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In the title complex, [Co(C2H3OS2)3], the Co atom is coordinated by six S atoms in a distorted octahedral arrangement. The six Co-S bond distances are in the range 2.262 (1)-2.275 (1) Å, with an average of 2.270 (2) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803019937/cm6056sup1.cif
Contains datablocks General, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803019937/cm6056Isup2.hkl
Contains datablock I

CCDC reference: 225667

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](O-C) = 0.004 Å
  • R factor = 0.029
  • wR factor = 0.036
  • Data-to-parameter ratio = 18.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co - S1 = 6.28 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co - S2 = 6.87 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co - S3 = 6.54 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co - S4 = 7.44 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co - S5 = 5.47 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co - S6 = 7.46 su
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 0 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: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: CrystalStructure (Molecular Structure Corporation and Rigaku Corporation, 2002); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: CrystalStructure; molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: CrystalStructure.

(I) top
Crystal data top
[Co(C2H3OS2)3]F(000) = 768.00
Mr = 380.48Dx = 1.803 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.7107 Å
Hall symbol: -P 2ynCell parameters from 25 reflections
a = 9.552 (1) Åθ = 16.2–16.5°
b = 13.461 (1) ŵ = 2.10 mm1
c = 11.357 (1) ÅT = 296 K
β = 106.235 (7)°Plate, black
V = 1402.1 (2) Å30.60 × 0.40 × 0.25 mm
Z = 4
Data collection top
Rigaku AFC-5S
diffractometer
Rint = 0.013
ω–2θ scansθmax = 27.5°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 012
Tmin = 0.379, Tmax = 0.591k = 017
3550 measured reflectionsl = 1414
3224 independent reflections3 standard reflections every 150 reflections
2629 reflections with I > 3σ(I) intensity decay: 0.6%
Refinement top
Refinement on FWeighting scheme based on measured s.u.'s w = 1/σ2(Fo)
R[F2 > 2σ(F2)] = 0.029(Δ/σ)max < 0.001
wR(F2) = 0.036Δρmax = 0.41 e Å3
S = 1.66Δρmin = 0.58 e Å3
2629 reflectionsExtinction correction: Larson (1970) Crystallographic Computing eq. 22
146 parametersExtinction coefficient: 125.9 (9)
H-atom parameters constrained
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co0.67478 (3)0.49026 (2)0.26579 (3)0.03645 (9)
S10.89373 (7)0.56955 (5)0.31278 (6)0.0462 (2)
S20.79324 (7)0.41501 (5)0.14264 (6)0.0487 (2)
S30.74817 (7)0.38056 (6)0.42185 (6)0.0505 (2)
S40.48902 (7)0.37859 (6)0.22818 (7)0.0506 (2)
S50.57298 (7)0.59847 (6)0.37182 (6)0.0471 (2)
S60.55566 (7)0.59945 (5)0.12015 (6)0.0451 (2)
O11.0531 (2)0.4888 (1)0.1760 (2)0.0579 (6)
O20.5380 (2)0.2441 (1)0.3997 (2)0.0597 (6)
O30.4248 (2)0.7350 (1)0.2272 (2)0.0555 (6)
C10.9309 (3)0.4929 (2)0.2085 (2)0.0442 (7)
