Bis(pyridazine-κN)bis-(seleno-cyanato-κN)zinc.

The asymmetric unit of the title compound, [Zn(NCSe)(2)(C(4)H(4)N(2))(2)], consists of one Zn(II) cation, located on a twofold rotation axis, one seleno-cyanate anion and one pyridazine ligand in general positions. The Zn(II) atom is coordinated by two N-atoms of two pyridazine ligands and two terminal N-bonded seleno-cyanate anions within a slightly distorted tetra-hedral coordination environment. In the crystal, discrete complex mol-ecules are arranged in layers parallel to the ac plane, with Zn(II)⋯Zn(II) distances of 8.0906 (6) Å along the a axis and of 9.0490 (7) or 9.3604 (7) Å along the c axis. The complex mol-ecules are further linked via weak Se⋯Se inter-actions, with Se⋯Se distances of 3.8235 (9) Å.

Related literature

For related structures see: Boeckmann et al. (2011 ▶); Bhosekar et al. (2010 ▶); Wriedt & Näther (2010 ▶); Zhu et al. (2008 ▶).

Experimental

Crystal data

[Zn(NCSe)2(C4H4N2)2]

M = 435.51

Monoclinic,

a = 15.1521 (10) Å

b = 5.6783 (4) Å

c = 17.4855 (13) Å

β = 94.981 (6)°

V = 1498.74 (18) Å3

Z = 4

Mo Kα radiation

μ = 6.49 mm−1

T = 293 K

0.09 × 0.06 × 0.04 mm

Data collection

Stoe IPDS-2 diffractometer

Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008 ▶) T min = 0.373, T max = 0.664

9054 measured reflections

1634 independent reflections

1287 reflections with I > 2σ(I)

R int = 0.028

Refinement

R[F 2 > 2σ(F 2)] = 0.046

wR(F 2) = 0.097

S = 1.13

1634 reflections

87 parameters

H-atom parameters constrained

Δρmax = 0.49 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 datablocks I, global. DOI: 10.1107/S1600536811012621/bt5509sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811012621/bt5509Isup2.hkl

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

[Zn(NCSe)2(C4H4N2)2]	F(000) = 832
Mr = 435.51	Dx = 1.930 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 9054 reflections
a = 15.1521 (10) Å	θ = 2.3–27.0°
b = 5.6783 (4) Å	µ = 6.49 mm−1
c = 17.4855 (13) Å	T = 293 K
β = 94.981 (6)°	Block, colourless
V = 1498.74 (18) Å3	0.09 × 0.06 × 0.04 mm
Z = 4

Stoe IPDS-2 diffractometer	1634 independent reflections
Radiation source: fine-focus sealed tube	1287 reflections with I > 2σ(I)
graphite	Rint = 0.028
ω scans	θmax = 27.0°, θmin = 2.3°
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008)	h = −19→19
Tmin = 0.373, Tmax = 0.664	k = −7→7
9054 measured reflections	l = −22→22

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)] = 0.046	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.097	H-atom parameters constrained
S = 1.13	w = 1/[σ2(Fo2) + (0.0314P)2 + 3.5658P] where P = (Fo2 + 2Fc2)/3
1634 reflections	(Δ/σ)max < 0.001
87 parameters	Δρmax = 0.49 e Å−3
0 restraints	Δρmin = −0.39 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
Zn1	0.5000	0.29445 (12)	0.2500	0.0599 (2)
N1	0.4362 (3)	0.4703 (8)	0.3215 (3)	0.0882 (13)
C1	0.4026 (4)	0.5649 (9)	0.3694 (3)	0.0746 (13)
Se1	0.35126 (4)	0.71204 (11)	0.44311 (3)	0.0895 (2)
N11	0.5806 (2)	0.0691 (6)	0.31236 (18)	0.0529 (7)
N12	0.6478 (3)	−0.0093 (8)	0.2760 (2)	0.0805 (12)
C11	0.6957 (4)	−0.1819 (13)	0.3105 (5)	0.110 (2)
H11	0.7432	−0.2417	0.2863	0.131*
C12	0.6781 (5)	−0.2768 (11)	0.3808 (5)	0.108 (2)
H12	0.7132	−0.3968	0.4033	0.129*
C13	0.6107 (5)	−0.1931 (11)	0.4148 (4)	0.1007 (19)
H13	0.5958	−0.2522	0.4616	0.121*
C14	0.5640 (3)	−0.0171 (9)	0.3784 (3)	0.0747 (13)
H14	0.5169	0.0465	0.4022	0.090*

