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
CCDC reference: 225667
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (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
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.
Crystal data top
[Co(C2H3OS2)3] | F(000) = 768.00 |
Mr = 380.48 | Dx = 1.803 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.7107 Å |
Hall symbol: -P 2yn | Cell parameters from 25 reflections |
a = 9.552 (1) Å | θ = 16.2–16.5° |
b = 13.461 (1) Å | µ = 2.10 mm−1 |
c = 11.357 (1) Å | T = 296 K |
β = 106.235 (7)° | Plate, black |
V = 1402.1 (2) Å3 | 0.60 × 0.40 × 0.25 mm |
Z = 4 | |
Data collection top
Rigaku AFC-5S diffractometer | Rint = 0.013 |
ω–2θ scans | θmax = 27.5° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→12 |
Tmin = 0.379, Tmax = 0.591 | k = 0→17 |
3550 measured reflections | l = −14→14 |
3224 independent reflections | 3 standard reflections every 150 reflections |
2629 reflections with I > 3σ(I) | intensity decay: 0.6% |
Refinement top
Refinement on F | Weighting scheme based on measured s.u.'s w = 1/σ2(Fo) |
R[F2 > 2σ(F2)] = 0.029 | (Δ/σ)max < 0.001 |
wR(F2) = 0.036 | Δρmax = 0.41 e Å−3 |
S = 1.66 | Δρmin = −0.58 e Å−3 |
2629 reflections | Extinction correction: Larson (1970) Crystallographic Computing eq. 22 |
146 parameters | Extinction coefficient: 125.9 (9) |
H-atom parameters constrained | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Co | 0.67478 (3) | 0.49026 (2) | 0.26579 (3) | 0.03645 (9) | |
S1 | 0.89373 (7) | 0.56955 (5) | 0.31278 (6) | 0.0462 (2) | |
S2 | 0.79324 (7) | 0.41501 (5) | 0.14264 (6) | 0.0487 (2) | |
S3 | 0.74817 (7) | 0.38056 (6) | 0.42185 (6) | 0.0505 (2) | |
S4 | 0.48902 (7) | 0.37859 (6) | 0.22818 (7) | 0.0506 (2) | |
S5 | 0.57298 (7) | 0.59847 (6) | 0.37182 (6) | 0.0471 (2) | |
S6 | 0.55566 (7) | 0.59945 (5) | 0.12015 (6) | 0.0451 (2) | |
O1 | 1.0531 (2) | 0.4888 (1) | 0.1760 (2) | 0.0579 (6) | |
O2 | 0.5380 (2) | 0.2441 (1) | 0.3997 (2) | 0.0597 (6) | |
O3 | 0.4248 (2) | 0.7350 (1) | 0.2272 (2) | 0.0555 (6) | |
C1 | 0.9309 (3) | 0.4929 (2) | 0.2085 (2) | 0.0442 (7) | |
C2 | 0.5885 (3) | 0.3232 (2) | 0.3582 (2) | 0.0458 (7) | |
C3 | 0.5076 (3) | 0.6557 (2) | 0.2354 (2) | 0.0423 (7) | |
C4 | 1.1718 (3) | 0.5542 (3) | 0.2356 (3) | 0.073 (1) | |
C5 | 0.6331 (4) | 0.1964 (3) | 0.5081 (3) | 0.076 (1) | |
C6 | 0.3685 (3) | 0.7821 (2) | 0.1089 (3) | 0.068 (1) | |
H1 | 1.2002 | 0.5407 | 0.3211 | 0.090* | |
H2 | 1.2525 | 0.5440 | 0.2036 | 0.090* | |
H3 | 1.1400 | 0.6212 | 0.2222 | 0.090* | |
H4 | 0.5866 | 0.1397 | 0.5300 | 0.098* | |
H5 | 0.7210 | 0.1767 | 0.4912 | 0.098* | |
H6 | 0.6547 | 0.2426 | 0.5740 | 0.098* | |
H7 | 0.3106 | 0.8380 | 0.1159 | 0.077* | |
H8 | 0.4479 | 0.8031 | 0.0799 | 0.077* | |
H9 | 0.3107 | 0.7358 | 0.0529 | 0.077* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co | 0.0272 (2) | 0.0454 (2) | 0.0364 (2) | −0.0027 (1) | 0.0083 (1) | −0.0044 (1) |
S1 | 0.0338 (3) | 0.0553 (4) | 0.0508 (4) | −0.0086 (3) | 0.0139 (3) | −0.0163 (3) |
S2 | 0.0373 (3) | 0.0557 (4) | 0.0534 (4) | −0.0049 (3) | 0.0132 (3) | −0.0197 (3) |
