catena-Poly[[di-μ-iodido-dicopper(I)(Cu—Cu)]bis­(μ-4,4′-di-3-pyridyl-2,2′-disulfanediyldipyrimidine)]

Zhu, H.-B.

doi:10.1107/S1600536809052325

metal-organic compounds

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ISSN: 2056-9890

Volume 66| Part 1| January 2010| Page m41

doi:10.1107/S1600536809052325

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catena-Poly[[di-μ-iodido-dicopper(I)(Cu—Cu)]bis(μ-4,4′-di-3-pyridyl-2,2′-disulfanediyldipyrimidine)]

Hai-Bin Zhu ^a ^*

^aSchool of Chemistry and Chemical Engineering, Southeast University, Nanjing 211189, People's Republic of China, and School of Material Science and Engineering, Southeast University, Nanjing 211189, People's Republic of China
^*Correspondence e-mail: zhuhaibin@seu.edu.cn

(Received 28 November 2009; accepted 5 December 2009; online 12 December 2009)

The title complex, [Cu₂I₂(C₁₈H₁₂N₆S₂)₂]_n, contains a Cu₂I₂ core with a Cu—Cu distance of 2.6935 (14) Å. The Cu^I atom is coordinated by two bridging 4,4′-di-3-pyridyl-2,2′-disulfanediyldipyrimidine ligands and two bridging I atoms, forming a double chain.

Related literature

For coordination polymers with 4,4′-dipyridinedisulfide, see: Horikoshi & Mochida (2006 ). For coordination polymers with 2,2′-dithiobis(4-pyridin-4-yl-pyrimidine), see: Zhu et al. (2009 ). For the structure of free 2,2′-dithiobis(3-pyridin-4-yl-pyrimidine), see: Ji et al. (2009 ).

Experimental

Crystal data

[Cu₂I₂(C₁₈H₁₂N₆S₂)₂]
M_r = 1133.86
Triclinic, $[P \overline 1]$
a = 8.5561 (6) Å
b = 10.7702 (8) Å
c = 11.9045 (8) Å
α = 98.110 (1)°
β = 107.193 (1)°
γ = 96.449 (1)°
V = 1023.66 (13) Å³
Z = 1
Mo Kα radiation
μ = 2.80 mm⁻¹
T = 298 K
0.19 × 0.15 × 0.12 mm

Data collection

Bruker APEXII CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2001 ) T_min = 0.611, T_max = 0.715
5395 measured reflections
3568 independent reflections
2956 reflections with I > 2σ(I)
R_int = 0.097

Refinement

R[F² > 2σ(F²)] = 0.041
wR(F²) = 0.108
S = 0.99
3568 reflections
253 parameters
H-atom parameters constrained
Δρ_max = 1.28 e Å⁻³
Δρ_min = −1.03 e Å⁻³

Table 1
Selected bond lengths (Å)

Cu1—I1	2.6550 (7)
Cu1—I1ⁱ	2.6579 (8)
Cu1—N1	2.037 (4)
Cu1—N6ⁱⁱ	2.060 (4)
Symmetry codes: (i) -x+1, -y+2, -z; (ii) x, y+1, z-1.

Data collection: APEX2 (Bruker, 2007 ); cell refinement: SAINT-Plus (Bruker, 2007); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999 ); software used to prepare material for publication: SHELXTL.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809052325/hy2260sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536809052325/hy2260Isup2.hkl

checkCIF report

Comment top

In recent years, heterocyclic disulfide ligands have received increasing attention because of their conformationally defined dihedral angle (Horikoshi & Mochida, 2006). As continuation of our previous research (Zhu et al., 2009), we report here a copper(I) coordination polymer with a 2,2'-dithiobis(3-pyridin-4-ylpyrimidine) (L) ligand.

The Cu^I atom in the title complex has a tetrahedral coordination geometry completed by two N atoms from two different L ligands and two bridging I atoms (Fig. 1 and Table 1). The C—S—S—C torsion angle of 81.2 (2)° in L is almost identical with the free molecule (Ji et al., 2009). Alternative linkings of one Cu₂I₂ core and two bridging L ligands generate a one-dimensional double chain (Fig. 2).