	U11	U22	U33	U12	U13	U23
Zn1	0.0636 (4)	0.0529 (4)	0.0629 (4)	0.000	0.0043 (3)	0.000
N1	0.092 (3)	0.080 (3)	0.092 (3)	0.027 (2)	0.000 (2)	−0.027 (2)
C1	0.081 (3)	0.061 (3)	0.079 (3)	0.018 (2)	−0.009 (2)	−0.005 (2)
Se1	0.1106 (5)	0.0806 (4)	0.0785 (4)	0.0227 (3)	0.0144 (3)	−0.0112 (3)
N11	0.0485 (17)	0.0543 (19)	0.0559 (18)	0.0004 (14)	0.0047 (14)	−0.0038 (15)
N12	0.059 (2)	0.093 (3)	0.093 (3)	0.011 (2)	0.023 (2)	−0.005 (2)
C11	0.062 (3)	0.110 (5)	0.158 (7)	0.019 (3)	0.016 (4)	−0.023 (5)
C12	0.093 (4)	0.082 (4)	0.140 (6)	0.013 (4)	−0.039 (4)	0.011 (4)
C13	0.125 (5)	0.085 (4)	0.090 (4)	0.016 (4)	−0.005 (4)	0.019 (3)
C14	0.086 (3)	0.073 (3)	0.067 (3)	0.010 (3)	0.017 (2)	0.007 (2)

Zn1—N1	1.925 (4)	N12—C11	1.332 (8)
Zn1—N1i	1.925 (4)	C11—C12	1.389 (11)
Zn1—N11i	2.022 (3)	C11—H11	0.9300
Zn1—N11	2.022 (3)	C12—C13	1.315 (9)
N1—C1	1.150 (6)	C12—H12	0.9300
C1—Se1	1.772 (5)	C13—C14	1.351 (8)
N11—C14	1.299 (5)	C13—H13	0.9300
N11—N12	1.324 (5)	C14—H14	0.9300
N1—Zn1—N1i	117.5 (3)	N12—C11—C12	123.2 (6)
N1—Zn1—N11i	111.40 (17)	N12—C11—H11	118.4
N1i—Zn1—N11i	106.96 (16)	C12—C11—H11	118.4
N1—Zn1—N11	106.96 (16)	C13—C12—C11	118.4 (6)
N1i—Zn1—N11	111.40 (17)	C13—C12—H12	120.8
N11i—Zn1—N11	101.48 (18)	C11—C12—H12	120.8
C1—N1—Zn1	173.8 (4)	C12—C13—C14	116.8 (6)
N1—C1—Se1	179.7 (6)	C12—C13—H13	121.6
C14—N11—N12	121.1 (4)	C14—C13—H13	121.6
C14—N11—Zn1	124.3 (3)	N11—C14—C13	124.3 (5)
N12—N11—Zn1	114.1 (3)	N11—C14—H14	117.8
N11—N12—C11	116.2 (5)	C13—C14—H14	117.8

Zn1—N1	1.925 (4)
Zn1—N11	2.022 (3)

N1—Zn1—N1i	117.5 (3)
N1—Zn1—N11i	111.40 (17)
N1—Zn1—N11	106.96 (16)
N11i—Zn1—N11	101.48 (18)

Symmetry code: (i) .