catena-Poly[(E)-4,4'-(ethene-1,2-di-yl)dipyridinium [[bis-(thio-cyanato-κN)ferrate(II)]-di-μ-thio-cyanato-κN:S;κS:N]].

In the title compound, {(C(12)H(12)N(2))[Fe(NCS)(4)]}(n), each Fe(II) cation is coordinated by four N-bonded and two S-bonded thio-cyanate anions in an octa-hedral coordination mode. The asymmetric unit consists of one Fe(II) cation, located on a center of inversion, as well as one protonated (E)-4,4'-(ethene-1,2-di-yl)dipyridinium dication and two thio-cyanate anions in general positions. The crystal structure consists of Fe-(NCS)(2)-Fe chains extending along the a axis, in which two further thio-cyanate anions are only terminally bonded via nitro-gen. Non-coordinating (E)-4,4'-(ethene-1,2-di-yl)dipyrid-inium cations are found between the chains.

Related literature

For general background, see: Wriedt & Näther (2009a ▶,b ▶); Wriedt et al. (2009a ▶,b ▶). For a description of the Cambridge Structural Database, see: Allen (2002 ▶).

Experimental

Crystal data

(C12H12N2)[Fe(NCS)4]

M = 472.41

Monoclinic,

a = 5.7360 (2) Å

b = 11.5093 (4) Å

c = 15.0971 (6) Å

β = 96.562 (3)°

V = 990.14 (6) Å3

Z = 2

Mo Kα radiation

μ = 1.20 mm−1

T = 293 K

0.16 × 0.13 × 0.09 mm

Data collection

Stoe IPDS-2 diffractometer

Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008 ▶) T min = 0.826, T max = 0.895

16607 measured reflections

2379 independent reflections

2173 reflections with I > 2σ(I)

R int = 0.029

Refinement

R[F 2 > 2σ(F 2)] = 0.029

wR(F 2) = 0.068

S = 1.09

2379 reflections

124 parameters

H-atom parameters constrained

Δρmax = 0.57 e Å−3

Δρmin = −0.21 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, 1999 ▶); software used to prepare material for publication: XCIF in SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S160053681003624X/im2228sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S160053681003624X/im2228Isup2.hkl

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

(C12H12N2)[Fe(NCS)4]	F(000) = 480
Mr = 472.41	Dx = 1.585 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 16607 reflections
a = 5.7360 (2) Å	θ = 2–28°
b = 11.5093 (4) Å	µ = 1.20 mm−1
c = 15.0971 (6) Å	T = 293 K
β = 96.562 (3)°	Block, green
V = 990.14 (6) Å3	0.16 × 0.13 × 0.09 mm
Z = 2

Stoe IPDS-2 diffractometer	2379 independent reflections
Radiation source: fine-focus sealed tube	2173 reflections with I > 2σ(I)
graphite	Rint = 0.029
ω scans	θmax = 28.0°, θmin = 2.2°
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008)	h = −7→7
Tmin = 0.826, Tmax = 0.895	k = −15→15
16607 measured reflections	l = −19→19

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)] = 0.029	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.068	H-atom parameters constrained
S = 1.09	w = 1/[σ2(Fo2) + (0.0291P)2 + 0.4228P] where P = (Fo2 + 2Fc2)/3
2379 reflections	(Δ/σ)max = 0.001
124 parameters	Δρmax = 0.57 e Å−3
0 restraints	Δρmin = −0.21 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
Fe1	1.0000	0.0000	0.5000	0.03128 (10)
N2	0.3720 (3)	0.38242 (17)	0.30355 (13)	0.0541 (4)
H2	0.2544	0.3548	0.2697	0.065*
S1	0.26743 (7)	0.16763 (4)	0.57486 (3)	0.03779 (11)
C1	0.5284 (3)	0.12116 (14)	0.55629 (11)	0.0334 (3)
N1	0.7106 (3)	0.08926 (14)	0.54301 (11)	0.0430 (4)
S11	1.12064 (9)	−0.23939 (5)	0.76873 (3)	0.04587 (13)
C11	1.0730 (3)	−0.15568 (16)	0.68107 (12)	0.0371 (4)
N11	1.0414 (3)	−0.09600 (16)	0.61976 (11)	0.0490 (4)
C21	0.6655 (4)	0.52070 (17)	0.32949 (15)	0.0522 (5)
H21	0.7402	0.5868	0.3113	0.063*
C22	0.7421 (3)	0.46922 (17)	0.41067 (13)	0.0425 (4)
C23	0.6230 (4)	0.3727 (2)	0.43548 (15)	0.0571 (6)
H23	0.6699	0.3361	0.4895	0.069*
C24	0.4368 (4)	0.3310 (2)	0.38090 (17)	0.0620 (6)
H24	0.3550	0.2664	0.3979	0.074*
C25	0.4812 (4)	0.47453 (19)	0.27648 (15)	0.0555 (6)
H25	0.4323	0.5077	0.2213	0.067*
C26	0.9479 (4)	0.52118 (18)	0.46271 (14)	0.0494 (5)
H26	1.0085	0.5891	0.4410	0.059*

