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The structure of the title compound, [Co(NCS)2(C5H8N2)4], consists of isolated mol­ecules of [Co(NCS)2(Eim)4] (Eim = 1-ethyl­imidazole), having an octa­hedral CoN6 configuration. The NCS anions are positioned in a trans-configuration and four N atoms from the 1-ethyl­imidazole ligands define the equatorial plane. The mean Co—N(Eim) and Co—N(NCS) distances are 2.137 (6) and 2.152 (6) Å respectively.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806040554/cv2130sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806040554/cv2130Isup2.hkl
Contains datablock I

CCDC reference: 627472

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.012 Å
  • R factor = 0.078
  • wR factor = 0.195
  • Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.95 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.64 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C11
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 47 Perc. PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT213_ALERT_2_C Atom C12 has ADP max/min Ratio ............. 3.40 prola PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C6 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12 PLAT413_ALERT_2_C Short Inter XH3 .. XHn H12A .. H17C .. 2.14 Ang.
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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).

(I) top
Crystal data top
[Co(C5H8N2)4(NCS)2]F(000) = 2344
Mr = 559.65Dx = 1.316 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 25 reflections
a = 16.096 (3) Åθ = 4–14°
b = 17.769 (4) ŵ = 0.79 mm1
c = 19.759 (4) ÅT = 293 K
V = 5651 (2) Å3Block, pink
Z = 80.30 × 0.20 × 0.10 mm
Data collection top
Enraf-Nonius CAD-4
diffractometer
2610 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.020
Graphite monochromatorθmax = 26.0°, θmin = 2.0°
ω scansh = 019
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
k = 021
Tmin = 0.828, Tmax = 0.924l = 024
5632 measured reflections3 standard reflections every 100 reflections
5531 independent reflections 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)] = 0.078H-atom parameters constrained
wR(F2) = 0.195 w = 1/[σ2(Fo2) + (0.0702P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max < 0.001
5531 reflectionsΔρmax = 0.62 e Å3
321 parametersΔρmin = 0.42 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0016 (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
