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

In the crystal structure of the title compound, {(C(12)H(14)N(2))[Fe(NCS)(4)]}(n), the iron(II) cation is coordinated by four N-bonded and two S-bonded thio-cyanate anions in a distorted octa-hedral coordination mode. The asymmetric unit consists of half an iron(II) cation and half a protonated (E)-4,4'-(ethane-1,2-di-yl)dipyridinium dication, each located on a centre of inversion. In addition, there are two thio-cyanate anions in general positions. The crystal structure consists of Fe-(NCS)(2)-Fe chains in which each iron(II) cation is additionally coordinated by two terminal N-bonded thio-cyanate anions. Non-coordinating dipyridinium dications are present between the thiocyanatoferrate(II) chains and are connected to the anions via N-H⋯N and N-H⋯S hydrogen-bond interactions.

Related literature

For coordination polymers based on transition metal thio- and seleno­cyanates, see: Wöhlert et al. (2011 ▶); Boeckmann et al. (2010 ▶). For a similar structure, see: Wöhlert et al. (2010 ▶).

Experimental

Crystal data

(C12H14N2)[Fe(NCS)4]

M = 474.42

Triclinic,

a = 5.6818 (3) Å

b = 9.0957 (6) Å

c = 10.9259 (7) Å

α = 105.586 (5)°

β = 103.633 (5)°

γ = 101.383 (5)°

V = 507.65 (5) Å3

Z = 1

Mo Kα radiation

μ = 1.17 mm−1

T = 293 K

0.19 × 0.15 × 0.09 mm

Data collection

Stoe IPDS-2 diffractometer

Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008) ▶ T min = 0.806, T max = 0.899

7638 measured reflections

2101 independent reflections

1838 reflections with I > 2σ(I)

R int = 0.030

Refinement

R[F 2 > 2σ(F 2)] = 0.026

wR(F 2) = 0.063

S = 1.03

2101 reflections

124 parameters

H-atom parameters constrained

Δρmax = 0.26 e Å−3

Δρmin = −0.40 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 datablock(s) I, global. DOI: 10.1107/S1600536811039924/bt5657sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811039924/bt5657Isup2.hkl

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

(C12H14N2)[Fe(NCS)4]	Z = 1
Mr = 474.42	F(000) = 242
Triclinic, P1	Dx = 1.552 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 5.6818 (3) Å	Cell parameters from 7638 reflections
b = 9.0957 (6) Å	θ = 2.0–26.5°
c = 10.9259 (7) Å	µ = 1.17 mm−1
α = 105.586 (5)°	T = 293 K
β = 103.633 (5)°	Block, red
γ = 101.383 (5)°	0.19 × 0.15 × 0.09 mm
V = 507.65 (5) Å3

Stoe IPDS-2 diffractometer	2101 independent reflections
Radiation source: fine-focus sealed tube	1838 reflections with I > 2σ(I)
graphite	Rint = 0.030
ω scans	θmax = 26.5°, θmin = 2.0°
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008)	h = −7→6
Tmin = 0.806, Tmax = 0.899	k = −11→11
7638 measured reflections	l = −13→13

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)] = 0.026	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.063	H-atom parameters constrained
S = 1.03	w = 1/[σ2(Fo2) + (0.0393P)2 + 0.0464P] where P = (Fo2 + 2Fc2)/3
2101 reflections	(Δ/σ)max < 0.001
124 parameters	Δρmax = 0.26 e Å−3
0 restraints	Δρmin = −0.40 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	0.5000	0.5000	0.5000	0.02833 (10)
N1	0.4723 (3)	0.45516 (18)	0.29744 (15)	0.0398 (3)
C1	0.5464 (3)	0.40682 (18)	0.20845 (16)	0.0311 (3)
S1	0.64953 (10)	0.33771 (7)	0.08533 (5)	0.04980 (14)
N2	0.2339 (3)	0.63622 (17)	0.48892 (15)	0.0356 (3)
C2	0.0753 (3)	0.69028 (18)	0.51257 (15)	0.0283 (3)
S2	−0.14718 (8)	0.76903 (5)	0.54918 (5)	0.03592 (12)
N10	0.4056 (3)	0.77059 (17)	0.27628 (15)	0.0384 (3)
H10A	0.4891	0.7200	0.3178	0.046*
C10	0.5213 (3)	0.9178 (2)	0.28629 (19)	0.0413 (4)
H10	0.6894	0.9642	0.3374	0.050*
C11	0.3919 (4)	1.0005 (2)	0.22104 (18)	0.0399 (4)
H11	0.4724	1.1029	0.2273	0.048*
C12	0.1399 (3)	0.9314 (2)	0.14537 (16)	0.0333 (4)
C13	0.0289 (3)	0.7782 (2)	0.13838 (18)	0.0390 (4)
H13	−0.1393	0.7289	0.0886	0.047*
C14	0.1652 (4)	0.6990 (2)	0.20418 (19)	0.0410 (4)
H14	0.0905	0.5958	0.1986	0.049*
C15	−0.0056 (4)	1.0190 (2)	0.07142 (17)	0.0416 (4)
H15A	0.0637	1.1324	0.1177	0.050*
H15B	−0.1800	0.9896	0.0701	0.050*