Related literature top

For coordination polymers with 4,4'-dipyridinedisulfide, see: Horikoshi & Mochida (2006). For coordination polymers with 2,2'-dithiobis(4-pyridin-4-yl-pyrimidine), see: Zhu et al. (2009). For the structure of free 2,2'-dithiobis(3-pyridin-4-yl-pyrimidine), see: Ji et al. (2009).

Experimental top

A CH₂Cl₂ solution (5 ml) of ligand L (0.1 mmol) was slowly added into a CuI (0.1 mmol) solution in acetonitrile (10 ml). The mixture was kept on standing for 3 d to give single crystals suitable for X-ray diffraction analysis.

Computing details top

Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT-Plus (Bruker, 2007); data reduction: SAINT-Plus (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top

	Fig. 1. The structure of the title compound with 30% probability displacement ellipsoids. H atoms have been omitted for clarity. [Symmetry codes: (i) -x + 1, -y + 2, -z; (ii) x, y + 1, z - 1.]
	Fig. 2. The one-dimensional double chain viewed along the a axis.

catena-Poly[[di-µ-iodido-dicopper(I)(Cu—Cu)]bis(µ- 4,4'-di-3-pyridyl-2,2'-disulfanediyldipyrimidine)] top

Crystal data top

[Cu₂I₂(C₁₈H₁₂N₆S₂)₂]	Z = 1
M_r = 1133.86	F(000) = 552
Triclinic, P1	D_x = 1.839 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.5561 (6) Å	Cell parameters from 3568 reflections
b = 10.7702 (8) Å	θ = 2.3–25.5°
c = 11.9045 (8) Å	µ = 2.80 mm⁻¹
α = 98.110 (1)°	T = 298 K
β = 107.193 (1)°	Block, yellow
γ = 96.449 (1)°	0.19 × 0.15 × 0.12 mm
V = 1023.66 (13) Å³

Data collection top

Bruker APEXII CCD diffractometer	3568 independent reflections
Radiation source: fine-focus sealed tube	2956 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.097
ϕ and ω scans	θ_max = 25.0°, θ_min = 1.8°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −7→10
T_min = 0.611, T_max = 0.715	k = −12→12
5395 measured reflections	l = −14→13

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)] = 0.041	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.108	H-atom parameters constrained
S = 0.99	w = 1/[σ²(F_o²) + (0.0541P)²] where P = (F_o² + 2F_c²)/3
3568 reflections	(Δ/σ)_max = 0.001
253 parameters	Δρ_max = 1.28 e Å⁻³
0 restraints	Δρ_min = −1.03 e Å⁻³

Crystal data top

[Cu₂I₂(C₁₈H₁₂N₆S₂)₂]	γ = 96.449 (1)°
M_r = 1133.86	V = 1023.66 (13) Å³
Triclinic, P1	Z = 1
a = 8.5561 (6) Å	Mo Kα radiation
b = 10.7702 (8) Å	µ = 2.80 mm⁻¹
c = 11.9045 (8) Å	T = 298 K
α = 98.110 (1)°	0.19 × 0.15 × 0.12 mm
β = 107.193 (1)°

Data collection top

Bruker APEXII CCD diffractometer	3568 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2001)	2956 reflections with I > 2σ(I)
T_min = 0.611, T_max = 0.715	R_int = 0.097
5395 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.041	0 restraints
wR(F²) = 0.108	H-atom parameters constrained
S = 0.99	Δρ_max = 1.28 e Å⁻³
3568 reflections	Δρ_min = −1.03 e Å⁻³
253 parameters

