Poly[(μ(2)-3,6-di-4-pyridyl-1,2,4,5-tetra-zine)(μ(2)-thio-cyanato)copper(I)].

The title compound, [Cu(NCS)(C(12)H(8)N(6))](n), is a self-assembled two-dimensional metal-organic network. The Cu atom is linked by two N atoms from two 3,6-di-4-pyridyl-1,2,4,5-tetra-zine ligands and by the N and S atoms from two thio-cyanate ligands in a distorted tetra-hedral environment. The Cu atom and the thio-cyanate ligand occupy a crystallographic mirror plane m, and a crystallographic inversion centre is in the middle of the tetra-zine ring, generating the zigzag fashion of the two-dimensional network. The infinite -Cu-SCN-Cu-SCN- chain is due to translational symmetry along the a axis. These chains are further connected through the 3,6-di-4-pyridyl-1,2,4,5-tetra-zine ligands that bridge the Cu(I) centers, generating a two-dimensional network. There are π-π stacking inter-actions between the pyridine and tetra-zine rings (perpendicular distances of 3.357 and 3.418 Å), with a centroid-centroid distance of 3.6785 (16) Å.

Related literature

For compounds with related architectures, see: Oxtoby et al. (2003 ▶); Dinolfo et al. (2004 ▶); Hsu et al. (2006 ▶); Xue et al. (2008 ▶); Withersby et al. (1997 ▶, 2000 ▶).

Experimental

Crystal data

[Cu(NCS)(C12H8N6)]

M = 357.88

Monoclinic,

a = 5.8640 (12) Å

b = 18.510 (4) Å

c = 6.3993 (13) Å

β = 104.42 (3)°

V = 672.7 (2) Å3

Z = 2

Mo Kα radiation

μ = 1.79 mm−1

T = 250 K

0.20 × 0.20 × 0.20 mm

Data collection

Rigaku Mercury diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.445, T max = 0.738

3288 measured reflections

1373 independent reflections

1304 reflections with I > 2σ(I)

R int = 0.018

Refinement

R[F 2 > 2σ(F 2)] = 0.033

wR(F 2) = 0.069

S = 1.11

1373 reflections

106 parameters

H-atom parameters constrained

Δρmax = 0.48 e Å−3

Δρmin = −0.36 e Å−3

Data collection: CrystalClear (Rigaku, 2008 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810001431/si2230sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810001431/si2230Isup2.hkl

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

[Cu(NCS)(C12H8N6)]	F(000) = 360
Mr = 357.88	Dx = 1.767 Mg m−3
Monoclinic, P21/m	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yb	Cell parameters from 2914 reflections
a = 5.8640 (12) Å	θ = 3.3–28.9°
b = 18.510 (4) Å	µ = 1.79 mm−1
c = 6.3993 (13) Å	T = 250 K
β = 104.42 (3)°	Prism, black
V = 672.7 (2) Å3	0.20 × 0.20 × 0.20 mm
Z = 2

Rigaku Mercury diffractometer	1373 independent reflections
Radiation source: fine-focus sealed tube	1304 reflections with I > 2σ(I)
graphite	Rint = 0.018
Detector resolution: 28.5714 pixels mm-1	θmax = 26.4°, θmin = 3.3°
dtprofit.ref scans	h = −7→5
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −22→20
Tmin = 0.445, Tmax = 0.738	l = −8→7
3288 measured reflections

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)] = 0.033	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.069	H-atom parameters constrained
S = 1.11	w = 1/[σ2(Fo2) + (0.0163P)2 + 0.7211P] where P = (Fo2 + 2Fc2)/3
1373 reflections	(Δ/σ)max < 0.001
106 parameters	Δρmax = 0.48 e Å−3
0 restraints	Δρmin = −0.36 e Å−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	−0.50890 (7)	0.2500	−0.44195 (7)	0.03870 (15)
S1	−0.83431 (16)	0.2500	−0.71812 (15)	0.0502 (3)
N1	−0.5137 (3)	0.16473 (11)	−0.2265 (3)	0.0379 (5)
N2	−1.2068 (5)	0.2500	−0.5169 (5)	0.0454 (7)
N3	−0.7033 (4)	0.00418 (13)	0.3425 (3)	0.0465 (5)
N4	−0.3006 (4)	0.03426 (13)	0.4828 (3)	0.0467 (5)
C1	−0.7064 (4)	0.12996 (14)	−0.2042 (4)	0.0407 (6)
H1A	−0.8441	0.1346	−0.3131	0.049*
C2	−0.5081 (4)	0.07992 (13)	0.1348 (4)	0.0351 (5)
C3	−0.7118 (4)	0.08763 (14)	−0.0286 (4)	0.0407 (6)
H3A	−0.8500	0.0646	−0.0198	0.049*
C4	−0.5051 (4)	0.03705 (13)	0.3302 (4)	0.0373 (5)
C5	−0.3166 (5)	0.15430 (15)	−0.0716 (4)	0.0436 (6)
H5A	−0.1789	0.1761	−0.0871	0.052*
C6	−0.3058 (4)	0.11312 (14)	0.1092 (4)	0.0417 (6)
H6A	−0.1643	0.1077	0.2129	0.050*
C7	−1.0503 (6)	0.2500	−0.5953 (5)	0.0374 (8)

