Bis­(quinoxaline-2,3-di­thiol­ato-S,S')­nickel(II)

The title complex, [Ni(C₈H₄N₂S₂)₂], is a mononuclear nickel(II) complex in which the coordination about the Ni atom to the four S atoms of the two quinoxaline-2,3-di­thiol­ate (qt) ligands is slightly distorted square planar. The molecule has a crystallographic inversion centre.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.009 Å
• R factor = 0.059
• wR factor = 0.163
• Data-to-parameter ratio = 12.0

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



ABSTM_02  Alert C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
          Tmin and Tmax reported:      0.492     0.794
          Tmin' and Tmax expected:      0.652     0.870
          RR' =      0.827
          Please check that your absorption correction is appropriate.

General Notes



ABSTM_02  When printed, the submitted absorption T values will be replaced
          by the scaled T values. Since the ratio of scaled T's is
          identical to the ratio of reported T values, the scaling does
          not imply a change to the absorption corrections used in the
          study.
          Ratio of Tmax expected/reported      1.095
          Tmax scaled      0.870 Tmin scaled      0.539


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 1 Alert Level C = Please check

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Computing details

Data collection: SMART (Siemens, 1994); cell refinement: SMART; data reduction: SAINT (Siemens, 1994); program(s) used to solve structure: SHELXL97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97; molecular graphics: SHELXL97; software used to prepare material for publication: SHELXL97.

Bis(quinoxaline-2,3-dithiolato-S,S')nickel(II)

Crystal data

[Ni(C8H4N2S2)2]	F(000) = 448
Mr = 443.23	Dx = 1.843 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 6.6528 (2) Å	Cell parameters from 1378 reflections
b = 5.7251 (2) Å	θ = 1.9–25.0°
c = 20.9637 (8) Å	µ = 1.75 mm^−1
β = 90.205 (2)°	T = 293 K
V = 798.46 (5) Å^3	Sheet, black
Z = 2	0.24 × 0.18 × 0.08 mm

Data collection

Smart CCD diffractometer	1378 independent reflections
Radiation source: fine-focus sealed tube	1022 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.037
ω scans	θmax = 25.0°, θmin = 1.9°
Absorption correction: empirical (using intensity measurements) SHELXTL (Siemens,1994)	h = −7→4
Tmin = 0.492, Tmax = 0.794	k = −6→3
2114 measured reflections	l = −22→24

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.059	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.163	H-atom parameters constrained
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0965P)^2] where P = (Fo^2 + 2Fc^2)/3
1378 reflections	(Δ/σ)max < 0.001
115 parameters	Δρmax = 0.89 e Å^−3
0 restraints	Δρmin = −0.65 e Å^−3