	U11	U22	U33	U12	U13	U23
Fe1	0.02747 (17)	0.03565 (18)	0.03103 (17)	0.01680 (13)	0.01363 (13)	0.01564 (13)
N1	0.0459 (9)	0.0434 (8)	0.0355 (8)	0.0179 (7)	0.0150 (7)	0.0153 (6)
C1	0.0323 (8)	0.0272 (7)	0.0324 (8)	0.0078 (6)	0.0059 (7)	0.0116 (6)
S1	0.0492 (3)	0.0540 (3)	0.0424 (3)	0.0118 (2)	0.0221 (2)	0.0048 (2)
N2	0.0292 (7)	0.0391 (7)	0.0465 (8)	0.0149 (6)	0.0158 (6)	0.0192 (6)
C2	0.0246 (7)	0.0288 (7)	0.0327 (8)	0.0073 (6)	0.0078 (6)	0.0130 (6)
S2	0.0281 (2)	0.0341 (2)	0.0472 (2)	0.01455 (16)	0.01351 (18)	0.01003 (18)
N10	0.0410 (8)	0.0391 (8)	0.0416 (8)	0.0172 (6)	0.0088 (7)	0.0226 (6)
C10	0.0339 (9)	0.0418 (9)	0.0442 (10)	0.0083 (7)	0.0028 (8)	0.0173 (8)
C11	0.0460 (10)	0.0306 (8)	0.0422 (9)	0.0093 (7)	0.0082 (8)	0.0161 (7)
C12	0.0414 (9)	0.0376 (8)	0.0270 (7)	0.0192 (7)	0.0115 (7)	0.0135 (7)
C13	0.0336 (9)	0.0424 (9)	0.0391 (9)	0.0082 (7)	0.0061 (7)	0.0165 (8)
C14	0.0449 (10)	0.0343 (9)	0.0450 (10)	0.0072 (7)	0.0115 (8)	0.0198 (8)
C15	0.0517 (11)	0.0469 (10)	0.0369 (9)	0.0292 (9)	0.0128 (8)	0.0204 (8)

Fe1—N1i	2.1011 (15)	N10—H10A	0.8600
Fe1—N1	2.1011 (15)	C10—C11	1.369 (2)
Fe1—N2i	2.1376 (14)	C10—H10	0.9300
Fe1—N2	2.1376 (14)	C11—C12	1.391 (3)
Fe1—S2ii	2.6729 (5)	C11—H11	0.9300
Fe1—S2iii	2.6729 (5)	C12—C13	1.385 (2)
N1—C1	1.163 (2)	C12—C15	1.504 (2)
C1—S1	1.6157 (18)	C13—C14	1.368 (3)
N2—C2	1.156 (2)	C13—H13	0.9300
C2—S2	1.6472 (16)	C14—H14	0.9300
S2—Fe1iv	2.6729 (5)	C15—C15v	1.525 (4)
N10—C14	1.333 (2)	C15—H15A	0.9700
N10—C10	1.333 (2)	C15—H15B	0.9700
N1i—Fe1—N1	180.000 (1)	C10—N10—H10A	118.8
N1i—Fe1—N2i	91.94 (6)	N10—C10—C11	119.77 (16)
N1—Fe1—N2i	88.06 (6)	N10—C10—H10	120.1
N1i—Fe1—N2	88.06 (6)	C11—C10—H10	120.1
N1—Fe1—N2	91.94 (6)	C10—C11—C12	120.07 (16)
N2i—Fe1—N2	180.000 (1)	C10—C11—H11	120.0
N1i—Fe1—S2ii	86.79 (4)	C12—C11—H11	120.0
N1—Fe1—S2ii	93.21 (4)	C13—C12—C11	117.78 (15)
N2i—Fe1—S2ii	86.73 (4)	C13—C12—C15	121.12 (16)
N2—Fe1—S2ii	93.27 (4)	C11—C12—C15	121.09 (16)
N1i—Fe1—S2iii	93.21 (4)	C14—C13—C12	120.42 (16)
N1—Fe1—S2iii	86.79 (4)	C14—C13—H13	119.8
N2i—Fe1—S2iii	93.27 (4)	C12—C13—H13	119.8
N2—Fe1—S2iii	86.73 (4)	N10—C14—C13	119.63 (16)
S2ii—Fe1—S2iii	180.000 (13)	N10—C14—H14	120.2
C1—N1—Fe1	149.29 (13)	C13—C14—H14	120.2
N1—C1—S1	179.28 (15)	C12—C15—C15v	111.35 (18)
C2—N2—Fe1	158.76 (13)	C12—C15—H15A	109.4
N2—C2—S2	178.92 (16)	C15v—C15—H15A	109.4
C2—S2—Fe1iv	98.29 (6)	C12—C15—H15B	109.4
C14—N10—C10	122.34 (15)	C15v—C15—H15B	109.4
C14—N10—H10A	118.8	H15A—C15—H15B	108.0

D—H···A	D—H	H···A	D···A	D—H···A
N10—H10A···N1	0.86	2.34	3.029 (2)	137.
N10—H10A···S2iii	0.86	2.73	3.4369 (15)	141.

Fe1—N1	2.1011 (15)
Fe1—N2	2.1376 (14)
Fe1—S2i	2.6729 (5)

N1ii—Fe1—N1	180
N1ii—Fe1—N2	88.06 (6)
N1—Fe1—N2	91.94 (6)
N2ii—Fe1—S2iii	86.73 (4)
N1—Fe1—S2i	86.79 (4)

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

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N10—H10A⋯N1	0.86	2.34	3.029 (2)	137
N10—H10A⋯S2i	0.86	2.73	3.4369 (15)	141

Symmetry code: (i) .