Co0.27705 (5)0.21299 (4)0.70427 (4)0.0383 (3)
S10.12621 (14)0.40480 (12)0.57623 (11)0.0757 (7)
S20.35929 (14)0.01063 (11)0.81766 (12)0.0772 (7)
N10.1990 (4)0.2989 (3)0.6608 (3)0.0541 (16)
N20.3527 (3)0.1257 (3)0.7475 (3)0.0477 (14)
N30.2073 (3)0.2207 (3)0.7966 (3)0.0432 (13)
N40.1278 (3)0.2638 (3)0.8784 (3)0.0501 (15)
N50.1928 (3)0.1293 (3)0.6706 (3)0.0428 (13)
N60.1382 (4)0.0236 (3)0.6306 (3)0.0523 (15)
N70.3455 (3)0.2003 (3)0.6119 (3)0.0413 (13)
N80.3742 (4)0.2054 (3)0.5029 (3)0.0538 (15)
N90.3601 (3)0.2992 (3)0.7380 (3)0.0397 (13)
N100.4081 (4)0.4061 (3)0.7775 (3)0.0523 (15)
C10.1679 (4)0.3423 (4)0.6257 (3)0.0455 (17)
C20.3565 (4)0.0683 (4)0.7751 (3)0.0430 (16)
C30.1629 (4)0.2768 (4)0.8187 (3)0.0456 (17)
H3A0.15630.32160.79500.055*
C40.1518 (5)0.1916 (4)0.8978 (4)0.059 (2)
H4A0.13750.16630.93730.070*
C50.2004 (4)0.1663 (4)0.8467 (3)0.0523 (19)
H5A0.22560.11930.84530.063*
C60.0783 (5)0.3155 (4)0.9194 (4)0.067 (2)
H6A0.02780.29020.93340.080*
H6B0.06260.35830.89180.080*
C70.1228 (7)0.3430 (5)0.9806 (5)0.118 (4)
H7A0.08850.37861.00410.178*
H7B0.17380.36680.96720.178*
H7C0.13480.30131.00990.178*
C80.2081 (4)0.0611 (4)0.6461 (3)0.0490 (18)
H8A0.26130.04150.64030.059*
C90.0746 (4)0.0685 (4)0.6460 (4)0.056 (2)
H9A0.01840.05780.64120.067*
C100.1085 (4)0.1333 (4)0.6703 (3)0.0510 (18)
H10A0.07800.17480.68470.061*
C110.1343 (6)0.0532 (4)0.6009 (5)0.080 (3)
H11A0.18530.07980.61170.096*
H11B0.08860.08050.62140.096*
C120.1234 (9)0.0524 (5)0.5288 (5)0.170 (7)
H12A0.11030.10220.51340.255*
H12B0.17370.03550.50760.255*
H12C0.07870.01890.51730.255*
C130.3268 (4)0.2307 (4)0.5529 (3)0.0506 (19)
H13A0.28480.26610.54690.061*
C140.4281 (5)0.1563 (4)0.5311 (4)0.061 (2)
H14A0.47000.12980.50900.074*
C150.4093 (5)0.1532 (4)0.5976 (4)0.063 (2)
H15A0.43620.12310.62910.075*
C160.3671 (6)0.2276 (5)0.4307 (4)0.081 (3)
H16A0.36830.18270.40280.097*
H16B0.31400.25210.42370.097*
C170.4336 (7)0.2784 (5)0.4088 (4)0.111 (4)
H17A0.42440.29290.36270.166*
H17B0.48610.25310.41250.166*
H17C0.43390.32230.43700.166*
C180.3402 (4)0.3679 (4)0.7597 (3)0.0515 (18)
H18A0.28640.38660.76210.062*
C190.4756 (5)0.3609 (4)0.7685 (4)0.061 (2)
H19A0.53080.37190.77820.073*
C200.4442 (4)0.2964 (4)0.7423 (3)0.0506 (18)
H20A0.47630.25550.72900.061*
C210.4093 (6)0.4836 (4)0.8068 (4)0.077 (3)
H21A0.46050.50840.79350.092*
H21B0.36350.51230.78800.092*
C220.4029 (6)0.4843 (4)0.8811 (4)0.096 (3)
H22A0.40630.53520.89720.144*
