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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801007152/wn6018sup1.cif
Contains datablocks I, Ni(qt)2

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801007152/wn6018Isup2.hkl
Contains datablock I

CCDC reference: 170272

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


Yellow Alert 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

Computing details top

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) top
Crystal data top
[Ni(C8H4N2S2)2]F(000) = 448
Mr = 443.23Dx = 1.843 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 6.6528 (2) ÅCell parameters from 1378 reflections
b = 5.7251 (2) Åθ = 1.9–25.0°
c = 20.9637 (8) ŵ = 1.75 mm1
β = 90.205 (2)°T = 293 K
V = 798.46 (5) Å3Sheet, black
Z = 20.24 × 0.18 × 0.08 mm
Data collection top
Smart CCD
diffractometer
1378 independent reflections
Radiation source: fine-focus sealed tube1022 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.037
ω scansθmax = 25.0°, θmin = 1.9°
Absorption correction: empirical (using intensity measurements)
SHELXTL (Siemens,1994)
h = 74
Tmin = 0.492, Tmax = 0.794k = 63
2114 measured reflectionsl = 2224
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.059Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.163H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0965P)2]
where P = (Fo2 + 2Fc2)/3
1378 reflections(Δ/σ)max < 0.001
115 parametersΔρmax = 0.89 e Å3
0 restraintsΔρmin = 0.65 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Ni0.00000.00000.00000.0283 (4)
S10.2901 (2)0.1616 (3)0.01561 (8)0.0352 (5)
S20.1479 (2)0.2482 (3)0.06394 (7)0.0360 (5)
N10.3919 (7)0.5131 (8)0.0901 (2)0.0298 (12)
N20.0027 (7)0.5991 (9)0.1313 (2)0.0322 (12)
C10.5160 (9)0.8393 (10)0.1510 (3)0.0336 (15)
H1B0.64660.80990.13730.040*
C20.4769 (9)1.0224 (11)0.1909 (3)0.0384 (16)
H2B0.58151.11800.20440.046*
C30.2792 (10)1.0675 (13)0.2117 (3)0.0435 (17)
H3A0.25361.19340.23860.052*
C40.1237 (10)0.9254 (11)0.1923 (3)0.0404 (16)
H4A0.00630.95590.20640.048*
C50.1591 (9)0.7358 (11)0.1516 (3)0.0306 (14)
C60.3592 (8)0.6975 (11)0.1312 (3)0.0306 (14)
C70.0413 (8)0.4279 (10)0.0916 (3)0.0272 (13)
C80.2444 (8)0.3820 (10)0.0682 (2)0.0262 (13)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni0.0212 (6)0.0278 (7)0.0358 (6)0.0013 (5)0.0015 (4)0.0003 (5)
S10.0235 (8)0.0366 (10)0.0453 (9)0.0014 (7)0.0057 (6)0.0086 (7)
S20.0203 (8)0.0374 (10)0.0502 (10)0.0008 (7)0.0034 (6)0.0081 (8)
N10.020 (2)0.033 (3)0.037 (3)0.001 (2)0.003 (2)0.004 (2)
N20.019 (2)0.038 (3)0.040 (3)0.002 (2)0.004 (2)0.004 (3)
C10.028 (3)0.040 (4)0.033 (3)0.001 (3)0.002 (2)0.002 (3)
C20.032 (4)0.044 (4)0.039 (4)0.003 (3)0.005 (3)0.005 (3)
C30.035 (4)0.048 (4)0.048 (4)0.004 (3)0.000 (3)0.009 (3)
C40.032 (3)0.043 (4)0.045 (4)0.002 (3)0.005 (3)0.009 (3)
C50.026 (3)0.032 (3)0.033 (3)0.007 (3)0.005 (2)0.001 (3)
C60.020 (3)0.040 (4)0.032 (3)0.006 (3)0.000 (2)0.007 (3)
C70.016 (3)0.029 (3)0.037 (3)0.005 (2)0.005 (2)0.006 (3)
C80.023 (3)0.028 (3)0.028 (3)0.006 (3)0.001 (2)0.001 (3)
Geometric parameters (Å, º) top
Ni—S12.1664 (15)N2—C51.372 (8)
Ni—S1i2.1664 (15)C1—C21.365 (8)
Ni—S22.1850 (15)C1—C61.387 (8)
Ni—S2i2.1850 (15)C2—C31.408 (9)
S1—C81.703 (5)C3—C41.379 (9)
S2—C71.727 (6)C4—C51.400 (8)
N1—C81.319 (7)C5—C61.414 (8)
N1—C61.380 (7)C7—C81.460 (7)
N2—C71.311 (7)
S1—Ni—S1i180.00 (11)C3—C4—C5120.8 (6)
S1—Ni—S291.67 (5)N2—C5—C4120.4 (5)
S1i—Ni—S288.33 (5)N2—C5—C6122.1 (5)
S1—Ni—S2i88.33 (5)C4—C5—C6117.5 (6)
S1i—Ni—S2i91.67 (5)N1—C6—C1121.2 (5)
S2—Ni—S2i180.00 (7)N1—C6—C5117.0 (5)
C8—S1—Ni104.90 (19)C1—C6—C5121.8 (6)
C7—S2—Ni105.43 (19)N2—C7—C8121.8 (5)
C8—N1—C6122.5 (5)N2—C7—S2121.1 (4)
C7—N2—C5118.5 (5)C8—C7—S2117.1 (4)
C2—C1—C6119.4 (6)N1—C8—C7118.1 (5)
C1—C2—C3120.4 (6)N1—C8—S1121.0 (4)
C4—C3—C2120.1 (6)C7—C8—S1120.9 (4)
Symmetry code: (i) x, y, z.
 

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