catena-Poly[[trans-bis-(1,3-benzo-thia-zole-κN)manganese(II)]-di-μ-chlorido].

In the title coordination polymer, [MnCl2(C7H5NS)2] n , the Mn(II) ion is located on the inter-section of a twofold rotation axis and a mirror plane and adopts an octa-hedral coordination geometry defined by two mutually trans N atoms from benzo-thia-zole ligands which occupy the axial positions, and four Cl atoms which form the equatorial sites. The Mn(II) ions are connected by two bridging Cl atoms, forming chains parallel to the c axis. The crystal packing can be descibed as alternating layers parallel to (001) featuring π-π stacking inter-actions with a centroid-centroid distance of 3.6029 (15) Å.

Related literature

For applications of benzo­thia­zole and its derivatives, see: Petkova et al. (2000 ▶); Karisson et al. (2003 ▶); Khan et al. (2011 ▶). For related structures see: Bouchareb et al. (2013 ▶); Roh & Jeong (2007 ▶); Popović et al. (2003 ▶); Maniukiewicz (2004 ▶).

Experimental

Crystal data

[MnCl2(C7H5NS)2]

M = 396.22

Tetragonal,

a = 14.761 (6) Å

c = 7.170 (3) Å

V = 1562.3 (14) Å3

Z = 4

Mo Kα radiation

μ = 1.45 mm−1

T = 150 K

0.19 × 0.14 × 0.12 mm

Data collection

Bruker APEXII diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 2002 ▶) T min = 0.674, T max = 0.746

15714 measured reflections

918 independent reflections

685 reflections with I > 2σ(I)

R int = 0.117

Refinement

R[F 2 > 2σ(F 2)] = 0.042

wR(F 2) = 0.092

S = 1.14

918 reflections

64 parameters

H-atom parameters constrained

Δρmax = 0.55 e Å−3

Δρmin = −0.46 e Å−3

Data collection: APEX2 (Bruker, 2011 ▶); cell refinement: SAINT (Bruker, 2011 ▶); data reduction: SAINT; program(s) used to solve structure: SIR2002 (Burla et al., 2005 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012 ▶) and DIAMOND (Brandenburg & Berndt, 2001 ▶); software used to prepare material for publication: WinGX (Farrugia, 2012 ▶).

Crystal structure: contains datablock(s) I. DOI: 10.1107/S1600536814014159/lh5716sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536814014159/lh5716Isup2.hkl

CCDC reference: 1008670

Additional supporting information: crystallographic information; 3D view; checkCIF report

[MnCl2(C7H5NS)2]	Dx = 1.685 Mg m−3
Mr = 396.22	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P42/mbc	Cell parameters from 1270 reflections
Hall symbol: -P 4c 2ab	θ = 3.1–25.2°
a = 14.761 (6) Å	µ = 1.45 mm−1
c = 7.170 (3) Å	T = 150 K
V = 1562.3 (14) Å3	Block, colorless
Z = 4	0.19 × 0.14 × 0.12 mm
F(000) = 796

Bruker APEXII diffractometer	918 independent reflections
Radiation source: sealed tube	685 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.117
φ and ω scans	θmax = 27.0°, θmin = 2.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 2002)	h = −18→18
Tmin = 0.674, Tmax = 0.746	k = −18→18
15714 measured reflections	l = −9→9

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)] = 0.042	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.092	H-atom parameters constrained
S = 1.14	w = 1/[σ2(Fo2) + (0.0376P)2 + 1.2805P] where P = (Fo2 + 2Fc2)/3
918 reflections	(Δ/σ)max = 0.007
64 parameters	Δρmax = 0.55 e Å−3
0 restraints	Δρmin = −0.46 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
C1	0.8908 (3)	0.2962 (3)	1	0.0160 (9)
C2	0.9693 (3)	0.2427 (3)	1	0.0242 (11)
H2	1.0264	0.2692	1	0.029*
C3	0.9597 (3)	0.1501 (3)	1	0.0337 (13)
H3	1.0112	0.1137	1	0.04*
C4	0.8742 (3)	0.1096 (3)	1	0.0423 (16)
H4	0.8697	0.0468	1	0.051*
C5	0.7963 (3)	0.1612 (3)	1	0.0398 (15)
H5	0.7395	0.134	1	0.048*
C6	0.8050 (3)	0.2547 (3)	1	0.0226 (10)
C7	0.8052 (3)	0.4183 (3)	1	0.0225 (11)
H7	0.7909	0.4796	1	0.027*
N1	0.8879 (2)	0.3912 (2)	1	0.0167 (7)
S1	0.72177 (8)	0.33651 (9)	1	0.0284 (3)
Cl1	0.91494 (5)	0.58506 (5)	0.75	0.0163 (2)
Mn1	1	0.5	1	0.0135 (2)