H22B0.44760.45540.90010.144*
H22C0.35080.46280.89450.144*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.0474 (5)0.0302 (4)0.0373 (5)0.0014 (4)0.0037 (4)0.0015 (4)
S10.0902 (16)0.0679 (14)0.0691 (14)0.0140 (13)0.0206 (13)0.0183 (11)
S20.0860 (16)0.0388 (11)0.1067 (18)0.0030 (11)0.0113 (14)0.0265 (11)
N10.067 (4)0.049 (4)0.046 (3)0.003 (3)0.000 (3)0.009 (3)
N20.056 (4)0.041 (3)0.046 (3)0.002 (3)0.001 (3)0.009 (3)
N30.053 (3)0.030 (3)0.046 (3)0.005 (3)0.012 (3)0.003 (3)
N40.064 (4)0.039 (3)0.048 (3)0.001 (3)0.013 (3)0.003 (3)
N50.042 (3)0.044 (3)0.043 (3)0.008 (3)0.003 (3)0.007 (3)
N60.056 (4)0.040 (3)0.061 (4)0.010 (3)0.008 (3)0.006 (3)
N70.044 (3)0.039 (3)0.042 (3)0.007 (3)0.004 (3)0.002 (3)
N80.069 (4)0.057 (4)0.036 (3)0.002 (3)0.003 (3)0.005 (3)
N90.044 (3)0.032 (3)0.043 (3)0.001 (3)0.002 (3)0.003 (3)
N100.069 (4)0.038 (3)0.051 (4)0.010 (3)0.006 (3)0.001 (3)
C10.060 (5)0.041 (4)0.035 (4)0.007 (4)0.000 (4)0.003 (3)
C20.048 (4)0.033 (3)0.048 (4)0.001 (3)0.008 (3)0.002 (3)
C30.055 (4)0.037 (4)0.046 (4)0.009 (3)0.011 (3)0.002 (3)
C40.090 (6)0.031 (4)0.055 (5)0.002 (4)0.025 (4)0.010 (3)
C50.067 (5)0.029 (4)0.061 (5)0.004 (3)0.019 (4)0.003 (3)
C60.082 (6)0.050 (5)0.067 (5)0.016 (4)0.031 (5)0.004 (4)
C70.167 (10)0.097 (8)0.092 (7)0.017 (7)0.028 (7)0.050 (6)
C80.052 (5)0.047 (4)0.048 (4)0.004 (4)0.003 (4)0.000 (3)
C90.040 (4)0.064 (5)0.065 (5)0.008 (4)0.005 (4)0.011 (4)
C100.047 (4)0.048 (4)0.058 (5)0.001 (4)0.000 (4)0.002 (4)
C110.099 (7)0.038 (4)0.104 (7)0.005 (5)0.027 (6)0.002 (5)
C120.348 (19)0.058 (6)0.105 (8)0.025 (9)0.115 (11)0.033 (6)
C130.053 (4)0.054 (5)0.044 (4)0.007 (4)0.005 (4)0.000 (4)
C140.066 (5)0.071 (5)0.047 (5)0.015 (4)0.009 (4)0.007 (4)
C150.068 (5)0.058 (5)0.062 (5)0.017 (4)0.006 (4)0.006 (4)
C160.107 (7)0.099 (7)0.037 (4)0.009 (6)0.004 (5)0.004 (5)
C170.170 (10)0.110 (8)0.052 (6)0.036 (8)0.025 (6)0.007 (6)
C180.049 (4)0.043 (4)0.062 (5)0.000 (4)0.000 (4)0.011 (4)
C190.058 (5)0.053 (5)0.072 (6)0.014 (4)0.013 (4)0.003 (4)
C200.047 (4)0.049 (4)0.056 (4)0.007 (4)0.002 (4)0.001 (4)
C210.109 (7)0.035 (4)0.085 (6)0.005 (5)0.011 (5)0.011 (4)
C220.165 (10)0.047 (5)0.077 (6)0.025 (6)0.033 (7)0.018 (5)
Geometric parameters (Å, º) top
Co—N52.119 (5)C6—H6A0.9700
Co—N92.140 (5)C6—H6B0.9700
Co—N72.143 (5)C7—H7A0.9600
Co—N32.147 (5)C7—H7B0.9600
Co—N22.148 (5)C7—H7C0.9600
Co—N12.156 (6)C8—H8A0.9300
S1—C11.625 (7)C9—C101.362 (9)
S2—C21.636 (7)C9—H9A0.9300
