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The structure of the title compound, [Ni(NCS)2(C4H6N2)4], consists of isolated mol­ecules of [Ni(NCS)2(Mim)4] (Mim = 1-methyl­imidazole), which contain a compressed octa­hedral NiN6 chromophore. The NCS anions are trans and four N atoms from the 1-methyl­imidazole ligands define the equatorial plane. The mean Ni—N(Mim) and Ni—N(NCS) distances are 2.115 (4) and 2.087 (4) Å, respectively.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805021987/rz6101sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805021987/rz6101Isup2.hkl
Contains datablock I

CCDC reference: 282595

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.052
  • wR factor = 0.162
  • Data-to-parameter ratio = 18.2

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C17
Alert level C PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT230_ALERT_2_C Hirshfeld Test Diff for C2 - C3 .. 5.96 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N10 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N7 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C18 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CAD-4 Software (Enraf–Nonius, 1989); cell refinement: CAD-4 Software; data reduction: NRCVAX (Gabe et al., 1989); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-PC (Sheldrick, 1990); software used to prepare material for publication: WinGX (Farrugia, 1999).

Diisothiocyanatotetrakis(1-methyl-1H-imidazole-κN3)nickel(II) top
Crystal data top
[Ni(NCS)2(C4H6N2)4]F(000) = 1048
Mr = 503.30Dx = 1.392 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 25 reflections
a = 11.002 (2) Åθ = 4–14°
b = 15.300 (3) ŵ = 1.01 mm1
c = 14.309 (3) ÅT = 293 K
β = 94.28 (3)°Block, blue
V = 2401.9 (8) Å30.35 × 0.25 × 0.25 mm
Z = 4
Data collection top
Enraf–Nonius CAD-4
diffractometer
Rint = 0.023
Radiation source: fine-focus sealed tubeθmax = 27.0°, θmin = 1.9°
Graphite monochromatorh = 014
ω scansk = 019
5451 measured reflectionsl = 1718
5188 independent reflections3 standard reflections every 100 reflections
2901 reflections with I > 2σ(I) intensity decay: none
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.052H-atom parameters constrained
wR(F2) = 0.162 w = 1/[σ2(Fo2) + (0.051P)2 + 3.586P]
where P = (Fo2 + 2Fc2)/3
S = 1.08(Δ/σ)max = 0.004
5188 reflectionsΔρmax = 0.81 e Å3
285 parametersΔρmin = 0.48 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0007 (2)
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
Ni10.24111 (5)0.12729 (4)0.24373 (4)0.03989 (19)
S10.10041 (18)0.12590 (15)0.43860 (17)0.1146 (8)
S20.54720 (15)0.15052 (11)0.01688 (11)0.0750 (5)
N10.2354 (4)0.1493 (3)0.2771 (4)0.0649 (13)
N20.2524 (4)0.0108 (3)0.2457 (3)0.0506 (10)
N30.4667 (3)0.1190 (3)0.4974 (3)0.0533 (10)
N40.3764 (3)0.1302 (2)0.3556 (3)0.0464 (9)
N50.2726 (4)0.4047 (3)0.2754 (3)0.0565 (11)
N60.2328 (3)0.2663 (2)0.2396 (3)0.0474 (9)
N70.0160 (3)0.1258 (3)0.0106 (3)0.0506 (10)
N80.1062 (3)0.1191 (3)0.1311 (3)0.0482 (9)
N90.1053 (4)0.1245 (3)0.3384 (3)0.0560 (10)
N100.3747 (4)0.1329 (3)0.1481 (3)0.0587 (11)
