catena-Poly[[bis­(pyridine-κN)nickel(II)]-di-μ-thio­cyanato-κ2N:S;κ2S:N]

Neumann, T.; Jess, I.; Näther, C.

doi:10.1107/S1600536814009611

metal-organic compounds

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Volume 70| Part 6| June 2014| Page m196

doi:10.1107/S1600536814009611

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catena-Poly[[bis(pyridine-κN)nickel(II)]-di-μ-thiocyanato-κ²N:S;κ²S:N]

Tristan Neumann,^a ^* Inke Jess ^a and Christian Näther ^a

^aInstitut für Anorganische Chemie, Christian-Albrechts-Universität Kiel, Max-Eyth-Strasse 2, 24118 Kiel, Germany
^*Correspondence e-mail: t.neumann@ac.uni-kiel.de

(Received 10 April 2014; accepted 28 April 2014; online 3 May 2014)

In the title compound, [Ni(NCS)₂(C₅H₅N)₂]_n, the Ni²⁺ cation is coordinated by four thiocyanate anions (μ-1,3) and two pyridine ligands within a slightly distorted octahedral configuration. The Ni—N bond lengths to the pyridine rings are 2.1189 (17) and 2.1241 (17) Å, whereas those to the thiocyanate anions are 2.0299 (18) and 2.0359 Å. The Ni—S bond lengths are 2.5357 (6) and 2.5568 (6) Å. The Ni²⁺ cations are linked by N:S-bridging thiocyanate ligands into chains extending along [010]. The Ni⋯Ni distance within the chains is 5.5820 (5) Å. The asymmetric unit contains two Ni²⁺ cations of which one is located on a centre of inversion, whereas the second is located on a general position.

CCDC reference: 1000026

Related literature

For isotypic structures, see: Boeckmann & Näther (2010 , 2012 ); Chen et al. (2005 ). For a previous structure report of the title compound, see Reller & Oswald (1986 ).

Experimental

Crystal data

[Ni(NCS)₂(C₅H₅N)₂]
M_r = 333.07
Triclinic, $[P \overline 1]$
a = 8.4913 (5) Å
b = 8.6808 (5) Å
c = 15.3608 (9) Å
α = 92.675 (5)°
β = 96.460 (4)°
γ = 114.753 (4)°
V = 1016.17 (10) Å³
Z = 3
Mo Kα radiation
μ = 1.73 mm⁻¹
T = 200 K
0.17 × 0.13 × 0.08 mm

Data collection

Stoe IPDS-1 diffractometer
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008 ) T_min = 0.594, T_max = 0.775
15116 measured reflections
4557 independent reflections
3361 reflections with I > 2σ(I)
R_int = 0.038

Refinement

R[F² > 2σ(F²)] = 0.035
wR(F²) = 0.093
S = 0.98
4557 reflections
259 parameters
H-atom parameters constrained
Δρ_max = 0.59 e Å⁻³
Δρ_min = −0.61 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, 2012 ); software used to prepare material for publication: publCIF (Westrip, 2010 ).

Supporting information

CCDC reference: 1000026

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536814009611/fk2081sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536814009611/fk2081Isup2.hkl

checkCIF report

Comment top

Recently, we reported on the synthesis, crystal structures and the magnetic properties of coordination polymers of composition [M(NCS)₂(pyridine)₂]_n with M = Mn, Fe, Ni, Co (Boeckmann & Näther, 2010, 2012). The Mn compound is an antiferromagnet, the Fe and Ni compounds show a metamagnetic transition whereas the Co compound shows a slow relaxation of the magnetization. The crystal structures of the compounds with Mn, Fe and Co were determined by single crystal x-ray diffraction, whereas for [Ni(NCS)₂(pyridine)₂]_n no single crystals were available at that time. However, the structure of the Ni compound was already reported by Reller & Oswald (1986). They found a monoclinic unit cell in which the pyridine rings are completely disordered. Weissenberg photographs gave hint for super structure reflections leading to a triclinic unit cell that is similar to that of the title compound. However, in that paper the monoclinic average structure was presented. Later we re-investigated the Ni compound in a different context and we accidentally obtained crystals suitable for single crystal x-ray analysis. Therefore, we have determined this structure in the correct unit cell. The isotypic structure of [Cu(NCS)₂(pyridine)₂]_n was already reported by Chen et al. (2005).