	U11	U22	U33	U12	U13	U23
Fe1	0.02351 (16)	0.04009 (18)	0.03042 (17)	0.00428 (13)	0.00389 (12)	0.00449 (13)
N2	0.0395 (9)	0.0612 (11)	0.0580 (11)	−0.0001 (8)	−0.0097 (8)	−0.0187 (9)
S1	0.0277 (2)	0.0431 (2)	0.0430 (2)	0.00552 (16)	0.00590 (16)	−0.00552 (18)
C1	0.0305 (8)	0.0355 (8)	0.0338 (8)	−0.0023 (6)	0.0025 (6)	−0.0036 (6)
N1	0.0276 (7)	0.0470 (8)	0.0549 (9)	0.0011 (6)	0.0061 (6)	−0.0103 (7)
S11	0.0449 (3)	0.0521 (3)	0.0399 (2)	0.0004 (2)	0.00183 (19)	0.0133 (2)
C11	0.0297 (8)	0.0441 (9)	0.0372 (9)	−0.0029 (7)	0.0025 (6)	0.0003 (7)
N11	0.0494 (9)	0.0565 (10)	0.0395 (8)	−0.0047 (8)	−0.0020 (7)	0.0121 (7)
C21	0.0602 (13)	0.0386 (10)	0.0549 (12)	−0.0038 (9)	−0.0060 (10)	0.0019 (8)
C22	0.0389 (9)	0.0434 (10)	0.0435 (10)	−0.0004 (7)	−0.0029 (8)	−0.0071 (8)
C23	0.0644 (14)	0.0628 (13)	0.0417 (10)	−0.0140 (11)	−0.0043 (10)	0.0063 (9)
C24	0.0612 (14)	0.0671 (14)	0.0573 (13)	−0.0247 (12)	0.0048 (11)	−0.0017 (11)
C25	0.0639 (14)	0.0466 (11)	0.0510 (12)	0.0118 (10)	−0.0146 (10)	−0.0034 (9)
C26	0.0510 (11)	0.0445 (10)	0.0504 (11)	−0.0050 (8)	−0.0048 (9)	0.0022 (8)

Fe1—N11	2.1090 (16)	C11—N11	1.150 (2)
Fe1—N11i	2.1090 (16)	C21—C25	1.359 (3)
Fe1—N1	2.1165 (15)	C21—C22	1.387 (3)
Fe1—N1i	2.1165 (15)	C21—H21	0.9300
Fe1—S1ii	2.6375 (5)	C22—C23	1.378 (3)
Fe1—S1iii	2.6375 (5)	C22—C26	1.469 (3)
N2—C25	1.320 (3)	C23—C24	1.360 (3)
N2—C24	1.324 (3)	C23—H23	0.9300
N2—H2	0.8600	C24—H24	0.9300
S1—C1	1.6437 (17)	C25—H25	0.9300
S1—Fe1iv	2.6375 (5)	C26—C26v	1.307 (4)
C1—N1	1.147 (2)	C26—H26	0.9300
S11—C11	1.6345 (19)
N11—Fe1—N11i	180.0	N11—C11—S11	179.25 (19)
N11—Fe1—N1	90.39 (7)	C11—N11—Fe1	174.08 (17)
N11i—Fe1—N1	89.61 (7)	C25—C21—C22	120.0 (2)
N11—Fe1—N1i	89.61 (7)	C25—C21—H21	120.0
N11i—Fe1—N1i	90.39 (7)	C22—C21—H21	120.0
N1—Fe1—N1i	180.0 (9)	C23—C22—C21	117.88 (18)
N11—Fe1—S1ii	89.26 (5)	C23—C22—C26	125.17 (19)
N11i—Fe1—S1ii	90.74 (5)	C21—C22—C26	116.93 (19)
N1—Fe1—S1ii	92.77 (4)	C24—C23—C22	120.0 (2)
N1i—Fe1—S1ii	87.23 (4)	C24—C23—H23	120.0
N11—Fe1—S1iii	90.74 (5)	C22—C23—H23	120.0
N11i—Fe1—S1iii	89.26 (5)	N2—C24—C23	119.9 (2)
N1—Fe1—S1iii	87.23 (4)	N2—C24—H24	120.1
N1i—Fe1—S1iii	92.77 (4)	C23—C24—H24	120.1
S1ii—Fe1—S1iii	180.0	N2—C25—C21	119.8 (2)
C25—N2—C24	122.48 (18)	N2—C25—H25	120.1
C25—N2—H2	118.8	C21—C25—H25	120.1
C24—N2—H2	118.8	C26v—C26—C22	124.7 (3)
C1—S1—Fe1iv	100.68 (6)	C26v—C26—H26	117.6
N1—C1—S1	179.60 (19)	C22—C26—H26	117.6
C1—N1—Fe1	166.29 (15)

Fe1—N11	2.1090 (16)
Fe1—N1	2.1165 (15)
Fe1—S1i	2.6375 (5)

N11ii—Fe1—N1	89.61 (7)
N11ii—Fe1—N1ii	90.39 (7)
N11ii—Fe1—S1i	90.74 (5)
N1ii—Fe1—S1i	87.23 (4)
N11ii—Fe1—S1iii	89.26 (5)
N1ii—Fe1—S1iii	92.77 (4)

Symmetry codes: (i) ; (ii); (iii) .