	U11	U22	U33	U12	U13	U23
Cu1	0.0309 (2)	0.0500 (3)	0.0350 (2)	0.000	0.00798 (17)	0.000
S1	0.0272 (4)	0.0901 (8)	0.0326 (5)	0.000	0.0059 (3)	0.000
N1	0.0372 (11)	0.0403 (11)	0.0357 (11)	0.0029 (9)	0.0079 (9)	0.0063 (9)
N2	0.0297 (15)	0.057 (2)	0.0506 (19)	0.000	0.0111 (14)	0.000
N3	0.0462 (13)	0.0554 (14)	0.0363 (11)	−0.0009 (11)	0.0070 (9)	0.0117 (10)
N4	0.0458 (13)	0.0558 (14)	0.0369 (11)	−0.0005 (11)	0.0075 (10)	0.0097 (10)
C1	0.0349 (13)	0.0462 (14)	0.0386 (13)	0.0031 (11)	0.0047 (10)	0.0071 (11)
C2	0.0429 (13)	0.0324 (12)	0.0305 (11)	0.0032 (10)	0.0101 (10)	−0.0016 (10)
C3	0.0353 (12)	0.0444 (14)	0.0432 (14)	0.0002 (11)	0.0112 (11)	0.0081 (11)
C4	0.0430 (14)	0.0361 (13)	0.0334 (12)	0.0040 (11)	0.0105 (10)	−0.0004 (10)
C5	0.0376 (13)	0.0484 (15)	0.0426 (14)	−0.0044 (12)	0.0060 (11)	0.0072 (12)
C6	0.0391 (13)	0.0483 (15)	0.0340 (13)	−0.0009 (11)	0.0024 (10)	0.0035 (11)
C7	0.0297 (17)	0.046 (2)	0.0330 (17)	0.000	0.0008 (14)	0.000

Cu1—N2i	1.948 (3)	N4—N3iv	1.321 (3)
Cu1—N1ii	2.100 (2)	N4—C4	1.346 (3)
Cu1—N1	2.100 (2)	C1—C3	1.377 (3)
Cu1—S1	2.2550 (13)	C1—H1A	0.9300
S1—C7	1.648 (4)	C2—C6	1.381 (3)
N1—C5	1.336 (3)	C2—C3	1.385 (3)
N1—C1	1.339 (3)	C2—C4	1.477 (3)
N2—C7	1.150 (4)	C3—H3A	0.9300
N2—Cu1iii	1.948 (3)	C5—C6	1.374 (3)
N3—N4iv	1.321 (3)	C5—H5A	0.9300
N3—C4	1.332 (3)	C6—H6A	0.9300
N2i—Cu1—N1ii	108.87 (8)	C6—C2—C3	118.0 (2)
N2i—Cu1—N1	108.87 (8)	C6—C2—C4	120.7 (2)
N1ii—Cu1—N1	97.43 (11)	C3—C2—C4	121.4 (2)
N2i—Cu1—S1	116.81 (10)	C1—C3—C2	119.0 (2)
N1ii—Cu1—S1	111.55 (6)	C1—C3—H3A	120.5
N1—Cu1—S1	111.55 (6)	C2—C3—H3A	120.5
C7—S1—Cu1	103.11 (12)	N3—C4—N4	125.0 (2)
C5—N1—C1	116.6 (2)	N3—C4—C2	118.0 (2)
C5—N1—Cu1	116.43 (17)	N4—C4—C2	117.1 (2)
C1—N1—Cu1	125.52 (16)	N1—C5—C6	123.7 (2)
C7—N2—Cu1iii	168.8 (3)	N1—C5—H5A	118.1
N4iv—N3—C4	117.7 (2)	C6—C5—H5A	118.1
N3iv—N4—C4	117.3 (2)	C5—C6—C2	119.1 (2)
N1—C1—C3	123.5 (2)	C5—C6—H6A	120.5
N1—C1—H1A	118.2	C2—C6—H6A	120.5
C3—C1—H1A	118.2	N2—C7—S1	177.5 (3)

Table 1

Selected bond lengths (Å)

Cu1—N2i	1.948 (3)
Cu1—N1ii	2.100 (2)
Cu1—N1	2.100 (2)
Cu1—S1	2.2550 (13)

Symmetry codes: (i) ; (ii) .