The asymetric unit of the title compound, [Ni(NCS)₂(pyridine)₂]_n, contains two crystallographically independent Nickel(II)-cations, of which one (Ni2) is located on general position whereas the second one (Ni1) is located on a crystallographic inversion centre. In the crystal structure each Ni(II) cation is octahedrally coordinated by two N- and two S-atoms from the thiocyanato anions and by two N-atoms from the pyridine ligands. The Ni cations are linked by N,S bridging thiocyanato anions into chains that are elongated along the crystallographic b-axis (Fig. 2).

Related literature top

For isotypic structures, see: Boeckmann & Näther (2010, 2012); Chen et al. (2005). For a previous structure determination, see Reller & Oswald (1986).

Experimental top

NiSO₄.6H₂O was obtained from Merck, Pyridine was obtained from Riedel-de Haen and Ba(NCS)₂ was obtained from Alfa Aesar. Ni(NCS)₂ was prepared by stirring Ba(NCS)₂*3H₂O (17.5 g, 56.9 mmol) and NiSO₄*6 H₂O (15.0 g, 57 mmol) in water (500 mL) for two hours. The white residue of BaSO₄ was filtered off and the solution was evaporated using a rotary evaporator. The homogeneity of the product was investigated by X-ray powder diffraction and elemental analysis. The title compound was prepared by the reaction of 9.1 mg Ni(NCS)₂ (0.05 mmol) and 2.02 µL Pyridin (0.025 mmol) in 2.0 mL EtOH which was overlayed by 2.0 mL Hexan in a sealed 10 mL glass-vessel at 75°C. After 2 days the solution was slowly cooled down and green blocks of the title compund start to grow.

Computing details top

Data collection: X-AREA (Stoe & Cie, 2008); cell refinement: X-AREA (Stoe & Cie, 2008); data reduction: X-AREA (Stoe & Cie, 2008); 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, 2012); software used to prepare material for publication: publCIF (Westrip, 2010).

Figures top

	Fig. 1. : Molecular structure of the title compound. Anisotropic displacement ellipsoids drawn at the 50% probability level. Symmetry code: i = -x , -y, -z, ii = -x+1, -y+1, -z+1.
	Fig. 2. : Crystal structure of the title compound viewed along the crystallographic b-axis.

catena-Poly[[bis(pyridine-κN)nickel(II)]-di-µ-thiocyanato-κ²N:S;κ²S:N] top

Crystal data top

[Ni(NCS)₂(C₅H₅N)₂]	Z = 3
M_r = 333.07	F(000) = 510
Triclinic, P1	D_x = 1.633 Mg m⁻³
a = 8.4913 (5) Å	Mo Kα radiation, λ = 0.71073 Å
b = 8.6808 (5) Å	Cell parameters from 15654 reflections
c = 15.3608 (9) Å	θ = 2.6–27.8°
α = 92.675 (5)°	µ = 1.73 mm⁻¹
β = 96.460 (4)°	T = 200 K
γ = 114.753 (4)°	Block, green
V = 1016.17 (10) Å³	0.17 × 0.13 × 0.08 mm

Data collection top

Stoe IPDS-1 diffractometer	4557 independent reflections
Radiation source: fine-focus sealed tube	3361 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.038
ω scans	θ_max = 27.3°, θ_min = 1.3°
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008)	h = −10→10
T_min = 0.594, T_max = 0.775	k = −11→11
15116 measured reflections	l = −19→19

Refinement top

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)] = 0.035	Hydrogen site location: difference Fourier map
wR(F²) = 0.093	H-atom parameters constrained
S = 0.98	w = 1/[σ²(F_o²) + (0.0561P)²] where P = (F_o² + 2F_c²)/3
4557 reflections	(Δ/σ)_max = 0.001
259 parameters	Δρ_max = 0.59 e Å⁻³
0 restraints	Δρ_min = −0.61 e Å⁻³

