Poly[μ-4,4'-bipyridine-κN:N'-μ-thio-cyanato-κN:S-copper(I)].

In the crystal structure of the title compound, [Cu(NCS)(C(10)H(8)N(2))](n), the Cu(I) atom is coordinated by two N atoms from two symmetry-related 4,4'-bipyridine (bipy) ligands and one N and one S atom from two symmetry-related thio-cyanate ligands in a distorted tetra-hedral environment. The thio-cyanate ligands bridge the Cu(I) atoms into a zigzag [CuSCN](n) chain running parallel to the a axis. These chains are further connected through two bipy ligands that bridge the Cu(I) centers to generate a two-dimensional brick-like network. The pyridyl planes of the ligands exhibit a dihedral angle of 37.35 (12)°.

Related literature

For related structures, see: Goher & Mautner (1999 ▶); Teichert & Sheldrick (1999 ▶); Wang et al. (1999 ▶). For related chemistry, see: Bhosekar et al. (2007 ▶); Healy et al. (1984 ▶); Näther & Greve (2003 ▶); Näther & Jess (2001 ▶, 2006 ▶); Näther et al. (2002 ▶); Näther, Greve & Jess (2003 ▶); Näther, Wriedt & Jess (2003 ▶).

Experimental

Crystal data

[Cu(NCS)(C10H8N2)]

M = 277.80

Orthorhombic,

a = 11.4340 (4) Å

b = 12.2530 (5) Å

c = 15.3806 (6) Å

V = 2154.83 (14) Å3

Z = 8

Mo Kα radiation

μ = 2.19 mm−1

T = 170 (2) K

0.12 × 0.08 × 0.05 mm

Data collection

Stoe IPDS-II diffractometer

Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008 ▶) T min = 0.817, T max = 0.901

23916 measured reflections

2915 independent reflections

2567 reflections with I > 2σ(I)

R int = 0.040

Refinement

R[F 2 > 2σ(F 2)] = 0.047

wR(F 2) = 0.090

S = 1.24

2915 reflections

146 parameters

H-atom parameters constrained

Δρmax = 0.32 e Å−3

Δρmin = −0.43 e Å−3

Data collection: X-AREA (Stoe & Cie, 2008 ▶); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: XP in SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: XCIF in SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808033175/bt2809sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808033175/bt2809Isup2.hkl

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

[Cu(NCS)(C10H8N2)]	Dx = 1.713 Mg m−3
Mr = 277.80	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbca	Cell parameters from 23129 reflections
a = 11.4340 (4) Å	θ = 1.7–29.7°
b = 12.2530 (5) Å	µ = 2.19 mm−1
c = 15.3806 (6) Å	T = 170 K
V = 2154.83 (14) Å3	Block, orange
Z = 8	0.12 × 0.08 × 0.05 mm
F(000) = 1120

Stoe IPDS-II diffractometer	2915 independent reflections
Radiation source: fine-focus sealed tube	2567 reflections with I > 2σ(I)
graphite	Rint = 0.040
ω scans	θmax = 29.3°, θmin = 2.7°
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008)	h = −15→15
Tmin = 0.817, Tmax = 0.901	k = −16→16
23916 measured reflections	l = −21→20

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)] = 0.047	H-atom parameters constrained
wR(F2) = 0.090	w = 1/[σ2(Fo2) + (0.0317P)2 + 1.4342P] where P = (Fo2 + 2Fc2)/3
S = 1.24	(Δ/σ)max = 0.001
2915 reflections	Δρmax = 0.32 e Å−3
146 parameters	Δρmin = −0.43 e Å−3
0 restraints	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0015 (3)

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	0.44386 (3)	0.58247 (3)	0.28065 (2)	0.03676 (11)
N1	0.42996 (19)	0.45592 (18)	0.37017 (14)	0.0353 (5)
N2	0.4249 (2)	0.01317 (17)	0.66651 (14)	0.0361 (5)
C1	0.3680 (2)	0.4601 (2)	0.44384 (17)	0.0385 (6)
H1	0.3252	0.5247	0.4561	0.046*
C2	0.3631 (2)	0.3757 (2)	0.50299 (17)	0.0388 (6)
H2	0.3176	0.3825	0.5544	0.047*
C3	0.4252 (2)	0.2806 (2)	0.48664 (16)	0.0325 (5)
C4	0.4902 (2)	0.2762 (2)	0.41074 (17)	0.0372 (5)
H4	0.5350	0.2132	0.3972	0.045*
C5	0.4892 (2)	0.3641 (2)	0.35506 (17)	0.0387 (6)
H5	0.5332	0.3591	0.3028	0.046*
C6	0.4236 (2)	0.18673 (19)	0.54777 (15)	0.0314 (5)
C7	0.3241 (2)	0.1573 (2)	0.59312 (19)	0.0404 (6)
H7	0.2532	0.1963	0.5845	0.048*
C8	0.3280 (2)	0.0711 (2)	0.65107 (18)	0.0414 (6)
H8	0.2585	0.0521	0.6813	0.050*
C9	0.5207 (2)	0.0408 (2)	0.62150 (17)	0.0389 (6)
H9	0.5902	−0.0001	0.6308	0.047*
C10	0.5238 (2)	0.1255 (2)	0.56241 (17)	0.0375 (6)
H10	0.5939	0.1417	0.5320	0.045*
N11	0.6066 (2)	0.6321 (2)	0.26898 (16)	0.0419 (5)
C11	0.6915 (2)	0.6652 (2)	0.23866 (16)	0.0342 (5)
S11	0.81061 (6)	0.71667 (6)	0.19394 (5)	0.04387 (18)

