Poly[{μ(2)-1,2-bis-[4-(3-pyrid-yl)pyrimidin-2-ylsulfan-yl]ethane}di-μ(2)-cyanido-dicopper(I)].

The asymmetric unit of the title complex, [Cu(2)(CN)(2)(C(20)H(16)N(6)S(2))](n), contains one Cu(I) cation, one cyanide ligand and half of a centrosymmetric 1,2-bis-[4-(3-pyrid-yl)pyrimidin-2-ylsulfan-yl]ethane (bppe) ligand. The Cu(I) atom displays a trigonal coordination geometry, being surrounded by one C atom from one cyanide anion and two N atoms from one cyanide and one bppe ligand. In the complex, each cyanide anion links two Cu(I) atoms in a bis-monodentate mode into a zigzag [-Cu-CN-](n) chain. Two parallel chains are linked by bppe ligands into a ladder chain.

Related literature

For related literature, see: Awaleh et al. (2005 ▶); Bu et al. (2003 ▶); Chen et al. (2003 ▶); Su et al. (2000 ▶); Xie et al. (2005 ▶).

Experimental

Crystal data

[Cu2(n class="CellLine">CN)2(C20H16N6S2)]

M = 291.81

Monoclinic,

a = 16.025 (4) Å

b = 16.296 (7) Å

c = 9.3103 (17) Å

β = 105.660 (19)°

V = 2341.1 (12) Å3

Z = 8

Mo Kα radiation

μ = 2.02 mm−1

T = 153 (2) K

0.50 × 0.20 × 0.10 mm

Data collection

Bruker APEX CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 2002 ▶) T min = 0.431, T max = 0.823

6130 measured reflections

2290 independent reflections

1925 reflections with I > 2σ(I)

R int = 0.036

Refinement

R[F 2 > 2σ(F 2)] = 0.032

wR(F 2) = 0.083

S = 1.09

2290 reflections

154 parameters

H-atom parameters constrained

Δρmax = 0.41 e Å−3

Δρmin = −0.32 e Å−3

Data collection: SMART (Bruker, 2000 ▶); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 2000 ▶); program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808013172/hg2393sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808013172/hg2393Isup2.hkl

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

[Cu2(CN)2(C20H16N6S2)]	F000 = 1176
Mr = 291.81	Dx = 1.656 Mg m−3
Monoclinic, C2/c	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 765 reflections
a = 16.025 (4) Å	θ = 2.5–28.0º
b = 16.296 (7) Å	µ = 2.02 mm−1
c = 9.3103 (17) Å	T = 153 (2) K
β = 105.660 (19)º	Needle-like, colorless
V = 2341.1 (12) Å3	0.50 × 0.20 × 0.10 mm
Z = 8

Bruker APEX CCD diffractometer	2290 independent reflections
Radiation source: fine-focus sealed tube	1925 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.036
T = 153(2) K	θmax = 26.0º
φ and ω scans	θmin = 2.5º
Absorption correction: multi-scan(SADABS; Sheldrick, 2002)	h = −19→9
Tmin = 0.431, Tmax = 0.823	k = −20→19
6130 measured reflections	l = −11→11

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)] = 0.032	H-atom parameters constrained
wR(F2) = 0.083	w = 1/[σ2(Fo2) + (0.0456P)2 + 0.02P] where P = (Fo2 + 2Fc2)/3
S = 1.09	(Δ/σ)max < 0.001
2290 reflections	Δρmax = 0.41 e Å−3
154 parameters	Δρmin = −0.32 e Å−3
Primary atom site location: structure-invariant direct methods	Extinction correction: none

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

	x	y	z	Uiso*/Ueq
Cu1	0.200534 (18)	0.046307 (17)	0.73287 (3)	0.04397 (13)
S1	0.58681 (4)	0.09504 (5)	0.45165 (9)	0.0681 (2)
N1	0.46673 (11)	0.17752 (12)	0.5455 (2)	0.0424 (4)
N2	0.55869 (14)	0.25077 (17)	0.4267 (2)	0.0624 (6)
N3	0.25417 (11)	0.16006 (11)	0.71533 (19)	0.0379 (4)
N4	0.18704 (14)	0.00114 (12)	0.5379 (2)	0.0506 (5)
C1	0.52978 (14)	0.18272 (17)	0.4778 (3)	0.0496 (6)
C2	0.52069 (18)	0.3195 (2)	0.4501 (3)	0.0661 (8)
H2	0.5387	0.3684	0.4167	0.079*
C3	0.45586 (16)	0.32250 (16)	0.5214 (3)	0.0539 (6)
H3	0.4308	0.3719	0.5373	0.065*
C4	0.42959 (13)	0.24839 (14)	0.5686 (2)	0.0386 (5)
C5	0.35930 (13)	0.24308 (13)	0.6430 (2)	0.0355 (5)
C6	0.33133 (15)	0.31071 (14)	0.7073 (3)	0.0452 (5)
H6	0.3570	0.3617	0.7045	0.054*
C7	0.26579 (16)	0.30235 (15)	0.7749 (3)	0.0514 (6)
H7	0.2461	0.3475	0.8174	0.062*
C8	0.22945 (14)	0.22636 (15)	0.7791 (3)	0.0442 (5)
H8	0.1862	0.2206	0.8279	0.053*
C9	0.31811 (13)	0.16915 (13)	0.6502 (2)	0.0367 (5)
H9	0.3361	0.1233	0.6071	0.044*
C10	0.54252 (17)	0.01639 (19)	0.5480 (3)	0.0632 (7)
H10A	0.5837	−0.0283	0.5753	0.076*
H10B	0.5337	0.0392	0.6390	0.076*
C11	0.18755 (15)	−0.01827 (14)	0.4207 (3)	0.0432 (5)