Crystal data top

[Ni(NCS)₂(C₅H₅N)₂]	γ = 114.753 (4)°
M_r = 333.07	V = 1016.17 (10) Å³
Triclinic, P1	Z = 3
a = 8.4913 (5) Å	Mo Kα radiation
b = 8.6808 (5) Å	µ = 1.73 mm⁻¹
c = 15.3608 (9) Å	T = 200 K
α = 92.675 (5)°	0.17 × 0.13 × 0.08 mm
β = 96.460 (4)°

Data collection top

Stoe IPDS-1 diffractometer	4557 independent reflections
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008)	3361 reflections with I > 2σ(I)
T_min = 0.594, T_max = 0.775	R_int = 0.038
15116 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.035	0 restraints
wR(F²) = 0.093	H-atom parameters constrained
S = 0.98	Δρ_max = 0.59 e Å⁻³
4557 reflections	Δρ_min = −0.61 e Å⁻³
259 parameters

Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ni1	0.0000	0.0000	0.0000	0.02953 (11)
Ni2	0.32606 (3)	0.32286 (3)	0.336439 (15)	0.02901 (10)
N1	0.0934 (2)	−0.0319 (2)	0.12221 (11)	0.0341 (4)
C1	0.1736 (3)	−0.0104 (2)	0.19156 (13)	0.0297 (4)
S1	0.28609 (8)	0.02190 (7)	0.29065 (3)	0.03567 (13)
N2	0.1934 (2)	0.3389 (2)	0.22085 (11)	0.0338 (4)
C2	0.1373 (3)	0.3294 (2)	0.14746 (13)	0.0304 (4)
S2	0.05487 (8)	0.30834 (7)	0.04288 (3)	0.03629 (14)
N3	0.4604 (2)	0.3121 (2)	0.45220 (12)	0.0344 (4)
C3	0.5331 (3)	0.3368 (2)	0.52339 (13)	0.0299 (4)
S3	0.63925 (7)	0.37650 (7)	0.62438 (3)	0.03426 (13)
N11	0.2559 (2)	0.0842 (2)	−0.03401 (11)	0.0335 (4)
C11	0.3966 (3)	0.2009 (3)	0.01811 (14)	0.0397 (5)
H11	0.3810	0.2428	0.0717	0.048*
C12	0.5638 (3)	0.2621 (3)	−0.00381 (16)	0.0485 (6)
H12	0.6583	0.3433	0.0343	0.058*
C13	0.5885 (3)	0.2008 (3)	−0.08315 (17)	0.0493 (6)
H13	0.6997	0.2406	−0.0998	0.059*
C14	0.4458 (3)	0.0800 (3)	−0.13697 (16)	0.0469 (6)
H14	0.4588	0.0361	−0.1907	0.056*
C15	0.2824 (3)	0.0242 (3)	−0.11042 (14)	0.0391 (5)
H15	0.1866	−0.0585	−0.1471	0.047*
N21	0.0930 (2)	0.2202 (2)	0.39438 (11)	0.0331 (4)
C21	−0.0530 (3)	0.0912 (3)	0.35280 (14)	0.0391 (5)
H21	−0.0512	0.0469	0.2968	0.047*
C22	−0.2066 (3)	0.0205 (3)	0.38916 (16)	0.0461 (5)
H22	−0.3056	−0.0687	0.3581	0.055*
C23	−0.2099 (3)	0.0848 (3)	0.47198 (17)	0.0489 (6)
H23	−0.3115	0.0397	0.4979	0.059*
C24	−0.0615 (3)	0.2164 (3)	0.51590 (15)	0.0478 (6)
H24	−0.0607	0.2618	0.5721	0.057*
C25	0.0870 (3)	0.2805 (3)	0.47529 (14)	0.0395 (5)
H25	0.1873	0.3696	0.5055	0.047*
N31	0.5650 (2)	0.4229 (2)	0.28291 (11)	0.0330 (4)
C31	0.6917 (3)	0.3742 (3)	0.30780 (14)	0.0412 (5)
H31	0.6713	0.2933	0.3479	0.049*
C32	0.8516 (3)	0.4379 (3)	0.27708 (16)	0.0475 (6)
H32	0.9365	0.4011	0.2966	0.057*