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

	x	y	z	U_iso*/U_eq
I1	0.31696 (4)	0.97725 (3)	0.10525 (3)	0.04697 (15)
Cu1	0.38873 (9)	0.92391 (6)	−0.09670 (6)	0.0503 (2)
S1	0.13540 (17)	0.55124 (12)	0.27577 (10)	0.0447 (3)
S2	0.02067 (16)	0.43336 (14)	0.35509 (12)	0.0498 (3)
N2	0.2094 (5)	0.5182 (3)	0.0809 (3)	0.0340 (8)
C5	0.3021 (5)	0.5258 (4)	−0.0900 (4)	0.0328 (10)
N3	0.0948 (5)	0.3267 (4)	0.1271 (4)	0.0426 (10)
N1	0.3815 (5)	0.7322 (4)	−0.1296 (3)	0.0387 (9)
C9	0.1455 (5)	0.4513 (4)	0.1466 (4)	0.0340 (10)
N5	0.1235 (5)	0.2820 (4)	0.4999 (3)	0.0381 (9)
C1	0.3142 (6)	0.6574 (4)	−0.0705 (4)	0.0356 (10)
H1A	0.2728	0.6955	−0.0127	0.043*
C6	0.2284 (5)	0.4523 (4)	−0.0183 (4)	0.0330 (10)
C10	0.1797 (6)	0.3566 (5)	0.4357 (4)	0.0392 (11)
C3	0.4346 (6)	0.5483 (5)	−0.2380 (4)	0.0436 (11)
H3B	0.4772	0.5130	−0.2963	0.052*
C13	0.2302 (6)	0.2187 (4)	0.5638 (4)	0.0381 (10)
C12	0.3936 (6)	0.2331 (5)	0.5625 (4)	0.0480 (13)
H12A	0.4704	0.1894	0.6067	0.058*
C4	0.3639 (6)	0.4719 (5)	−0.1776 (4)	0.0411 (11)
H4A	0.3572	0.3842	−0.1951	0.049*
N4	0.3312 (5)	0.3777 (4)	0.4277 (3)	0.0453 (10)
C11	0.4371 (6)	0.3147 (5)	0.4933 (5)	0.0515 (13)
H11A	0.5461	0.3261	0.4925	0.062*
C2	0.4419 (6)	0.6772 (5)	−0.2117 (4)	0.0418 (11)
H2B	0.4909	0.7284	−0.2528	0.050*
C8	0.1115 (6)	0.2636 (5)	0.0281 (5)	0.0457 (12)
H8A	0.0766	0.1761	0.0087	0.055*
C7	0.1775 (6)	0.3213 (4)	−0.0466 (4)	0.0416 (11)
H7A	0.1883	0.2739	−0.1148	0.050*
C14	0.1671 (6)	0.1341 (4)	0.6336 (4)	0.0380 (10)
C15	−0.0011 (6)	0.1112 (5)	0.6209 (4)	0.0475 (12)
H15A	−0.0761	0.1500	0.5691	0.057*
C16	−0.0545 (7)	0.0301 (5)	0.6864 (5)	0.0532 (14)
H16A	−0.1663	0.0141	0.6796	0.064*
C18	0.2701 (7)	0.0733 (5)	0.7125 (4)	0.0456 (12)
H18A	0.3827	0.0880	0.7217	0.055*
C17	0.0554 (7)	−0.0264 (5)	0.7604 (4)	0.0503 (13)
H17A	0.0161	−0.0825	0.8023	0.060*
N6	0.2191 (5)	−0.0053 (4)	0.7765 (3)	0.0442 (10)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
I1	0.0504 (2)	0.0489 (2)	0.0526 (2)	0.00536 (15)	0.02987 (17)	0.01773 (16)
Cu1	0.0647 (4)	0.0437 (4)	0.0576 (4)	0.0113 (3)	0.0319 (3)	0.0285 (3)
S1	0.0595 (8)	0.0464 (7)	0.0346 (6)	0.0117 (6)	0.0179 (6)	0.0187 (5)
S2	0.0478 (7)	0.0725 (9)	0.0424 (7)	0.0181 (7)	0.0204 (6)	0.0338 (7)
N2	0.039 (2)	0.034 (2)	0.0308 (19)	0.0039 (16)	0.0112 (16)	0.0143 (16)
C5	0.031 (2)	0.036 (2)	0.031 (2)	0.0029 (19)	0.0078 (18)	0.0140 (19)
N3	0.045 (2)	0.040 (2)	0.049 (2)	0.0049 (18)	0.0167 (19)	0.0225 (19)
N1	0.044 (2)	0.038 (2)	0.038 (2)	0.0031 (17)	0.0182 (18)	0.0159 (17)
C9	0.035 (2)	0.040 (3)	0.028 (2)	0.008 (2)	0.0081 (19)	0.0147 (19)
N5	0.042 (2)	0.046 (2)	0.0293 (19)	0.0054 (18)	0.0114 (17)	0.0156 (17)
C1	0.042 (3)	0.035 (2)	0.036 (2)	0.007 (2)	0.018 (2)	0.012 (2)
C6	0.033 (2)	0.034 (2)	0.033 (2)	0.0050 (19)	0.0091 (19)	0.0131 (19)
C10	0.044 (3)	0.045 (3)	0.030 (2)	0.004 (2)	0.012 (2)	0.012 (2)
C3	0.046 (3)	0.053 (3)	0.036 (2)	0.008 (2)	0.018 (2)	0.008 (2)
C13	0.046 (3)	0.040 (3)	0.029 (2)	0.004 (2)	0.011 (2)	0.012 (2)
C12	0.041 (3)	0.060 (3)	0.047 (3)	0.012 (2)	0.010 (2)	0.030 (3)
C4	0.046 (3)	0.039 (3)	0.039 (3)	0.005 (2)	0.015 (2)	0.008 (2)
N4	0.043 (2)	0.057 (3)	0.039 (2)	0.006 (2)	0.0127 (18)	0.021 (2)
C11	0.038 (3)	0.069 (4)	0.051 (3)	0.001 (3)	0.013 (2)	0.027 (3)
C2	0.046 (3)	0.048 (3)	0.036 (3)	0.000 (2)	0.018 (2)	0.016 (2)
C8	0.051 (3)	0.034 (3)	0.052 (3)	0.004 (2)	0.015 (2)	0.014 (2)
C7	0.056 (3)	0.031 (2)	0.039 (3)	0.006 (2)	0.017 (2)	0.010 (2)
C14	0.046 (3)	0.037 (2)	0.033 (2)	0.005 (2)	0.016 (2)	0.010 (2)
C15	0.046 (3)	0.059 (3)	0.040 (3)	0.004 (2)	0.014 (2)	0.017 (2)
C16	0.050 (3)	0.070 (4)	0.045 (3)	0.001 (3)	0.022 (2)	0.018 (3)
C18	0.049 (3)	0.048 (3)	0.045 (3)	0.004 (2)	0.018 (2)	0.021 (2)
C17	0.064 (3)	0.048 (3)	0.047 (3)	−0.002 (3)	0.029 (3)	0.018 (2)
N6	0.054 (3)	0.042 (2)	0.041 (2)	0.0064 (19)	0.0178 (19)	0.0175 (18)