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ni	0.0000	0.0000	0.0000	0.0283 (4)
S1	−0.2901 (2)	−0.1616 (3)	0.01561 (8)	0.0352 (5)
S2	0.1479 (2)	−0.2482 (3)	0.06394 (7)	0.0360 (5)
N1	−0.3919 (7)	−0.5131 (8)	0.0901 (2)	0.0298 (12)
N2	−0.0027 (7)	−0.5991 (9)	0.1313 (2)	0.0322 (12)
C1	−0.5160 (9)	−0.8393 (10)	0.1510 (3)	0.0336 (15)
H1B	−0.6466	−0.8099	0.1373	0.040*
C2	−0.4769 (9)	−1.0224 (11)	0.1909 (3)	0.0384 (16)
H2B	−0.5815	−1.1180	0.2044	0.046*
C3	−0.2792 (10)	−1.0675 (13)	0.2117 (3)	0.0435 (17)
H3A	−0.2536	−1.1934	0.2386	0.052*
C4	−0.1237 (10)	−0.9254 (11)	0.1923 (3)	0.0404 (16)
H4A	0.0063	−0.9559	0.2064	0.048*
C5	−0.1591 (9)	−0.7358 (11)	0.1516 (3)	0.0306 (14)
C6	−0.3592 (8)	−0.6975 (11)	0.1312 (3)	0.0306 (14)
C7	−0.0413 (8)	−0.4279 (10)	0.0916 (3)	0.0272 (13)
C8	−0.2444 (8)	−0.3820 (10)	0.0682 (2)	0.0262 (13)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni	0.0212 (6)	0.0278 (7)	0.0358 (6)	0.0013 (5)	−0.0015 (4)	0.0003 (5)
S1	0.0235 (8)	0.0366 (10)	0.0453 (9)	0.0014 (7)	−0.0057 (6)	0.0086 (7)
S2	0.0203 (8)	0.0374 (10)	0.0502 (10)	−0.0008 (7)	−0.0034 (6)	0.0081 (8)
N1	0.020 (2)	0.033 (3)	0.037 (3)	0.001 (2)	−0.003 (2)	0.004 (2)
N2	0.019 (2)	0.038 (3)	0.040 (3)	0.002 (2)	−0.004 (2)	0.004 (3)
C1	0.028 (3)	0.040 (4)	0.033 (3)	−0.001 (3)	0.002 (2)	−0.002 (3)
C2	0.032 (4)	0.044 (4)	0.039 (4)	0.003 (3)	0.005 (3)	0.005 (3)
C3	0.035 (4)	0.048 (4)	0.048 (4)	−0.004 (3)	0.000 (3)	0.009 (3)
C4	0.032 (3)	0.043 (4)	0.045 (4)	0.002 (3)	−0.005 (3)	0.009 (3)
C5	0.026 (3)	0.032 (3)	0.033 (3)	0.007 (3)	−0.005 (2)	−0.001 (3)
C6	0.020 (3)	0.040 (4)	0.032 (3)	0.006 (3)	0.000 (2)	−0.007 (3)
C7	0.016 (3)	0.029 (3)	0.037 (3)	0.005 (2)	−0.005 (2)	−0.006 (3)
C8	0.023 (3)	0.028 (3)	0.028 (3)	0.006 (3)	−0.001 (2)	0.001 (3)

Geometric parameters (Å, º)

Ni—S1	2.1664 (15)	N2—C5	1.372 (8)
Ni—S1^i	2.1664 (15)	C1—C2	1.365 (8)
Ni—S2	2.1850 (15)	C1—C6	1.387 (8)
Ni—S2^i	2.1850 (15)	C2—C3	1.408 (9)
S1—C8	1.703 (5)	C3—C4	1.379 (9)
S2—C7	1.727 (6)	C4—C5	1.400 (8)
N1—C8	1.319 (7)	C5—C6	1.414 (8)
N1—C6	1.380 (7)	C7—C8	1.460 (7)
N2—C7	1.311 (7)
S1—Ni—S1^i	180.00 (11)	C3—C4—C5	120.8 (6)
S1—Ni—S2	91.67 (5)	N2—C5—C4	120.4 (5)
S1^i—Ni—S2	88.33 (5)	N2—C5—C6	122.1 (5)
S1—Ni—S2^i	88.33 (5)	C4—C5—C6	117.5 (6)
S1^i—Ni—S2^i	91.67 (5)	N1—C6—C1	121.2 (5)
S2—Ni—S2^i	180.00 (7)	N1—C6—C5	117.0 (5)
C8—S1—Ni	104.90 (19)	C1—C6—C5	121.8 (6)
C7—S2—Ni	105.43 (19)	N2—C7—C8	121.8 (5)
C8—N1—C6	122.5 (5)	N2—C7—S2	121.1 (4)
C7—N2—C5	118.5 (5)	C8—C7—S2	117.1 (4)
C2—C1—C6	119.4 (6)	N1—C8—C7	118.1 (5)
C1—C2—C3	120.4 (6)	N1—C8—S1	121.0 (4)
C4—C3—C2	120.1 (6)	C7—C8—S1	120.9 (4)

Symmetry code: (i) −x, −y, −z.