C33	0.8827 (3)	0.5559 (3)	0.21738 (17)	0.0491 (6)
H33	0.9890	0.6008	0.1955	0.059*
C35	0.5977 (3)	0.5386 (3)	0.22479 (14)	0.0410 (5)
H35	0.5118	0.5750	0.2067	0.049*
C34	0.7535 (3)	0.6065 (3)	0.19054 (16)	0.0489 (6)
H34	0.7707	0.6857	0.1497	0.059*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ni1	0.0282 (2)	0.0340 (2)	0.02409 (19)	0.01121 (16)	0.00356 (14)	0.00216 (14)
Ni2	0.02799 (16)	0.03284 (16)	0.02439 (15)	0.01130 (12)	0.00377 (11)	0.00245 (10)
N1	0.0364 (10)	0.0351 (9)	0.0290 (9)	0.0139 (8)	0.0041 (7)	0.0012 (7)
C1	0.0327 (10)	0.0285 (9)	0.0289 (10)	0.0130 (8)	0.0081 (8)	0.0040 (7)
S1	0.0417 (3)	0.0389 (3)	0.0270 (3)	0.0190 (2)	0.0005 (2)	0.0022 (2)
N2	0.0351 (10)	0.0363 (9)	0.0291 (9)	0.0155 (8)	0.0019 (7)	0.0003 (7)
C2	0.0299 (10)	0.0281 (9)	0.0335 (10)	0.0121 (8)	0.0069 (8)	0.0024 (8)
S2	0.0412 (3)	0.0376 (3)	0.0280 (3)	0.0161 (2)	0.0000 (2)	0.0031 (2)
N3	0.0354 (10)	0.0342 (9)	0.0312 (9)	0.0130 (8)	0.0031 (7)	0.0026 (7)
C3	0.0319 (11)	0.0284 (9)	0.0298 (10)	0.0130 (8)	0.0052 (8)	0.0035 (7)
S3	0.0375 (3)	0.0361 (3)	0.0279 (3)	0.0157 (2)	0.0000 (2)	0.0020 (2)
N11	0.0312 (9)	0.0380 (9)	0.0310 (8)	0.0141 (8)	0.0064 (7)	0.0046 (7)
C11	0.0334 (12)	0.0433 (12)	0.0375 (11)	0.0125 (10)	0.0034 (9)	0.0003 (9)
C12	0.0305 (12)	0.0519 (14)	0.0548 (14)	0.0104 (11)	0.0040 (10)	0.0021 (11)
C13	0.0365 (13)	0.0537 (14)	0.0626 (15)	0.0208 (11)	0.0173 (12)	0.0125 (12)
C14	0.0470 (14)	0.0543 (14)	0.0469 (13)	0.0261 (12)	0.0181 (11)	0.0064 (11)
C15	0.0390 (12)	0.0430 (12)	0.0353 (11)	0.0175 (10)	0.0068 (9)	0.0025 (9)
N21	0.0308 (9)	0.0355 (9)	0.0318 (9)	0.0125 (7)	0.0058 (7)	0.0045 (7)
C21	0.0353 (11)	0.0389 (11)	0.0386 (11)	0.0120 (10)	0.0042 (9)	0.0026 (9)
C22	0.0328 (12)	0.0429 (12)	0.0548 (14)	0.0083 (10)	0.0068 (10)	0.0083 (10)
C23	0.0438 (14)	0.0505 (14)	0.0571 (15)	0.0194 (12)	0.0241 (12)	0.0182 (11)
C24	0.0514 (15)	0.0524 (14)	0.0421 (12)	0.0213 (12)	0.0196 (11)	0.0072 (10)
C25	0.0387 (12)	0.0429 (12)	0.0340 (11)	0.0137 (10)	0.0093 (9)	0.0017 (9)
N31	0.0298 (9)	0.0375 (9)	0.0322 (8)	0.0139 (8)	0.0068 (7)	0.0062 (7)
C31	0.0393 (12)	0.0477 (12)	0.0433 (12)	0.0236 (10)	0.0087 (10)	0.0132 (10)
C32	0.0366 (13)	0.0531 (14)	0.0594 (15)	0.0234 (11)	0.0128 (11)	0.0121 (11)
C33	0.0410 (14)	0.0484 (13)	0.0600 (15)	0.0173 (11)	0.0206 (12)	0.0103 (11)
C35	0.0398 (12)	0.0429 (12)	0.0431 (12)	0.0185 (10)	0.0100 (10)	0.0135 (10)
C34	0.0500 (15)	0.0476 (13)	0.0556 (14)	0.0220 (12)	0.0213 (12)	0.0214 (11)