C20.5885 (3)0.3232 (2)0.3582 (2)0.0458 (7)
C30.5076 (3)0.6557 (2)0.2354 (2)0.0423 (7)
C41.1718 (3)0.5542 (3)0.2356 (3)0.073 (1)
C50.6331 (4)0.1964 (3)0.5081 (3)0.076 (1)
C60.3685 (3)0.7821 (2)0.1089 (3)0.068 (1)
H11.20020.54070.32110.090*
H21.25250.54400.20360.090*
H31.14000.62120.22220.090*
H40.58660.13970.53000.098*
H50.72100.17670.49120.098*
H60.65470.24260.57400.098*
H70.31060.83800.11590.077*
H80.44790.80310.07990.077*
H90.31070.73580.05290.077*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.0272 (2)0.0454 (2)0.0364 (2)0.0027 (1)0.0083 (1)0.0044 (1)
S10.0338 (3)0.0553 (4)0.0508 (4)0.0086 (3)0.0139 (3)0.0163 (3)
S20.0373 (3)0.0557 (4)0.0534 (4)0.0049 (3)0.0132 (3)0.0197 (3)
S30.0382 (3)0.0637 (5)0.0463 (4)0.0018 (3)0.0063 (3)0.0058 (3)
S40.0336 (3)0.0578 (4)0.0557 (4)0.0088 (3)0.0047 (3)0.0004 (3)
S50.0403 (3)0.0631 (4)0.0390 (3)0.0037 (3)0.0131 (3)0.0069 (3)
S60.0434 (3)0.0545 (4)0.0382 (3)0.0020 (3)0.0127 (3)0.0008 (3)
O10.0362 (9)0.071 (1)0.073 (1)0.0049 (9)0.0259 (9)0.020 (1)
O20.066 (1)0.055 (1)0.067 (1)0.007 (1)0.032 (1)0.007 (1)
O30.047 (1)0.056 (1)0.060 (1)0.011 (1)0.008 (1)0.008 (1)
C10.032 (1)0.051 (1)0.050 (1)0.001 (1)0.012 (1)0.006 (1)
C20.041 (1)0.049 (2)0.051 (2)0.000 (1)0.020 (1)0.001 (1)
C30.031 (1)0.048 (1)0.047 (1)0.003 (1)0.009 (1)0.008 (1)
C40.034 (1)0.086 (2)0.104 (3)0.011 (2)0.028 (2)0.017 (2)
C50.114 (3)0.065 (2)0.065 (2)0.012 (2)0.051 (2)0.016 (2)
C60.065 (2)0.057 (2)0.070 (2)0.008 (2)0.002 (2)0.001 (2)
Geometric parameters (Å, º) top
Co—S12.2746 (7)O2—C21.310 (3)
Co—S22.2688 (7)O2—C51.459 (4)
Co—S32.2623 (8)O3—C31.317 (3)
Co—S42.2731 (7)O3—C61.446 (3)
Co—S52.2742 (7)C4—H10.950
Co—S62.2668 (7)C4—H20.950
S1—C11.682 (3)C4—H30.950
S2—C11.684 (3)C5—H40.950
S3—C21.682 (3)C5—H50.950
S4—C21.690 (3)C5—H60.950
S5—C31.686 (3)C6—H70.950
S6—C31.683 (3)C6—H80.950
O1—C11.321 (3)C6—H90.950
O1—C41.446 (3)
S1···O2i3.557 (2)O2···C4ii3.345 (4)
O1···O2i3.591 (3)O3···C4iv3.449 (4)
O1···O3ii3.577 (3)O3···C5v3.335 (4)
O1···C5iii3.353 (4)C3···C4iv3.487 (4)
S1—Co—S276.69 (3)S2—C1—O1119.4 (2)
S1—Co—S393.40 (3)S3—C2—S4113.2 (2)
S1—Co—S4166.57 (3)S3—C2—O2126.8 (2)
S1—Co—S594.38 (3)S4—C2—O2120.0 (2)
S1—Co—S696.20 (3)S5—C3—S6113.4 (2)
S2—Co—S395.33 (3)S5—C3—O3119.7 (2)
S2—Co—S494.97 (3)S6—C3—O3126.8 (2)
S2—Co—S5166.68 (3)O1—C4—H1108.9
S2—Co—S694.29 (3)O1—C4—H2110.2
S3—Co—S476.71 (3)H1—C4—H2109.5
S3—Co—S595.05 (3)O1—C4—H3109.3
S3—Co—S6167.74 (3)H1—C4—H3109.5
S4—Co—S595.52 (3)H2—C4—H3109.5
S4—Co—S694.90 (3)O2—C5—H4110.3
S5—Co—S676.66 (3)O2—C5—H5109.2
Co—S1—C184.7 (1)H4—C5—H5109.5
Co—S2—C184.9 (1)O2—C5—H6108.8
Co—S3—C285.3 (1)H4—C5—H6109.5
Co—S4—C284.8 (1)H5—C5—H6109.5
Co—S5—C384.8 (1)O3—C6—H7110.1
Co—S6—C385.1 (1)O3—C6—H8109.1
C1—O1—C4118.8 (2)H7—C6—H8109.5
C2—O2—C5117.2 (2)O3—C6—H9109.2
C3—O3—C6118.8 (2)H7—C6—H9109.5
S1—C1—S2113.7 (2)H8—C6—H9109.5
S1—C1—O1126.9 (2)
Symmetry codes: (i) x+3/2, y+1/2, z+1/2; (ii) x+3/2, y1/2, z+1/2; (iii) x+1/2, y+1/2, z1/2; (iv) x1, y, z; (v) x+1, y+1, z+1.
 

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