Bis(3-methyl-pyridine-κN)bis-(thio-cyanato-κN)zinc.

The asymmetric unit of the title compound, [Zn(NCS)(2)(C(6)H(7)N)(2)], consists of one Zn(2+) cation and two thio-cyanate anions, all situated on special positions with site symmetry .m., and one 3-methyl-pyridine ligand. The zinc cation is coordinated by four N atoms of two terminal N-bonded thio-cyanate anions and of two symmetry-related 3-methyl-pyridine co-ligands, defining a slightly distorted tetra-hedral coordination polyhedron.

Related literature

For background to the magnetic properties of Co(II) thio- or seleno­cyanate coordination polymers, see: Boeckmann & Näther (2010 ▶, 2011 ▶); Wöhlert et al. (2011 ▶). For isostructural and related compounds with different N-donor co-ligands and thio- or seleno­cyanate ligands, see: Bhosekar et al. (2010 ▶); Boeckmann et al. (2011a ▶,b ▶,c ▶); Taniguchi et al. (1987 ▶); Wu (2004 ▶); Zhu et al. (2008 ▶).

Experimental

Crystal data

[Zn(NCS)2(C6H7N)2]

M = 367.78

Orthorhombic,

a = 8.1510 (4) Å

b = 13.7382 (5) Å

c = 15.0111 (6) Å

V = 1680.94 (12) Å3

Z = 4

Mo Kα radiation

μ = 1.71 mm−1

T = 293 K

0.13 × 0.11 × 0.08 mm

Data collection

Stoe IPDS-2 diffractometer

Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008) ▶ T min = 0.789, T max = 0.863

23123 measured reflections

2366 independent reflections

1918 reflections with I > 2σ(I)

R int = 0.048

Refinement

R[F 2 > 2σ(F 2)] = 0.050

wR(F 2) = 0.122

S = 1.14

2366 reflections

107 parameters

H-atom parameters constrained

Δρmax = 0.66 e Å−3

Δρmin = −0.39 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 ▶) and DIAMOND (Brandenburg, 2011 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811024561/wm2500sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811024561/wm2500Isup2.hkl

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

[Zn(NCS)2(C6H7N)2]	F(000) = 752
Mr = 367.78	Dx = 1.453 Mg m−3
Orthorhombic, Pnma	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2n	Cell parameters from 16444 reflections
a = 8.1510 (4) Å	θ = 2.0–29.3°
b = 13.7382 (5) Å	µ = 1.71 mm−1
c = 15.0111 (6) Å	T = 293 K
V = 1680.94 (12) Å3	Block, colourless
Z = 4	0.13 × 0.11 × 0.08 mm

Stoe IPDS-2 diffractometer	2366 independent reflections
Radiation source: fine-focus sealed tube	1918 reflections with I > 2σ(I)
graphite	Rint = 0.048
ω scans	θmax = 29.3°, θmin = 2.0°
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008)	h = −11→11
Tmin = 0.789, Tmax = 0.863	k = −16→18
23123 measured reflections	l = −20→20

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)] = 0.050	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.122	H-atom parameters constrained
S = 1.14	w = 1/[σ2(Fo2) + (0.0581P)2 + 0.3791P] where P = (Fo2 + 2Fc2)/3
2366 reflections	(Δ/σ)max < 0.001
107 parameters	Δρmax = 0.66 e Å−3
0 restraints	Δρmin = −0.39 e Å−3

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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
Zn1	0.48061 (6)	0.7500	0.49255 (3)	0.05827 (17)
N1	0.4523 (5)	0.7500	0.3651 (2)	0.0754 (10)
C1	0.4513 (5)	0.7500	0.2879 (3)	0.0606 (9)
S1	0.44866 (18)	0.7500	0.18058 (7)	0.0784 (3)
N2	0.2888 (5)	0.7500	0.5693 (3)	0.0792 (10)
C2	0.1682 (5)	0.7500	0.6084 (3)	0.0663 (10)
S2	−0.00054 (18)	0.7500	0.66536 (11)	0.1021 (5)
N11	0.6137 (3)	0.63122 (14)	0.52674 (13)	0.0549 (5)
C11	0.6306 (3)	0.60498 (19)	0.61208 (16)	0.0608 (6)
H11	0.5791	0.6426	0.6554	0.073*
C12	0.7202 (4)	0.5254 (2)	0.63937 (19)	0.0662 (7)
C13	0.7916 (4)	0.4695 (2)	0.5739 (2)	0.0737 (8)
H13	0.8499	0.4138	0.5892	0.088*
C14	0.7771 (5)	0.4958 (2)	0.4859 (2)	0.0760 (9)
H14	0.8267	0.4588	0.4415	0.091*
C15	0.6884 (4)	0.57729 (19)	0.46463 (17)	0.0642 (7)
H15	0.6800	0.5957	0.4052	0.077*
C16	0.7368 (5)	0.5021 (3)	0.7369 (2)	0.0953 (12)
H16A	0.7898	0.5553	0.7668	0.143*
H16B	0.8014	0.4441	0.7440	0.143*
H16C	0.6300	0.4920	0.7622	0.143*