Geometric parameters (Å, º) top

Ni1—N1	2.0317 (17)	C13—H13	0.9300
Ni1—N1ⁱ	2.0317 (17)	C14—C15	1.382 (3)
Ni1—N11ⁱ	2.1189 (17)	C14—H14	0.9300
Ni1—N11	2.1189 (17)	C15—H15	0.9300
Ni1—S2ⁱ	2.5568 (6)	N21—C21	1.339 (3)
Ni1—S2	2.5568 (6)	N21—C25	1.341 (3)
Ni2—N3	2.0299 (18)	C21—C22	1.383 (3)
Ni2—N2	2.0359 (18)	C21—H21	0.9300
Ni2—N21	2.1203 (17)	C22—C23	1.373 (3)
Ni2—N31	2.1241 (17)	C22—H22	0.9300
Ni2—S3ⁱⁱ	2.5357 (6)	C23—C24	1.371 (4)
Ni2—S1	2.5432 (6)	C23—H23	0.9300
N1—C1	1.160 (3)	C24—C25	1.382 (3)
C1—S1	1.648 (2)	C24—H24	0.9300
N2—C2	1.159 (3)	C25—H25	0.9300
C2—S2	1.648 (2)	N31—C31	1.336 (3)
N3—C3	1.157 (3)	N31—C35	1.338 (3)
C3—S3	1.647 (2)	C31—C32	1.382 (3)
S3—Ni2ⁱⁱ	2.5357 (6)	C31—H31	0.9300
N11—C11	1.338 (3)	C32—C33	1.370 (3)
N11—C15	1.342 (3)	C32—H32	0.9300
C11—C12	1.380 (3)	C33—C34	1.373 (3)
C11—H11	0.9300	C33—H33	0.9300
C12—C13	1.379 (3)	C35—C34	1.381 (3)
C12—H12	0.9300	C35—H35	0.9300
C13—C14	1.372 (4)	C34—H34	0.9300