S3 | 0.0382 (3) | 0.0637 (5) | 0.0463 (4) | 0.0018 (3) | 0.0063 (3) | 0.0058 (3) |
S4 | 0.0336 (3) | 0.0578 (4) | 0.0557 (4) | −0.0088 (3) | 0.0047 (3) | 0.0004 (3) |
S5 | 0.0403 (3) | 0.0631 (4) | 0.0390 (3) | 0.0037 (3) | 0.0131 (3) | −0.0069 (3) |
S6 | 0.0434 (3) | 0.0545 (4) | 0.0382 (3) | 0.0020 (3) | 0.0127 (3) | −0.0008 (3) |
O1 | 0.0362 (9) | 0.071 (1) | 0.073 (1) | −0.0049 (9) | 0.0259 (9) | −0.020 (1) |
O2 | 0.066 (1) | 0.055 (1) | 0.067 (1) | −0.007 (1) | 0.032 (1) | 0.007 (1) |
O3 | 0.047 (1) | 0.056 (1) | 0.060 (1) | 0.011 (1) | 0.008 (1) | −0.008 (1) |
C1 | 0.032 (1) | 0.051 (1) | 0.050 (1) | −0.001 (1) | 0.012 (1) | −0.006 (1) |
C2 | 0.041 (1) | 0.049 (2) | 0.051 (2) | 0.000 (1) | 0.020 (1) | −0.001 (1) |
C3 | 0.031 (1) | 0.048 (1) | 0.047 (1) | −0.003 (1) | 0.009 (1) | −0.008 (1) |
C4 | 0.034 (1) | 0.086 (2) | 0.104 (3) | −0.011 (2) | 0.028 (2) | −0.017 (2) |
C5 | 0.114 (3) | 0.065 (2) | 0.065 (2) | 0.012 (2) | 0.051 (2) | 0.016 (2) |
C6 | 0.065 (2) | 0.057 (2) | 0.070 (2) | 0.008 (2) | −0.002 (2) | −0.001 (2) |
Geometric parameters (Å, º) top
Co—S1 | 2.2746 (7) | O2—C2 | 1.310 (3) |
Co—S2 | 2.2688 (7) | O2—C5 | 1.459 (4) |
Co—S3 | 2.2623 (8) | O3—C3 | 1.317 (3) |
Co—S4 | 2.2731 (7) | O3—C6 | 1.446 (3) |
Co—S5 | 2.2742 (7) | C4—H1 | 0.950 |
Co—S6 | 2.2668 (7) | C4—H2 | 0.950 |
S1—C1 | 1.682 (3) | C4—H3 | 0.950 |
S2—C1 | 1.684 (3) | C5—H4 | 0.950 |
S3—C2 | 1.682 (3) | C5—H5 | 0.950 |
S4—C2 | 1.690 (3) | C5—H6 | 0.950 |
S5—C3 | 1.686 (3) | C6—H7 | 0.950 |
S6—C3 | 1.683 (3) | C6—H8 | 0.950 |
O1—C1 | 1.321 (3) | C6—H9 | 0.950 |
O1—C4 | 1.446 (3) | | |
| | | |
S1···O2i | 3.557 (2) | O2···C4ii | 3.345 (4) |
O1···O2i | 3.591 (3) | O3···C4iv | 3.449 (4) |
O1···O3ii | 3.577 (3) | O3···C5v | 3.335 (4) |
O1···C5iii | 3.353 (4) | C3···C4iv | 3.487 (4) |
| | | |
S1—Co—S2 | 76.69 (3) | S2—C1—O1 | 119.4 (2) |
S1—Co—S3 | 93.40 (3) | S3—C2—S4 | 113.2 (2) |
S1—Co—S4 | 166.57 (3) | S3—C2—O2 | 126.8 (2) |
S1—Co—S5 | 94.38 (3) | S4—C2—O2 | 120.0 (2) |
S1—Co—S6 | 96.20 (3) | S5—C3—S6 | 113.4 (2) |
S2—Co—S3 | 95.33 (3) | S5—C3—O3 | 119.7 (2) |
S2—Co—S4 | 94.97 (3) | S6—C3—O3 | 126.8 (2) |
S2—Co—S5 | 166.68 (3) | O1—C4—H1 | 108.9 |
S2—Co—S6 | 94.29 (3) | O1—C4—H2 | 110.2 |
S3—Co—S4 | 76.71 (3) | H1—C4—H2 | 109.5 |
S3—Co—S5 | 95.05 (3) | O1—C4—H3 | 109.3 |
S3—Co—S6 | 167.74 (3) | H1—C4—H3 | 109.5 |
S4—Co—S5 | 95.52 (3) | H2—C4—H3 | 109.5 |
S4—Co—S6 | 94.90 (3) | O2—C5—H4 | 110.3 |
S5—Co—S6 | 76.66 (3) | O2—C5—H5 | 109.2 |
Co—S1—C1 | 84.7 (1) | H4—C5—H5 | 109.5 |
Co—S2—C1 | 84.9 (1) | O2—C5—H6 | 108.8 |
Co—S3—C2 | 85.3 (1) | H4—C5—H6 | 109.5 |
Co—S4—C2 | 84.8 (1) | H5—C5—H6 | 109.5 |
Co—S5—C3 | 84.8 (1) | O3—C6—H7 | 110.1 |
Co—S6—C3 | 85.1 (1) | O3—C6—H8 | 109.1 |
C1—O1—C4 | 118.8 (2) | H7—C6—H8 | 109.5 |
C2—O2—C5 | 117.2 (2) | O3—C6—H9 | 109.2 |
C3—O3—C6 | 118.8 (2) | H7—C6—H9 | 109.5 |
S1—C1—S2 | 113.7 (2) | H8—C6—H9 | 109.5 |
S1—C1—O1 | 126.9 (2) | | |
Symmetry codes: (i) −x+3/2, y+1/2, −z+1/2; (ii) −x+3/2, y−1/2, −z+1/2; (iii) x+1/2, −y+1/2, z−1/2; (iv) x−1, y, z; (v) −x+1, −y+1, −z+1. |