C10.1933 (7)0.2271 (5)0.3221 (5)0.105 (2)
H1A0.26200.26280.34240.158*
H1B0.14000.25920.27840.158*
H1C0.15010.21080.37520.158*
C20.3058 (5)0.1481 (4)0.2065 (5)0.0788 (18)
H2A0.34050.19500.17700.095*
C30.3151 (5)0.0617 (4)0.1872 (4)0.0651 (15)
H3A0.35930.03950.13960.078*
C40.2028 (5)0.0665 (4)0.3017 (4)0.0640 (15)
H4A0.15400.05210.34980.077*
C50.4829 (5)0.1170 (4)0.5995 (4)0.0793 (18)
H5A0.40500.10980.62470.119*
H5B0.51920.17080.62190.119*
H5C0.53500.06910.61900.119*
C60.5561 (5)0.1212 (4)0.4380 (4)0.0700 (16)
H6A0.63950.11770.45380.084*
C70.5002 (4)0.1293 (4)0.3502 (4)0.0605 (14)
H7A0.53990.13370.29530.073*
C80.3608 (4)0.1248 (3)0.4456 (3)0.0536 (12)
H8A0.28500.12490.47030.064*
C90.3274 (5)0.4809 (4)0.3255 (5)0.0831 (19)
H9A0.34620.46600.39020.125*
H9B0.27090.52880.32120.125*
H9C0.40080.49740.29780.125*
C100.1875 (5)0.4043 (4)0.2007 (4)0.0625 (14)
H10A0.15260.45290.17030.075*
C110.1639 (5)0.3192 (3)0.1794 (4)0.0570 (13)
H11A0.10920.29980.13120.068*
C120.2969 (4)0.3207 (3)0.2962 (4)0.0517 (12)
H12A0.35240.30270.34460.062*
C130.0000 (5)0.1386 (4)0.1124 (3)0.0739 (17)
H13A0.06540.17910.12700.111*
H13B0.01890.08370.14250.111*
H13C0.07400.16150.13450.111*
C140.0706 (5)0.1064 (4)0.0466 (4)0.0709 (17)
H14A0.15320.09830.03010.085*
C150.0136 (5)0.1009 (4)0.1334 (4)0.0677 (16)
H15A0.05160.08650.18720.081*
C160.1205 (4)0.1331 (4)0.0426 (3)0.0562 (13)
H16A0.19490.14660.01930.067*
C170.0218 (4)0.1250 (3)0.3801 (3)0.0525 (12)
C180.4460 (4)0.1399 (3)0.0939 (3)0.0449 (11)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0371 (3)0.0453 (3)0.0374 (3)0.0001 (3)0.0035 (2)0.0023 (3)
S10.0866 (12)0.1173 (16)0.1502 (19)0.0096 (12)0.0780 (14)0.0193 (14)
S20.0755 (10)0.0847 (11)0.0692 (9)0.0008 (8)0.0349 (8)0.0111 (8)
N10.069 (3)0.031 (2)0.089 (3)0.003 (2)0.032 (3)0.004 (2)
N20.051 (2)0.047 (2)0.052 (2)0.002 (2)0.0057 (19)0.006 (2)
N30.049 (2)0.060 (3)0.049 (2)0.002 (2)0.0095 (18)0.001 (2)
N40.0422 (19)0.047 (2)0.049 (2)0.0003 (18)0.0002 (16)0.0045 (19)
N50.055 (3)0.046 (2)0.070 (3)0.001 (2)0.012 (2)0.002 (2)
N60.043 (2)0.045 (2)0.053 (2)0.0004 (18)0.0016 (18)0.0007 (19)
N70.048 (2)0.057 (3)0.045 (2)0.002 (2)0.0087 (17)0.002 (2)
N80.048 (2)0.052 (2)0.044 (2)0.0023 (19)0.0034 (17)0.0018 (19)
N90.045 (2)0.068 (3)0.056 (2)0.002 (2)0.0113 (19)0.001 (2)
N100.056 (2)0.068 (3)0.053 (2)0.004 (2)0.013 (2)0.000 (2)
C10.116 (6)0.083 (5)0.115 (6)0.001 (4)0.003 (5)0.017 (4)
C20.063 (4)0.080 (5)0.091 (5)0.011 (3)0.007 (3)0.022 (4)
C30.063 (3)0.049 (3)0.081 (4)0.006 (3)0.009 (3)0.014 (3)
C40.055 (3)0.057 (3)0.075 (4)0.001 (3)0.024 (3)0.005 (3)
C50.072 (4)0.108 (5)0.055 (3)0.005 (4)0.013 (3)0.010 (3)
C60.038 (3)0.094 (4)0.075 (4)0.008 (3)0.010 (3)0.023 (3)
C70.044 (3)0.078 (4)0.060 (3)0.001 (3)0.004 (2)0.017 (3)
C80.044 (2)0.066 (3)0.050 (3)0.002 (3)0.002 (2)0.004 (3)
C90.074 (4)0.050 (3)0.126 (6)0.012 (3)0.013 (4)0.018 (4)
C100.062 (3)0.051 (3)0.075 (4)0.008 (3)0.010 (3)0.011 (3)
C110.055 (3)0.058 (3)0.058 (3)0.008 (3)0.002 (2)0.003 (3)
C120.045 (3)0.051 (3)0.059 (3)0.002 (2)0.003 (2)0.002 (2)