N1—C11.152 (7)C10—H10A0.9300
N2—C21.159 (7)C11—C121.435 (11)
N3—C31.302 (7)C11—H11A0.9700
N3—C51.387 (7)C11—H11B0.9700
N4—C31.328 (8)C12—H12A0.9600
N4—C41.393 (8)C12—H12B0.9600
N4—C61.460 (8)C12—H12C0.9600
N5—C81.329 (8)C13—H13A0.9300
N5—C101.358 (8)C14—C151.349 (9)
N6—C91.333 (8)C14—H14A0.9300
N6—C81.344 (8)C15—H15A0.9300
N6—C111.486 (8)C16—C171.465 (11)
N7—C131.319 (8)C16—H16A0.9700
N7—C151.355 (8)C16—H16B0.9700
N8—C131.327 (8)C17—H17A0.9600
N8—C141.351 (8)C17—H17B0.9600
N8—C161.485 (8)C17—H17C0.9600
N9—C181.332 (7)C18—H18A0.9300
N9—C201.357 (7)C19—C201.355 (9)
N10—C181.334 (8)C19—H19A0.9300
N10—C191.362 (8)C20—H20A0.9300
N10—C211.494 (8)C21—C221.472 (10)
C3—H3A0.9300C21—H21A0.9700
C4—C51.354 (8)C21—H21B0.9700
C4—H4A0.9300C22—H22A0.9600
C5—H5A0.9300C22—H22B0.9600
C6—C71.487 (11)C22—H22C0.9600
N5—Co—N9178.8 (2)N5—C8—N6112.3 (6)
N5—Co—N789.33 (19)N5—C8—H8A123.9
N9—Co—N791.10 (19)N6—C8—H8A123.9
N5—Co—N388.66 (19)N6—C9—C10106.3 (6)
N9—Co—N390.94 (19)N6—C9—H9A126.9
N7—Co—N3177.59 (19)C10—C9—H9A126.9
N5—Co—N288.9 (2)N5—C10—C9111.0 (6)
N9—Co—N292.23 (19)N5—C10—H10A124.5
N7—Co—N288.4 (2)C9—C10—H10A124.5
N3—Co—N290.3 (2)C12—C11—N6112.7 (7)
N5—Co—N189.9 (2)C12—C11—H11A109.0
N9—Co—N188.9 (2)N6—C11—H11A109.0
N7—Co—N192.0 (2)C12—C11—H11B109.0
N3—Co—N189.3 (2)N6—C11—H11B109.0
N2—Co—N1178.8 (2)H11A—C11—H11B107.8
C1—N1—Co165.4 (6)C11—C12—H12A109.5
C2—N2—Co148.5 (5)C11—C12—H12B109.5
C3—N3—C5104.5 (5)H12A—C12—H12B109.5
C3—N3—Co128.4 (4)C11—C12—H12C109.5
C5—N3—Co127.1 (4)H12A—C12—H12C109.5
C3—N4—C4106.6 (6)H12B—C12—H12C109.5
C3—N4—C6128.0 (6)N7—C13—N8112.8 (6)
C4—N4—C6125.3 (6)N7—C13—H13A123.6
C8—N5—C10103.4 (6)N8—C13—H13A123.6
C8—N5—Co129.4 (5)C15—C14—N8106.4 (7)
C10—N5—Co127.2 (5)C15—C14—H14A126.8
C9—N6—C8107.1 (6)N8—C14—H14A126.8
C9—N6—C11127.5 (6)C14—C15—N7110.5 (7)
C8—N6—C11125.4 (7)C14—C15—H15A124.8
C13—N7—C15103.9 (6)N7—C15—H15A124.8
C13—N7—Co126.3 (4)C17—C16—N8113.0 (7)
C15—N7—Co129.2 (5)C17—C16—H16A109.0
C13—N8—C14106.4 (6)N8—C16—H16A109.0
C13—N8—C16125.5 (7)C17—C16—H16B109.0
C14—N8—C16128.1 (6)N8—C16—H16B109.0
C18—N9—C20104.6 (6)H16A—C16—H16B107.8
C18—N9—Co127.3 (5)C16—C17—H17A109.5
C20—N9—Co128.1 (4)C16—C17—H17B109.5
C18—N10—C19108.5 (6)H17A—C17—H17B109.5
C18—N10—C21125.6 (7)C16—C17—H17C109.5
C19—N10—C21125.7 (6)H17A—C17—H17C109.5
N1—C1—S1178.5 (7)H17B—C17—H17C109.5
N2—C2—S2176.8 (6)N9—C18—N10110.8 (6)
N3—C3—N4113.5 (6)N9—C18—H18A124.6
N3—C3—H3A123.3N10—C18—H18A124.6