	U11	U22	U33	U12	U13	U23
Cu1	0.0547 (2)	0.0449 (2)	0.04047 (19)	−0.00041 (12)	0.02691 (14)	0.00271 (11)
S1	0.0465 (4)	0.0949 (6)	0.0744 (5)	0.0002 (4)	0.0360 (3)	−0.0228 (4)
N1	0.0357 (10)	0.0536 (12)	0.0422 (10)	−0.0013 (8)	0.0179 (8)	−0.0022 (9)
N2	0.0467 (13)	0.0923 (19)	0.0555 (14)	−0.0152 (12)	0.0262 (11)	0.0025 (12)
N3	0.0387 (10)	0.0410 (10)	0.0402 (10)	−0.0013 (8)	0.0212 (8)	−0.0016 (8)
N4	0.0740 (14)	0.0401 (11)	0.0468 (11)	0.0020 (10)	0.0320 (10)	0.0010 (9)
C1	0.0354 (13)	0.0772 (18)	0.0396 (12)	−0.0048 (11)	0.0163 (10)	−0.0068 (12)
C2	0.0510 (16)	0.082 (2)	0.0691 (18)	−0.0173 (15)	0.0228 (14)	0.0213 (16)
C3	0.0458 (14)	0.0561 (15)	0.0623 (16)	−0.0030 (11)	0.0190 (12)	0.0152 (12)
C4	0.0291 (11)	0.0495 (13)	0.0379 (11)	−0.0011 (9)	0.0101 (9)	0.0048 (9)
C5	0.0325 (11)	0.0379 (12)	0.0370 (11)	0.0017 (8)	0.0113 (9)	0.0054 (8)
C6	0.0444 (13)	0.0359 (12)	0.0571 (14)	−0.0006 (9)	0.0167 (11)	0.0006 (10)
C7	0.0514 (15)	0.0442 (14)	0.0643 (16)	0.0045 (11)	0.0253 (12)	−0.0131 (12)
C8	0.0409 (13)	0.0515 (14)	0.0474 (13)	0.0023 (10)	0.0241 (10)	−0.0046 (11)
C9	0.0390 (12)	0.0361 (11)	0.0401 (11)	0.0028 (9)	0.0193 (9)	0.0003 (9)
C10	0.0495 (15)	0.0784 (19)	0.0614 (16)	0.0148 (14)	0.0144 (12)	−0.0181 (15)
C11	0.0614 (15)	0.0351 (11)	0.0401 (12)	0.0082 (10)	0.0259 (11)	0.0038 (10)

Cu1—C11i	1.873 (2)	C3—H3	0.9300
Cu1—N4	1.916 (2)	C4—C5	1.476 (3)
Cu1—N3	2.0683 (19)	C5—C9	1.384 (3)
S1—C1	1.748 (3)	C5—C6	1.385 (3)
S1—C10	1.815 (3)	C6—C7	1.369 (4)
N1—C1	1.330 (3)	C6—H6	0.9300
N1—C4	1.343 (3)	C7—C8	1.374 (3)
N2—C2	1.321 (4)	C7—H7	0.9300
N2—C1	1.338 (3)	C8—H8	0.9300
N3—C9	1.332 (3)	C9—H9	0.9300
N3—C8	1.343 (3)	C10—C10ii	1.511 (5)
N4—C11	1.138 (3)	C10—H10A	0.9700
C2—C3	1.376 (4)	C10—H10B	0.9700
C2—H2	0.9300	C11—Cu1iii	1.873 (2)
C3—C4	1.389 (3)
C11i—Cu1—N4	141.12 (9)	C9—C5—C6	117.2 (2)
C11i—Cu1—N3	116.47 (8)	C9—C5—C4	120.5 (2)
N4—Cu1—N3	102.27 (8)	C6—C5—C4	122.2 (2)
C1—S1—C10	102.68 (12)	C7—C6—C5	119.8 (2)
C1—N1—C4	116.6 (2)	C7—C6—H6	120.1
C2—N2—C1	115.1 (2)	C5—C6—H6	120.1
C9—N3—C8	117.83 (19)	C6—C7—C8	119.1 (2)
C9—N3—Cu1	121.50 (14)	C6—C7—H7	120.4
C8—N3—Cu1	120.50 (15)	C8—C7—H7	120.4
C11—N4—Cu1	170.7 (2)	N3—C8—C7	122.3 (2)
N1—C1—N2	127.0 (2)	N3—C8—H8	118.8
N1—C1—S1	120.4 (2)	C7—C8—H8	118.8
N2—C1—S1	112.58 (18)	N3—C9—C5	123.65 (19)
N2—C2—C3	123.5 (3)	N3—C9—H9	118.2
N2—C2—H2	118.3	C5—C9—H9	118.2
C3—C2—H2	118.3	C10ii—C10—S1	111.6 (3)
C2—C3—C4	117.0 (3)	C10ii—C10—H10A	109.3
C2—C3—H3	121.5	S1—C10—H10A	109.3
C4—C3—H3	121.5	C10ii—C10—H10B	109.3
N1—C4—C3	120.8 (2)	S1—C10—H10B	109.3
N1—C4—C5	116.88 (19)	H10A—C10—H10B	108.0
C3—C4—C5	122.3 (2)	N4—C11—Cu1iii	173.9 (2)