Geometric parameters (Å, º) top

Cu1—I1	2.6550 (7)	C3—H3B	0.9300
Cu1—I1ⁱ	2.6579 (8)	C13—C12	1.394 (7)
Cu1—N1	2.037 (4)	C13—C14	1.477 (6)
Cu1—N6ⁱⁱ	2.060 (4)	C12—C11	1.379 (7)
Cu1—Cu1ⁱ	2.6935 (14)	C12—H12A	0.9300
S1—C9	1.779 (5)	C4—H4A	0.9300
S1—S2	2.0183 (17)	N4—C11	1.327 (6)
S2—C10	1.778 (5)	C11—H11A	0.9300
N2—C9	1.323 (5)	C2—H2B	0.9300
N2—C6	1.352 (6)	C8—C7	1.367 (6)
C5—C1	1.390 (6)	C8—H8A	0.9300
C5—C4	1.389 (6)	C7—H7A	0.9300
C5—C6	1.466 (6)	C14—C18	1.379 (7)
N3—C9	1.329 (6)	C14—C15	1.392 (7)
N3—C8	1.329 (6)	C15—C16	1.376 (7)
N1—C2	1.333 (6)	C15—H15A	0.9300
N1—C1	1.330 (5)	C16—C17	1.349 (7)
N5—C13	1.324 (6)	C16—H16A	0.9300
N5—C10	1.328 (6)	C18—N6	1.336 (6)
C1—H1A	0.9300	C18—H18A	0.9300
C6—C7	1.391 (6)	C17—N6	1.344 (7)
C10—N4	1.325 (6)	C17—H17A	0.9300
C3—C2	1.370 (7)	N6—Cu1ⁱⁱⁱ	2.060 (4)
C3—C4	1.368 (6)

