(2-{[1-(Pyridin-2-yl)ethyl-idene]amino-meth-yl}pyridine-κN,N',N'')bis-(thio-cyanato-κN)zinc.

The complete mol-ecule of the title mononuclear zinc(II) complex, [Zn(NCS)(2)(C(13)H(13)N(3))], is generated by crystallographic twofold symmetry, with the metal atom lying on the rotation axis. The pendant methyl group of the ligand is statistically disordered over two sites. The Zn(2+) cation is coordinated by the N,N',N''-tridentate Schiff base ligand, and by two thio-cyanate N atoms, forming a distorted ZnN(5) trigonal-bipyramidal geometry.

Related literature

For Schiff-base complexes reported by us, see: Wang & Ye (2011 ▶); Wang (2009 ▶); Wang et al. (2011 ▶). For similar zinc(II) complexes, see: Wang (2010 ▶); Huang (2011 ▶); Ikmal Hisham et al. (2011 ▶); Wang (2011 ▶).

Experimental

Crystal data

[Zn(NCS)2(C13H13N3)]

M = 392.79

Monoclinic,

a = 14.272 (3) Å

b = 8.633 (3) Å

c = 15.338 (3) Å

β = 110.945 (2)°

V = 1764.9 (8) Å3

Z = 4

Mo Kα radiation

μ = 1.63 mm−1

T = 298 K

0.17 × 0.13 × 0.12 mm

Data collection

Bruker SMART CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.769, T max = 0.828

3113 measured reflections

1838 independent reflections

1395 reflections with I > 2σ(I)

R int = 0.023

Refinement

R[F 2 > 2σ(F 2)] = 0.040

wR(F 2) = 0.109

S = 1.07

1838 reflections

111 parameters

H-atom parameters constrained

Δρmax = 0.59 e Å−3

Δρmin = −0.40 e Å−3

Data collection: SMART (Bruker, 1998 ▶); cell refinement: SAINT (Bruker, 1998 ▶); data reduction: SAINT; 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: SHELXTL.

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536811043984/hb6391sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811043984/hb6391Isup2.hkl

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

[Zn(NCS)2(C13H13N3)]	F(000) = 800
Mr = 392.79	Dx = 1.478 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 14.272 (3) Å	Cell parameters from 1062 reflections
b = 8.633 (3) Å	θ = 2.6–24.5°
c = 15.338 (3) Å	µ = 1.63 mm−1
β = 110.945 (2)°	T = 298 K
V = 1764.9 (8) Å3	Block, colorless
Z = 4	0.17 × 0.13 × 0.12 mm

Bruker SMART CCD diffractometer	1838 independent reflections
Radiation source: fine-focus sealed tube	1395 reflections with I > 2σ(I)
graphite	Rint = 0.023
ω scan	θmax = 27.0°, θmin = 2.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −17→13
Tmin = 0.769, Tmax = 0.828	k = −10→7
3113 measured reflections	l = −19→18

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)] = 0.040	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.109	H-atom parameters constrained
S = 1.07	w = 1/[σ2(Fo2) + (0.0552P)2 + 0.5867P] where P = (Fo2 + 2Fc2)/3
1838 reflections	(Δ/σ)max < 0.001
111 parameters	Δρmax = 0.59 e Å−3
0 restraints	Δρmin = −0.40 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	Occ. (<1)
Zn1	0.5000	0.64025 (5)	0.2500	0.0552 (2)
S1	0.28816 (12)	0.97184 (15)	0.33736 (10)	0.1135 (5)
N1	0.42235 (19)	0.5802 (3)	0.10557 (18)	0.0607 (6)
N2	0.5000	0.3998 (4)	0.2500	0.0635 (10)
N3	0.3999 (2)	0.7781 (3)	0.2707 (2)	0.0700 (7)
C1	0.3860 (3)	0.6806 (4)	0.0353 (3)	0.0768 (10)
H1	0.3924	0.7862	0.0481	0.092*
C2	0.3395 (3)	0.6326 (5)	−0.0556 (3)	0.0885 (12)
H2	0.3137	0.7045	−0.1034	0.106*
C3	0.3318 (3)	0.4777 (6)	−0.0745 (3)	0.0943 (13)
H3	0.3019	0.4425	−0.1355	0.113*
C4	0.3682 (3)	0.3755 (5)	−0.0031 (3)	0.0822 (11)
H4	0.3624	0.2695	−0.0147	0.099*
C5	0.4139 (2)	0.4294 (4)	0.0865 (2)	0.0622 (8)
C6	0.4563 (3)	0.3228 (4)	0.1674 (3)	0.0693 (9)	0.50
C7	0.4455 (7)	0.1605 (7)	0.1517 (7)	0.093 (3)	0.50
H7A	0.5040	0.1085	0.1931	0.140*	0.50
H7B	0.4382	0.1386	0.0882	0.140*	0.50
H7C	0.3873	0.1248	0.1631	0.140*	0.50
C6'	0.4563 (3)	0.3228 (4)	0.1674 (3)	0.0693 (9)	0.50
H6'1	0.4030	0.2573	0.1720	0.083*	0.50
H6'2	0.5059	0.2564	0.1566	0.083*	0.50
C8	0.3551 (3)	0.8592 (4)	0.2993 (2)	0.0608 (8)

