)	C3···C6^iv	3.596 (7)
O1···C4^ii	3.413 (6)	C4···C5^iv	3.400 (8)
O4···C4^iii	3.497 (6)	C4···C6^iv	3.578 (8)
O4···C6^iv	3.569 (7)	C8···C8^v	3.579 (10)
C3···C5^iv	3.464 (7)
Cu1^i—Cu1—O1	81.5 (1)	H2—C2—H4	109.5
Cu1^i—Cu1—O2^i	86.2 (1)	H3—C2—H4	109.5
Cu1^i—Cu1—O3	84.7 (1)	O3—C3—O4	124.5 (4)
Cu1^i—Cu1—O4^i	82.8 (1)	O3—C3—C4	118.1 (4)
Cu1^i—Cu1—N1	176.5 (1)	O4—C3—C4	117.4 (4)
O1—Cu1—O2^i	167.8 (1)	C3—C4—H5	109.5
O1—Cu1—O3	89.9 (2)	C3—C4—H6	109.5
O1—Cu1—O4^i	89.8 (1)	C3—C4—H7	109.5
O1—Cu1—N1	95.0 (1)	H5—C4—H6	109.5
O2^i—Cu1—O3	88.7 (2)	H5—C4—H7	109.5
O2^i—Cu1—O4^i	89.0 (2)	H6—C4—H7	109.5
O2^i—Cu1—N1	97.2 (1)	N1—C5—C6	123.5 (5)
O3—Cu1—O4^i	167.4 (1)	N1—C5—H8	118.3
O3—Cu1—N1	96.0 (2)	C6—C5—H8	118.3
O4^i—Cu1—N1	96.6 (1)	C5—C6—C7	120.2 (5)
Cu1—O1—C1	125.9 (3)	C5—C6—H9	119.9
Cu1^i—O2—C1	120.5 (3)	C7—C6—H9	119.9
Cu1—O3—C3	123.6 (3)	C6—C7—C8	118.0 (4)
Cu1^i—O4—C3	124.3 (3)	C6—C7—H10	121.0
Cu1—N1—C5	119.6 (3)	C8—C7—H10	121.0
Cu1—N1—C11	124.9 (3)	C7—C8—C9	136.6 (5)
C5—N1—C11	115.3 (4)	C7—C8—C11	117.8 (4)
C10—N2—C11	107.6 (4)	C9—C8—C11	105.5 (5)
C10—N2—H1	126.2	C8—C9—C10	107.1 (5)
C11—N2—H1	126.2	C8—C9—H11	126.5
O1—C1—O2	125.6 (4)	C10—C9—H11	126.5
O1—C1—C2	116.7 (4)	N2—C10—C9	110.5 (5)
O2—C1—C2	117.6 (4)	N2—C10—H12	124.8
C1—C2—H2	109.5	C9—C10—H12	124.8
C1—C2—H3	109.5	N1—C11—N2	125.5 (4)
C1—C2—H4	109.5	N1—C11—C8	125.2 (4)
H2—C2—H3	109.5	N2—C11—C8	109.3 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1···O4^i	0.960	2.015	2.822 (6)	140.4

Symmetry code: (i) −x+2, −y, −z.