Cu1—I1—Cu1ⁱ	60.92 (3)	C12—C13—C14	123.0 (4)
N1—Cu1—N6ⁱⁱ	115.68 (16)	C11—C12—C13	117.4 (4)
N1—Cu1—I1	106.36 (10)	C11—C12—H12A	121.3
N6ⁱⁱ—Cu1—I1	106.25 (12)	C13—C12—H12A	121.3
N1—Cu1—I1ⁱ	105.02 (11)	C3—C4—C5	119.8 (4)
N6ⁱⁱ—Cu1—I1ⁱ	104.97 (12)	C3—C4—H4A	120.1
I1—Cu1—I1ⁱ	119.08 (3)	C5—C4—H4A	120.1
N1—Cu1—Cu1ⁱ	122.23 (11)	C10—N4—C11	113.9 (4)
N6ⁱⁱ—Cu1—Cu1ⁱ	122.06 (12)	N4—C11—C12	123.3 (5)
I1—Cu1—Cu1ⁱ	59.59 (2)	N4—C11—H11A	118.3
I1ⁱ—Cu1—Cu1ⁱ	59.49 (3)	C12—C11—H11A	118.3
C9—S1—S2	104.18 (16)	N1—C2—C3	122.6 (4)
C10—S2—S1	104.60 (17)	N1—C2—H2B	118.7
C9—N2—C6	116.6 (4)	C3—C2—H2B	118.7
C1—C5—C4	116.6 (4)	C7—C8—N3	123.1 (4)
C1—C5—C6	119.6 (4)	C7—C8—H8A	118.5
C4—C5—C6	123.8 (4)	N3—C8—H8A	118.5
C9—N3—C8	114.2 (4)	C8—C7—C6	118.6 (4)
C2—N1—C1	117.8 (4)	C8—C7—H7A	120.7
C2—N1—Cu1	121.4 (3)	C6—C7—H7A	120.7
C1—N1—Cu1	120.8 (3)	C18—C14—C15	117.0 (4)
N2—C9—N3	128.4 (4)	C18—C14—C13	122.1 (4)
N2—C9—S1	110.9 (3)	C15—C14—C13	120.8 (4)
N3—C9—S1	120.7 (3)	C14—C15—C16	118.8 (5)
C13—N5—C10	116.9 (4)	C14—C15—H15A	120.6
N1—C1—C5	123.9 (4)	C16—C15—H15A	120.6
N1—C1—H1A	118.0	C17—C16—C15	120.0 (5)
C5—C1—H1A	118.0	C17—C16—H16A	120.0
N2—C6—C7	119.1 (4)	C15—C16—H16A	120.0
N2—C6—C5	116.7 (4)	N6—C18—C14	124.5 (5)
C7—C6—C5	124.2 (4)	N6—C18—H18A	117.8
N4—C10—N5	128.4 (4)	C14—C18—H18A	117.8
N4—C10—S2	120.6 (3)	C16—C17—N6	123.1 (5)
N5—C10—S2	111.1 (3)	C16—C17—H17A	118.5
C2—C3—C4	119.3 (4)	N6—C17—H17A	118.5
C2—C3—H3B	120.4	C18—N6—C17	116.6 (4)
C4—C3—H3B	120.4	C18—N6—Cu1ⁱⁱⁱ	120.4 (4)
N5—C13—C12	120.0 (4)	C17—N6—Cu1ⁱⁱⁱ	122.7 (3)
N5—C13—C14	117.0 (4)