N4—C3—H3A123.3C20—C19—N10104.6 (6)
C5—C4—N4105.1 (6)C20—C19—H19A127.7
C5—C4—H4A127.4N10—C19—H19A127.7
N4—C4—H4A127.4C19—C20—N9111.4 (6)
C4—C5—N3110.3 (6)C19—C20—H20A124.3
C4—C5—H5A124.9N9—C20—H20A124.3
N3—C5—H5A124.9C22—C21—N10113.2 (6)
N4—C6—C7113.3 (7)C22—C21—H21A108.9
N4—C6—H6A108.9N10—C21—H21A108.9
C7—C6—H6A108.9C22—C21—H21B108.9
N4—C6—H6B108.9N10—C21—H21B108.9
C7—C6—H6B108.9H21A—C21—H21B107.8
H6A—C6—H6B107.7C21—C22—H22A109.5
C6—C7—H7A109.5C21—C22—H22B109.5
C6—C7—H7B109.5H22A—C22—H22B109.5
H7A—C7—H7B109.5C21—C22—H22C109.5
C6—C7—H7C109.5H22A—C22—H22C109.5
H7A—C7—H7C109.5H22B—C22—H22C109.5
H7B—C7—H7C109.5
N5—Co—N1—C191 (2)C4—N4—C3—N30.2 (8)
N9—Co—N1—C190 (2)C6—N4—C3—N3176.1 (7)
N7—Co—N1—C11 (2)C3—N4—C4—C50.2 (8)
N3—Co—N1—C1179 (2)C6—N4—C4—C5176.3 (7)
N5—Co—N2—C236.5 (10)N4—C4—C5—N30.2 (8)
N9—Co—N2—C2143.1 (10)C3—N3—C5—C40.1 (8)
N7—Co—N2—C2125.8 (10)Co—N3—C5—C4179.4 (5)
N3—Co—N2—C252.2 (10)C3—N4—C6—C7107.4 (9)
N5—Co—N3—C3112.9 (6)C4—N4—C6—C767.9 (10)
N9—Co—N3—C366.0 (6)C10—N5—C8—N60.3 (7)
N2—Co—N3—C3158.2 (6)Co—N5—C8—N6179.4 (4)
N1—Co—N3—C322.9 (6)C9—N6—C8—N50.6 (8)
N5—Co—N3—C567.8 (5)C11—N6—C8—N5178.7 (6)
N9—Co—N3—C5113.4 (5)C8—N6—C9—C100.5 (8)
N2—Co—N3—C521.2 (5)C11—N6—C9—C10178.7 (7)
N1—Co—N3—C5157.7 (5)C8—N5—C10—C90.0 (8)
N7—Co—N5—C850.2 (6)Co—N5—C10—C9179.1 (4)
N3—Co—N5—C8128.5 (6)N6—C9—C10—N50.4 (8)
N2—Co—N5—C838.2 (6)C9—N6—C11—C1281.5 (11)
N1—Co—N5—C8142.2 (6)C8—N6—C11—C1297.7 (10)
N7—Co—N5—C10130.9 (6)C15—N7—C13—N80.4 (8)
N3—Co—N5—C1050.4 (6)Co—N7—C13—N8171.9 (4)
N2—Co—N5—C10140.7 (6)C14—N8—C13—N70.9 (8)
N1—Co—N5—C1038.9 (6)C16—N8—C13—N7178.6 (6)
N5—Co—N7—C1380.8 (6)C13—N8—C14—C151.1 (8)
N9—Co—N7—C1398.1 (6)C16—N8—C14—C15178.4 (7)
N2—Co—N7—C13169.7 (6)N8—C14—C15—N71.0 (9)
N1—Co—N7—C139.1 (6)C13—N7—C15—C140.4 (8)
N5—Co—N7—C1589.6 (6)Co—N7—C15—C14172.4 (5)
N9—Co—N7—C1591.6 (6)C13—N8—C16—C17105.9 (9)
N2—Co—N7—C150.6 (6)C14—N8—C16—C1774.7 (10)
N1—Co—N7—C15179.5 (6)C20—N9—C18—N100.7 (7)
N7—Co—N9—C18127.3 (5)Co—N9—C18—N10179.2 (4)
N3—Co—N9—C1854.0 (5)C19—N10—C18—N91.2 (8)
N2—Co—N9—C18144.3 (5)C21—N10—C18—N9177.2 (6)
N1—Co—N9—C1835.3 (5)C18—N10—C19—C202.4 (8)
N7—Co—N9—C2052.9 (5)C21—N10—C19—C20178.5 (6)
N3—Co—N9—C20125.8 (5)N10—C19—C20—N92.9 (8)
N2—Co—N9—C2035.5 (6)C18—N9—C20—C192.3 (8)
N1—Co—N9—C20144.9 (6)Co—N9—C20—C19177.6 (5)
C5—N3—C3—N40.0 (7)C18—N10—C21—C2288.5 (9)
Co—N3—C3—N4179.5 (4)C19—N10—C21—C2286.9 (10)
 

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