	U11	U22	U33	U12	U13	U23
Zn1	0.0596 (3)	0.0491 (3)	0.0609 (3)	0.000	0.0265 (2)	0.000
S1	0.1452 (12)	0.1040 (9)	0.1163 (9)	0.0557 (8)	0.0772 (9)	0.0132 (7)
N1	0.0577 (16)	0.0650 (15)	0.0630 (16)	0.0002 (13)	0.0260 (12)	−0.0040 (12)
N2	0.064 (2)	0.054 (2)	0.074 (3)	0.000	0.0264 (19)	0.000
N3	0.0687 (18)	0.0654 (17)	0.0806 (19)	0.0099 (14)	0.0323 (15)	−0.0043 (15)
C1	0.083 (3)	0.076 (2)	0.073 (2)	0.0081 (19)	0.029 (2)	0.0052 (18)
C2	0.088 (3)	0.112 (3)	0.064 (2)	0.011 (2)	0.024 (2)	0.007 (2)
C3	0.092 (3)	0.123 (4)	0.064 (2)	0.008 (3)	0.023 (2)	−0.018 (2)
C4	0.084 (3)	0.084 (3)	0.076 (2)	−0.003 (2)	0.026 (2)	−0.021 (2)
C5	0.0584 (19)	0.0672 (19)	0.065 (2)	−0.0004 (16)	0.0263 (16)	−0.0130 (16)
C6	0.068 (2)	0.063 (2)	0.079 (2)	−0.0014 (16)	0.0287 (18)	−0.0115 (16)
C7	0.115 (7)	0.052 (4)	0.104 (6)	0.001 (4)	0.027 (5)	−0.003 (4)
C6'	0.068 (2)	0.063 (2)	0.079 (2)	−0.0014 (16)	0.0287 (18)	−0.0115 (16)
C8	0.064 (2)	0.0590 (18)	0.0593 (18)	0.0067 (16)	0.0224 (15)	0.0074 (15)

Zn1—N3i	1.970 (3)	C1—H1	0.9300
Zn1—N3	1.970 (3)	C2—C3	1.364 (5)
Zn1—N2	2.076 (4)	C2—H2	0.9300
Zn1—N1i	2.156 (3)	C3—C4	1.356 (6)
Zn1—N1	2.156 (3)	C3—H3	0.9300
S1—C8	1.612 (3)	C4—C5	1.374 (5)
N1—C5	1.330 (4)	C4—H4	0.9300
N1—C1	1.336 (4)	C5—C6	1.489 (5)
N2—C6'i	1.368 (4)	C6—C7	1.421 (7)
N2—C6i	1.368 (4)	C7—H7A	0.9600
N2—C6	1.368 (4)	C7—H7B	0.9600
N3—C8	1.136 (4)	C7—H7C	0.9600
C1—C2	1.376 (5)
N3i—Zn1—N3	105.66 (17)	N1—C1—C2	122.0 (4)
N3i—Zn1—N2	127.17 (9)	N1—C1—H1	119.0
N3—Zn1—N2	127.17 (9)	C2—C1—H1	119.0
N3i—Zn1—N1i	100.08 (11)	C3—C2—C1	118.9 (4)
N3—Zn1—N1i	96.64 (11)	C3—C2—H2	120.5
N2—Zn1—N1i	76.08 (8)	C1—C2—H2	120.5
N3i—Zn1—N1	96.64 (11)	C4—C3—C2	119.2 (4)
N3—Zn1—N1	100.08 (11)	C4—C3—H3	120.4
N2—Zn1—N1	76.08 (8)	C2—C3—H3	120.4
N1i—Zn1—N1	152.16 (16)	C3—C4—C5	119.6 (4)
C5—N1—C1	118.6 (3)	C3—C4—H4	120.2
C5—N1—Zn1	115.8 (2)	C5—C4—H4	120.2
C1—N1—Zn1	125.6 (3)	N1—C5—C4	121.7 (3)
C6'i—N2—C6i	0.0 (3)	N1—C5—C6	116.3 (3)
C6'i—N2—C6	121.8 (4)	C4—C5—C6	122.0 (3)
C6i—N2—C6	121.8 (4)	N2—C6—C7	128.5 (5)
C6'i—N2—Zn1	119.1 (2)	N2—C6—C5	112.8 (3)
C6i—N2—Zn1	119.1 (2)	C7—C6—C5	118.7 (5)
C6—N2—Zn1	119.1 (2)	N3—C8—S1	178.2 (3)
C8—N3—Zn1	167.1 (3)

Zn1—N3	1.970 (3)
Zn1—N2	2.076 (4)
Zn1—N1	2.156 (3)

N1i—Zn1—N1

152.16 (16)

Symmetry code: (i) .