C130.074 (4)0.100 (5)0.046 (3)0.005 (3)0.007 (3)0.002 (3)
C140.041 (3)0.105 (5)0.065 (3)0.009 (3)0.007 (3)0.013 (3)
C150.054 (3)0.090 (4)0.059 (3)0.015 (3)0.000 (3)0.011 (3)
C160.046 (3)0.073 (4)0.050 (3)0.003 (3)0.002 (2)0.008 (3)
C170.046 (3)0.056 (3)0.057 (3)0.002 (3)0.012 (2)0.010 (3)
C180.046 (2)0.046 (3)0.042 (2)0.003 (2)0.001 (2)0.000 (2)
Geometric parameters (Å, º) top
Ni1—N102.083 (4)N10—C181.148 (6)
Ni1—N92.091 (4)C1—H1A0.9600
Ni1—N42.103 (4)C1—H1B0.9600
Ni1—N82.112 (4)C1—H1C0.9600
Ni1—N22.116 (4)C2—C31.355 (8)
Ni1—N62.129 (4)C2—H2A0.9300
S1—C171.635 (5)C3—H3A0.9300
S2—C181.632 (5)C4—H4A0.9300
N1—C21.319 (8)C5—H5A0.9600
N1—C41.370 (7)C5—H5B0.9600
N1—C11.445 (8)C5—H5C0.9600
N2—C41.316 (7)C6—C71.362 (7)
N2—C31.367 (6)C6—H6A0.9300
N3—C81.336 (5)C7—H7A0.9300
N3—C61.348 (6)C8—H8A0.9300
N3—C51.459 (6)C9—H9A0.9600
N4—C81.314 (6)C9—H9B0.9600
N4—C71.370 (6)C9—H9C0.9600
N5—C121.342 (6)C10—C111.358 (7)
N5—C101.368 (7)C10—H10A0.9300
N5—C91.473 (7)C11—H11A0.9300
N6—C121.327 (6)C12—H12A0.9300
N6—C111.370 (6)C13—H13A0.9600
N7—C141.334 (6)C13—H13B0.9600
N7—C161.336 (6)C13—H13C0.9600
N7—C131.468 (6)C14—C151.351 (7)
N8—C161.305 (6)C14—H14A0.9300
N8—C151.350 (6)C15—H15A0.9300
N9—C171.133 (6)C16—H16A0.9300
N10—Ni1—N9178.63 (17)N2—C3—H3A123.8
N10—Ni1—N490.26 (15)N2—C4—N1108.3 (5)
N9—Ni1—N490.40 (15)N2—C4—H4A125.8
N10—Ni1—N889.51 (15)N1—C4—H4A125.8
N9—Ni1—N889.87 (15)N3—C5—H5A109.5
N4—Ni1—N8177.80 (15)N3—C5—H5B109.5
N10—Ni1—N290.35 (17)H5A—C5—H5B109.5
N9—Ni1—N290.87 (17)N3—C5—H5C109.5
N4—Ni1—N288.48 (14)H5A—C5—H5C109.5
N8—Ni1—N289.33 (15)H5B—C5—H5C109.5
N10—Ni1—N688.39 (16)N3—C6—C7106.5 (4)
N9—Ni1—N690.39 (16)N3—C6—H6A126.8
N4—Ni1—N691.51 (15)C7—C6—H6A126.8
N8—Ni1—N690.68 (15)C6—C7—N4109.4 (5)
N2—Ni1—N6178.74 (15)C6—C7—H7A125.3
C2—N1—C4111.3 (5)N4—C7—H7A125.3
C2—N1—C1125.3 (6)N4—C8—N3112.1 (4)
C4—N1—C1123.3 (6)N4—C8—H8A124.0
C4—N2—C3104.7 (5)N3—C8—H8A124.0
C4—N2—Ni1128.9 (4)N5—C9—H9A109.5
C3—N2—Ni1126.3 (4)N5—C9—H9B109.5
C8—N3—C6107.2 (4)H9A—C9—H9B109.5
C8—N3—C5126.4 (5)N5—C9—H9C109.5
C6—N3—C5126.3 (4)H9A—C9—H9C109.5
C8—N4—C7104.9 (4)H9B—C9—H9C109.5
C8—N4—Ni1127.4 (3)C11—C10—N5106.7 (5)
C7—N4—Ni1127.4 (3)C11—C10—H10A126.6
C12—N5—C10106.4 (4)N5—C10—H10A126.6
C12—N5—C9125.6 (5)C10—C11—N6109.8 (5)
C10—N5—C9128.0 (5)C10—C11—H11A125.1
C12—N6—C11104.9 (4)N6—C11—H11A125.1
C12—N6—Ni1126.2 (3)N6—C12—N5112.2 (4)
C11—N6—Ni1128.9 (3)N6—C12—H12A123.9
C14—N7—C16107.0 (4)N5—C12—H12A123.9
C14—N7—C13126.9 (4)N7—C13—H13A109.5
C16—N7—C13126.1 (4)N7—C13—H13B109.5
C16—N8—C15104.3 (4)H13A—C13—H13B109.5
C16—N8—Ni1127.0 (3)N7—C13—H13C109.5
C15—N8—Ni1128.7 (3)H13A—C13—H13C109.5
C17—N9—Ni1171.3 (4)H13B—C13—H13C109.5
C18—N10—Ni1176.5 (4)N7—C14—C15105.9 (4)
N1—C1—H1A109.5N7—C14—H14A127.0
N1—C1—H1B109.5C15—C14—H14A127.0
H1A—C1—H1B109.5N8—C15—C14110.6 (5)
N1—C1—H1C109.5N8—C15—H15A124.7
H1A—C1—H1C109.5C14—C15—H15A124.7
H1B—C1—H1C109.5N8—C16—N7112.2 (4)
N1—C2—C3103.1 (5)N8—C16—H16A123.9
N1—C2—H2A128.4N7—C16—H16A123.9
C3—C2—H2A128.4N9—C17—S1178.9 (5)
C2—C3—N2112.5 (6)N10—C18—S2179.7 (5)
C2—C3—H3A123.8
 

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