	U11	U22	U33	U12	U13	U23
C1	0.018 (2)	0.012 (2)	0.018 (2)	−0.0047 (18)	0	0
C2	0.014 (2)	0.018 (2)	0.041 (3)	−0.0029 (18)	0	0
C3	0.018 (2)	0.016 (2)	0.067 (4)	0.002 (2)	0	0
C4	0.026 (3)	0.016 (3)	0.084 (5)	−0.004 (2)	0	0
C5	0.020 (3)	0.023 (3)	0.077 (4)	−0.012 (2)	0	0
C6	0.018 (2)	0.020 (2)	0.030 (3)	−0.0039 (19)	0	0
C7	0.019 (2)	0.023 (3)	0.026 (3)	−0.004 (2)	0	0
N1	0.015 (2)	0.016 (2)	0.0192 (18)	−0.0017 (14)	0	0
S1	0.0122 (6)	0.0245 (7)	0.0484 (8)	−0.0023 (5)	0	0
Cl1	0.0161 (3)	0.0161 (3)	0.0167 (5)	0.0030 (4)	0.0004 (4)	0.0004 (4)
Mn1	0.0128 (5)	0.0128 (5)	0.0150 (4)	−0.0003 (3)	0	0

C1—C2	1.402 (6)	C6—S1	1.723 (5)
C1—N1	1.402 (5)	C7—N1	1.284 (6)
C1—C6	1.406 (6)	C7—S1	1.724 (5)
C2—C3	1.374 (6)	C7—H7	0.93
C2—H2	0.93	N1—Mn1	2.307 (4)
C3—C4	1.397 (7)	Cl1—Mn1i	2.5232 (10)
C3—H3	0.93	Cl1—Mn1	2.5232 (10)
C4—C5	1.379 (7)	Mn1—N1ii	2.307 (4)
C4—H4	0.93	Mn1—Cl1iii	2.5232 (10)
C5—C6	1.386 (7)	Mn1—Cl1ii	2.5232 (10)
C5—H5	0.93	Mn1—Cl1iv	2.5232 (10)
C2—C1—N1	126.1 (4)	C7—N1—C1	109.9 (4)
C2—C1—C6	119.9 (4)	C7—N1—Mn1	117.7 (3)
N1—C1—C6	114.1 (4)	C1—N1—Mn1	132.4 (3)
C3—C2—C1	118.4 (4)	C6—S1—C7	88.9 (2)
C3—C2—H2	120.8	Mn1i—Cl1—Mn1	90.54 (4)
C1—C2—H2	120.8	N1ii—Mn1—N1	180
C2—C3—C4	121.2 (5)	N1ii—Mn1—Cl1iii	89.40 (7)
C2—C3—H3	119.4	N1—Mn1—Cl1iii	90.60 (7)
C4—C3—H3	119.4	N1ii—Mn1—Cl1ii	89.40 (7)
C5—C4—C3	121.1 (5)	N1—Mn1—Cl1ii	90.60 (7)
C5—C4—H4	119.4	Cl1iii—Mn1—Cl1ii	90.54 (4)
C3—C4—H4	119.4	N1ii—Mn1—Cl1	90.60 (7)
C4—C5—C6	118.2 (5)	N1—Mn1—Cl1	89.40 (7)
C4—C5—H5	120.9	Cl1iii—Mn1—Cl1	89.46 (4)
C6—C5—H5	120.9	Cl1ii—Mn1—Cl1	180
C5—C6—C1	121.1 (4)	N1ii—Mn1—Cl1iv	90.60 (7)
C5—C6—S1	129.2 (4)	N1—Mn1—Cl1iv	89.40 (7)
C1—C6—S1	109.7 (3)	Cl1iii—Mn1—Cl1iv	180
N1—C7—S1	117.4 (4)	Cl1ii—Mn1—Cl1iv	89.46 (4)
N1—C7—H7	121.3	Cl1—Mn1—Cl1iv	90.54 (4)
S1—C7—H7	121.3
N1—C1—C2—C3	180	C6—C1—N1—Mn1	180
C6—C1—C2—C3	0	C5—C6—S1—C7	180
C1—C2—C3—C4	0	C1—C6—S1—C7	0
C2—C3—C4—C5	0	N1—C7—S1—C6	0
C3—C4—C5—C6	0	C7—N1—Mn1—Cl1iii	−134.72 (2)
C4—C5—C6—C1	0	C1—N1—Mn1—Cl1iii	45.28 (2)
C4—C5—C6—S1	180	C7—N1—Mn1—Cl1ii	134.72 (2)
C2—C1—C6—C5	0	C1—N1—Mn1—Cl1ii	−45.28 (2)
N1—C1—C6—C5	180	C7—N1—Mn1—Cl1	−45.28 (2)
C2—C1—C6—S1	180	C1—N1—Mn1—Cl1	134.72 (2)
N1—C1—C6—S1	0	C7—N1—Mn1—Cl1iv	45.28 (2)
S1—C7—N1—C1	0	C1—N1—Mn1—Cl1iv	−134.72 (2)
S1—C7—N1—Mn1	180	Mn1i—Cl1—Mn1—N1ii	89.39 (7)
C2—C1—N1—C7	180	Mn1i—Cl1—Mn1—N1	−90.61 (7)
C6—C1—N1—C7	0	Mn1i—Cl1—Mn1—Cl1iv	180
C2—C1—N1—Mn1	0