	U11	U22	U33	U12	U13	U23
Zn1	0.0690 (3)	0.0527 (2)	0.0531 (2)	0.000	−0.00324 (18)	0.000
N1	0.089 (3)	0.078 (2)	0.0592 (18)	0.000	−0.0136 (17)	0.000
C1	0.066 (2)	0.0520 (18)	0.064 (2)	0.000	−0.0087 (16)	0.000
S1	0.1032 (9)	0.0745 (7)	0.0574 (5)	0.000	−0.0054 (5)	0.000
N2	0.082 (3)	0.063 (2)	0.092 (2)	0.000	0.019 (2)	0.000
C2	0.076 (3)	0.0442 (17)	0.078 (2)	0.000	−0.001 (2)	0.000
S2	0.0739 (8)	0.1173 (12)	0.1150 (12)	0.000	0.0199 (7)	0.000
N11	0.0666 (12)	0.0479 (10)	0.0501 (10)	−0.0036 (9)	−0.0028 (8)	0.0000 (8)
C11	0.0740 (16)	0.0564 (14)	0.0519 (12)	−0.0030 (13)	−0.0015 (11)	0.0003 (10)
C12	0.0725 (17)	0.0607 (14)	0.0655 (14)	−0.0130 (14)	−0.0139 (13)	0.0114 (12)
C13	0.0741 (19)	0.0554 (14)	0.092 (2)	0.0031 (14)	−0.0095 (16)	0.0072 (14)
C14	0.090 (2)	0.0624 (16)	0.075 (2)	0.0102 (15)	0.0062 (15)	−0.0107 (13)
C15	0.0795 (18)	0.0575 (14)	0.0557 (13)	−0.0010 (13)	0.0019 (12)	−0.0029 (11)
C16	0.113 (3)	0.099 (3)	0.074 (2)	−0.004 (2)	−0.020 (2)	0.0275 (17)

Zn1—N1	1.928 (4)	C11—H11	0.9300
Zn1—N2	1.942 (4)	C12—C13	1.377 (5)
Zn1—N11i	2.026 (2)	C12—C16	1.505 (4)
Zn1—N11	2.026 (2)	C13—C14	1.374 (4)
N1—C1	1.158 (5)	C13—H13	0.9300
C1—S1	1.611 (4)	C14—C15	1.371 (4)
N2—C2	1.145 (5)	C14—H14	0.9300
C2—S2	1.619 (5)	C15—H15	0.9300
N11—C15	1.338 (3)	C16—H16A	0.9600
N11—C11	1.338 (3)	C16—H16B	0.9600
C11—C12	1.377 (4)	C16—H16C	0.9600
N1—Zn1—N2	119.51 (18)	C13—C12—C16	122.6 (3)
N1—Zn1—N11i	108.39 (9)	C11—C12—C16	120.4 (3)
N2—Zn1—N11i	106.32 (9)	C14—C13—C12	120.2 (3)
N1—Zn1—N11	108.39 (8)	C14—C13—H13	119.9
N2—Zn1—N11	106.32 (9)	C12—C13—H13	119.9
N11i—Zn1—N11	107.34 (12)	C15—C14—C13	118.9 (3)
C1—N1—Zn1	173.6 (4)	C15—C14—H14	120.5
N1—C1—S1	179.7 (4)	C13—C14—H14	120.5
C2—N2—Zn1	174.5 (4)	N11—C15—C14	122.0 (3)
N2—C2—S2	179.0 (4)	N11—C15—H15	119.0
C15—N11—C11	118.1 (2)	C14—C15—H15	119.0
C15—N11—Zn1	120.90 (17)	C12—C16—H16A	109.5
C11—N11—Zn1	120.99 (17)	C12—C16—H16B	109.5
N11—C11—C12	123.6 (3)	H16A—C16—H16B	109.5
N11—C11—H11	118.2	C12—C16—H16C	109.5
C12—C11—H11	118.2	H16A—C16—H16C	109.5
C13—C12—C11	117.0 (3)	H16B—C16—H16C	109.5

Zn1—N1	1.928 (4)
Zn1—N2	1.942 (4)
Zn1—N11	2.026 (2)

N1—Zn1—N2	119.51 (18)
N1—Zn1—N11	108.39 (8)
N2—Zn1—N11	106.32 (9)
N11i—Zn1—N11	107.34 (12)

Symmetry code: (i) .