	U11	U22	U33	U12	U13	U23
Cu1	0.03545 (17)	0.03621 (17)	0.03862 (17)	−0.00274 (13)	0.00331 (14)	0.00139 (13)
N1	0.0374 (11)	0.0341 (10)	0.0342 (11)	−0.0018 (9)	0.0027 (9)	0.0024 (9)
N2	0.0416 (12)	0.0339 (10)	0.0329 (11)	−0.0005 (9)	0.0020 (9)	0.0028 (8)
C1	0.0445 (15)	0.0336 (12)	0.0375 (13)	0.0026 (11)	0.0052 (11)	−0.0007 (11)
C2	0.0459 (15)	0.0372 (13)	0.0334 (12)	0.0005 (11)	0.0078 (11)	0.0011 (11)
C3	0.0352 (12)	0.0322 (11)	0.0302 (11)	−0.0046 (9)	−0.0020 (9)	0.0001 (9)
C4	0.0419 (14)	0.0338 (12)	0.0359 (13)	0.0039 (11)	0.0027 (11)	0.0004 (10)
C5	0.0430 (14)	0.0406 (13)	0.0323 (12)	0.0017 (11)	0.0053 (11)	0.0022 (11)
C6	0.0386 (13)	0.0275 (10)	0.0281 (11)	−0.0027 (9)	−0.0021 (9)	−0.0015 (9)
C7	0.0374 (14)	0.0366 (13)	0.0472 (15)	0.0009 (11)	0.0032 (11)	0.0052 (11)
C8	0.0385 (14)	0.0411 (14)	0.0446 (14)	−0.0020 (11)	0.0043 (11)	0.0049 (12)
C9	0.0397 (13)	0.0404 (13)	0.0366 (13)	0.0038 (11)	0.0004 (11)	0.0035 (11)
C10	0.0375 (13)	0.0418 (14)	0.0332 (12)	−0.0012 (11)	0.0027 (10)	0.0030 (11)
N11	0.0348 (12)	0.0455 (13)	0.0455 (13)	−0.0060 (10)	−0.0005 (10)	−0.0006 (10)
C11	0.0322 (12)	0.0330 (12)	0.0374 (13)	0.0021 (10)	−0.0057 (10)	−0.0006 (10)
S11	0.0321 (3)	0.0384 (3)	0.0611 (4)	−0.0008 (3)	0.0043 (3)	0.0118 (3)

Cu1—N11	1.966 (2)	C4—C5	1.376 (4)
Cu1—N1	2.080 (2)	C4—H4	0.9500
Cu1—N2i	2.122 (2)	C5—H5	0.9500
Cu1—S11ii	2.2755 (8)	C6—C7	1.382 (4)
N1—C5	1.333 (3)	C6—C10	1.388 (4)
N1—C1	1.337 (3)	C7—C8	1.383 (4)
N2—C8	1.336 (4)	C7—H7	0.9500
N2—C9	1.339 (3)	C8—H8	0.9500
N2—Cu1iii	2.122 (2)	C9—C10	1.380 (4)
C1—C2	1.379 (4)	C9—H9	0.9500
C1—H1	0.9500	C10—H10	0.9500
C2—C3	1.388 (4)	N11—C11	1.151 (3)
C2—H2	0.9500	C11—S11	1.651 (3)
C3—C4	1.385 (4)	S11—Cu1iv	2.2755 (8)
C3—C6	1.485 (3)
N11—Cu1—N1	111.31 (9)	C3—C4—H4	120.3
N11—Cu1—N2i	101.07 (9)	N1—C5—C4	123.8 (2)
N1—Cu1—N2i	97.36 (9)	N1—C5—H5	118.1
N11—Cu1—S11ii	115.22 (7)	C4—C5—H5	118.1
N1—Cu1—S11ii	111.96 (6)	C7—C6—C10	117.2 (2)
N2i—Cu1—S11ii	118.21 (6)	C7—C6—C3	122.1 (2)
C5—N1—C1	116.7 (2)	C10—C6—C3	120.7 (2)
C5—N1—Cu1	118.34 (17)	C6—C7—C8	119.8 (3)
C1—N1—Cu1	124.96 (18)	C6—C7—H7	120.1
C8—N2—C9	116.8 (2)	C8—C7—H7	120.1
C8—N2—Cu1iii	121.67 (18)	N2—C8—C7	123.2 (3)
C9—N2—Cu1iii	118.92 (18)	N2—C8—H8	118.4
N1—C1—C2	123.5 (3)	C7—C8—H8	118.4
N1—C1—H1	118.2	N2—C9—C10	123.5 (3)
C2—C1—H1	118.2	N2—C9—H9	118.3
C1—C2—C3	119.3 (2)	C10—C9—H9	118.3
C1—C2—H2	120.4	C9—C10—C6	119.5 (2)
C3—C2—H2	120.4	C9—C10—H10	120.3
C4—C3—C2	117.4 (2)	C6—C10—H10	120.3
C4—C3—C6	120.7 (2)	C11—N11—Cu1	160.8 (2)
C2—C3—C6	121.9 (2)	N11—C11—S11	177.9 (2)
C5—C4—C3	119.4 (2)	C11—S11—Cu1iv	101.83 (9)
C5—C4—H4	120.3

Cu1—N11	1.966 (2)
Cu1—N1	2.080 (2)
Cu1—N2i	2.122 (2)
Cu1—S11ii	2.2755 (8)
N11—C11	1.151 (3)
C11—S11	1.651 (3)

N11—Cu1—N1	111.31 (9)
N11—Cu1—N2i	101.07 (9)
N1—Cu1—N2i	97.36 (9)
N11—Cu1—S11ii	115.22 (7)
N1—Cu1—S11ii	111.96 (6)
N2i—Cu1—S11ii	118.21 (6)

Symmetry codes: (i) ; (ii) .