N1—Ni1—N1ⁱ	180.00 (11)	C11—C12—H12	120.6
N1—Ni1—N11ⁱ	90.89 (7)	C14—C13—C12	118.6 (2)
N1ⁱ—Ni1—N11ⁱ	89.11 (7)	C14—C13—H13	120.7
N1—Ni1—N11	89.11 (7)	C12—C13—H13	120.7
N1ⁱ—Ni1—N11	90.89 (7)	C13—C14—C15	119.2 (2)
N11ⁱ—Ni1—N11	180.00 (8)	C13—C14—H14	120.4
N1—Ni1—S2ⁱ	86.10 (5)	C15—C14—H14	120.4
N1ⁱ—Ni1—S2ⁱ	93.90 (5)	N11—C15—C14	122.9 (2)
N11ⁱ—Ni1—S2ⁱ	90.46 (5)	N11—C15—H15	118.6
N11—Ni1—S2ⁱ	89.54 (5)	C14—C15—H15	118.6
N1—Ni1—S2	93.90 (5)	C21—N21—C25	117.13 (18)
N1ⁱ—Ni1—S2	86.10 (5)	C21—N21—Ni2	121.78 (14)
N11ⁱ—Ni1—S2	89.54 (5)	C25—N21—Ni2	121.07 (14)
N11—Ni1—S2	90.46 (5)	N21—C21—C22	123.1 (2)
S2ⁱ—Ni1—S2	180.00 (3)	N21—C21—H21	118.4
N3—Ni2—N2	178.85 (6)	C22—C21—H21	118.4
N3—Ni2—N21	88.45 (7)	C23—C22—C21	118.7 (2)
N2—Ni2—N21	91.90 (7)	C23—C22—H22	120.6
N3—Ni2—N31	89.20 (7)	C21—C22—H22	120.6
N2—Ni2—N31	90.46 (7)	C24—C23—C22	119.1 (2)
N21—Ni2—N31	177.59 (6)	C24—C23—H23	120.5
N3—Ni2—S3ⁱⁱ	94.72 (5)	C22—C23—H23	120.5
N2—Ni2—S3ⁱⁱ	84.17 (5)	C23—C24—C25	118.9 (2)
N21—Ni2—S3ⁱⁱ	90.85 (5)	C23—C24—H24	120.5
N31—Ni2—S3ⁱⁱ	89.89 (5)	C25—C24—H24	120.5
N3—Ni2—S1	87.63 (5)	N21—C25—C24	123.0 (2)
N2—Ni2—S1	93.47 (5)	N21—C25—H25	118.5
N21—Ni2—S1	89.58 (5)	C24—C25—H25	118.5
N31—Ni2—S1	89.77 (5)	C31—N31—C35	116.92 (18)
S3ⁱⁱ—Ni2—S1	177.618 (19)	C31—N31—Ni2	120.73 (13)
C1—N1—Ni1	163.91 (16)	C35—N31—Ni2	122.34 (15)
N1—C1—S1	179.12 (19)	N31—C31—C32	123.4 (2)
C1—S1—Ni2	99.82 (7)	N31—C31—H31	118.3
C2—N2—Ni2	165.01 (16)	C32—C31—H31	118.3
N2—C2—S2	177.92 (18)	C33—C32—C31	118.9 (2)
C2—S2—Ni1	99.72 (7)	C33—C32—H32	120.6
C3—N3—Ni2	165.50 (17)	C31—C32—H32	120.6
N3—C3—S3	178.70 (19)	C32—C33—C34	118.5 (2)
C3—S3—Ni2ⁱⁱ	100.49 (7)	C32—C33—H33	120.7
C11—N11—C15	117.22 (19)	C34—C33—H33	120.7
C11—N11—Ni1	122.02 (14)	N31—C35—C34	122.9 (2)
C15—N11—Ni1	120.75 (15)	N31—C35—H35	118.6
N11—C11—C12	123.2 (2)	C34—C35—H35	118.6
N11—C11—H11	118.4	C33—C34—C35	119.4 (2)
C12—C11—H11	118.4	C33—C34—H34	120.3
C13—C12—C11	118.9 (2)	C35—C34—H34	120.3
C13—C12—H12	120.6

Symmetry codes: (i) −x, −y, −z; (ii) −x+1, −y+1, −z+1.

Experimental details

Crystal data
Chemical formula	[Ni(NCS)₂(C₅H₅N)₂]
M_r	333.07
Crystal system, space group	Triclinic, P1
Temperature (K)	200
a, b, c (Å)	8.4913 (5), 8.6808 (5), 15.3608 (9)
α, β, γ (°)	92.675 (5), 96.460 (4), 114.753 (4)
V (Å³)	1016.17 (10)
Z	3
Radiation type	Mo Kα
µ (mm⁻¹)	1.73
Crystal size (mm)	0.17 × 0.13 × 0.08

Data collection
Diffractometer	Stoe IPDS1 diffractometer
Absorption correction	Numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008)
T_min, T_max	0.594, 0.775
No. of measured, independent and observed [I > 2σ(I)] reflections	15116, 4557, 3361
R_int	0.038
(sin θ/λ)_max (Å⁻¹)	0.646

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.035, 0.093, 0.98
No. of reflections	4557
No. of parameters	259
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.59, −0.61

Computer programs: X-AREA (Stoe & Cie, 2008), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2012), publCIF (Westrip, 2010).

Acknowledgements

We gratefully acknowledge financial support by the State of Schleswig-Holstein and the Deutsche Forschungsgemeinschaft (Project 720/3-1). We thank Professor Dr Wolfgang Bensch for access to his experimental facilities.

References

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