Cu1ⁱ—I1—Cu1—N1	118.18 (12)	C10—N5—C13—C12	0.7 (7)
Cu1ⁱ—I1—Cu1—N6ⁱⁱ	−118.04 (12)	C10—N5—C13—C14	−179.0 (4)
Cu1ⁱ—I1—Cu1—I1ⁱ	0.0	N5—C13—C12—C11	0.1 (7)
C9—S1—S2—C10	81.1 (2)	C14—C13—C12—C11	179.7 (4)
N6ⁱⁱ—Cu1—N1—C2	75.1 (4)	C2—C3—C4—C5	−0.6 (7)
I1—Cu1—N1—C2	−167.2 (3)	C1—C5—C4—C3	1.1 (6)
I1ⁱ—Cu1—N1—C2	−40.1 (4)	C6—C5—C4—C3	−178.3 (4)
Cu1ⁱ—Cu1—N1—C2	−103.2 (3)	N5—C10—N4—C11	0.0 (8)
N6ⁱⁱ—Cu1—N1—C1	−104.0 (4)	S2—C10—N4—C11	179.6 (4)
I1—Cu1—N1—C1	13.7 (4)	C10—N4—C11—C12	0.8 (8)
I1ⁱ—Cu1—N1—C1	140.8 (3)	C13—C12—C11—N4	−0.9 (8)
Cu1ⁱ—Cu1—N1—C1	77.7 (4)	C1—N1—C2—C3	1.0 (7)
C6—N2—C9—N3	−1.0 (7)	Cu1—N1—C2—C3	−178.1 (4)
C6—N2—C9—S1	178.0 (3)	C4—C3—C2—N1	−0.5 (7)
C8—N3—C9—N2	−0.2 (7)	C9—N3—C8—C7	1.0 (7)
C8—N3—C9—S1	−179.1 (3)	N3—C8—C7—C6	−0.6 (8)
S2—S1—C9—N2	176.0 (3)	N2—C6—C7—C8	−0.7 (7)
S2—S1—C9—N3	−4.8 (4)	C5—C6—C7—C8	179.6 (4)
C2—N1—C1—C5	−0.5 (7)	N5—C13—C14—C18	−173.4 (4)
Cu1—N1—C1—C5	178.7 (3)	C12—C13—C14—C18	6.9 (7)
C4—C5—C1—N1	−0.5 (7)	N5—C13—C14—C15	7.5 (7)
C6—C5—C1—N1	178.9 (4)	C12—C13—C14—C15	−172.2 (5)
C9—N2—C6—C7	1.4 (6)	C18—C14—C15—C16	−0.2 (7)
C9—N2—C6—C5	−178.8 (4)	C13—C14—C15—C16	178.9 (4)
C1—C5—C6—N2	−14.3 (6)	C14—C15—C16—C17	−0.6 (8)
C4—C5—C6—N2	165.0 (4)	C15—C14—C18—N6	0.0 (7)
C1—C5—C6—C7	165.5 (4)	C13—C14—C18—N6	−179.1 (4)
C4—C5—C6—C7	−15.2 (7)	C15—C16—C17—N6	1.6 (8)
C13—N5—C10—N4	−0.8 (7)	C14—C18—N6—C17	0.9 (7)
C13—N5—C10—S2	179.6 (3)	C14—C18—N6—Cu1ⁱⁱⁱ	−174.0 (4)
S1—S2—C10—N4	−4.1 (4)	C16—C17—N6—C18	−1.7 (8)
S1—S2—C10—N5	175.5 (3)	C16—C17—N6—Cu1ⁱⁱⁱ	173.0 (4)

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

Experimental details

Crystal data
Chemical formula	[Cu₂I₂(C₁₈H₁₂N₆S₂)₂]
M_r	1133.86
Crystal system, space group	Triclinic, P1
Temperature (K)	298
a, b, c (Å)	8.5561 (6), 10.7702 (8), 11.9045 (8)
α, β, γ (°)	98.110 (1), 107.193 (1), 96.449 (1)
V (Å³)	1023.66 (13)
Z	1
Radiation type	Mo Kα
µ (mm⁻¹)	2.80
Crystal size (mm)	0.19 × 0.15 × 0.12

Data collection
Diffractometer	Bruker APEXII CCD diffractometer
Absorption correction	Multi-scan (SADABS; Bruker, 2001)
T_min, T_max	0.611, 0.715
No. of measured, independent and observed [I > 2σ(I)] reflections	5395, 3568, 2956
R_int	0.097
(sin θ/λ)_max (Å⁻¹)	0.595

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.041, 0.108, 0.99
No. of reflections	3568
No. of parameters	253
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	1.28, −1.03

Computer programs: APEX2 (Bruker, 2007), SAINT-Plus (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999), SHELXTL (Sheldrick, 2008).

Selected bond lengths (Å) top

Cu1—I1	2.6550 (7)	Cu1—N1	2.037 (4)
Cu1—I1ⁱ	2.6579 (8)	Cu1—N6ⁱⁱ	2.060 (4)

Symmetry codes: (i) −x+1, −y+2, −z; (ii) x, y+1, z−1.

Acknowledgements

The author acknowledges finanical support from the China Postdoctoral Reseach Fund (20070411010).

References

Brandenburg, K. (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany. Google Scholar
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
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