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The title compound, [Cr(C5H10S)(CO)5], comprises a meth­yl(n-propyl­sulfan­yl)carbene ligand coordinated to a penta­carbonyl­chromium fragment, with the Cr atom in an octa­hedral coordination.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806022902/tk2051sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806022902/tk2051Isup2.hkl
Contains datablock I

CCDC reference: 613835

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.032
  • wR factor = 0.077
  • Data-to-parameter ratio = 17.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT230_ALERT_2_C Hirshfeld Test Diff for O4 - C4 .. 5.52 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cr1 - C2 .. 8.67 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cr1 - C3 .. 7.38 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cr1 - C4 .. 9.58 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cr1 - C5 .. 9.25 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cr1 - C6 .. 8.70 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cr1 - C11 .. 5.99 su
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 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 7 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 1 ALERT type 4 Improvement, methodology, query or suggestion
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Author Response: MWE and JE are students both involved in synthesis of the title compound. ES and UEIH are students involved in solving the crystal structure. HGR is the supervisor of all of the above, while CE is the crystallographer and author of the paper.

1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP for Windows (Farrugia, 1997); software used to prepare material for publication: X-SEED (Barbour, 2001).

Pentacarbonyl[methyl(n-propylsulfanyl)carbene]chromium(0) top
Crystal data top
[Cr(C5H10S)(CO)5]Z = 2
Mr = 294.24F(000) = 300
Triclinic, P1Dx = 1.546 Mg m3
a = 6.1320 (7) ÅMo Kα radiation, λ = 0.71073 Å
b = 8.4685 (9) ÅCell parameters from 3334 reflections
c = 12.6187 (14) Åθ = 2.5–26.8°
α = 77.264 (2)°µ = 1.07 mm1
β = 81.530 (2)°T = 173 K
γ = 87.878 (2)°Needle, dark red
V = 632.17 (12) Å30.30 × 0.10 × 0.10 mm
Data collection top
Bruker APEX CCD area-detector
diffractometer
2661 independent reflections
Radiation source: fine-focus sealed tube2434 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.017
ω scansθmax = 26.8°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Bruker, 2001)
h = 77
Tmin = 0.764, Tmax = 0.900k = 1010
6077 measured reflectionsl = 1515
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)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.077H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.0352P)2 + 0.4906P]
where P = (Fo2 + 2Fc2)/3
2661 reflections(Δ/σ)max = 0.001
156 parametersΔρmax = 0.42 e Å3
0 restraintsΔρmin = 0.25 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
Cr10.67779 (5)0.77155 (3)0.69137 (2)0.01307 (10)
S110.90792 (8)0.50686 (6)0.86126 (4)0.01865 (13)
C131.0342 (3)0.3066 (2)0.89046 (16)0.0186 (4)
H13A1.00660.26160.97060.022*
H13B0.96260.23440.85410.022*
O40.9930 (2)0.82533 (17)0.47582 (12)0.0242 (3)
O20.3833 (2)0.71068 (18)0.91198 (12)0.0238 (3)
O60.4630 (3)1.09912 (18)0.61733 (12)0.0281 (3)
O30.3520 (3)0.60696 (19)0.59040 (13)0.0287 (4)
C50.8784 (3)0.8767 (2)0.75374 (16)0.0189 (4)
O50.9950 (3)0.94255 (19)0.79162 (14)0.0316 (4)
C40.8750 (3)0.8043 (2)0.55667 (16)0.0176 (4)
C20.4906 (3)0.7344 (2)0.82814 (16)0.0168 (4)
C151.3835 (3)0.1437 (2)0.89515 (18)0.0232 (4)
H15A1.35800.11830.97560.035*
H15B1.54240.14760.86950.035*
H15C1.31640.06000.86790.035*
C30.4739 (3)0.6682 (2)0.62805 (16)0.0183 (4)
C110.8242 (3)0.5511 (2)0.73709 (15)0.0149 (4)
C60.5424 (3)0.9748 (2)0.64443 (16)0.0187 (4)
C120.8577 (3)0.4250 (2)0.66936 (17)0.0204 (4)
H12A1.00790.38130.67010.031*
H12B0.83590.47390.59370.031*
H12C0.75140.33740.70000.031*
C141.2805 (3)0.3070 (2)0.85240 (19)0.0254 (5)
H14A1.35040.39180.87880.030*
H14B1.30820.33330.77120.030*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cr10.01300 (16)0.01363 (16)0.01188 (16)0.00084 (11)0.00164 (11)0.00153 (11)
S110.0243 (3)0.0171 (2)0.0153 (2)0.00752 (19)0.00593 (19)0.00446 (18)
C130.0215 (10)0.0145 (9)0.0183 (9)0.0048 (7)0.0029 (8)0.0008 (7)
O40.0272 (8)0.0227 (7)0.0203 (8)0.0008 (6)0.0057 (6)0.0055 (6)
O20.0240 (8)0.0249 (8)0.0200 (8)0.0006 (6)0.0033 (6)0.0042 (6)
O60.0317 (9)0.0241 (8)0.0253 (8)0.0092 (7)0.0054 (7)0.0009 (6)
O30.0281 (8)0.0325 (8)0.0272 (8)0.0061 (7)0.0112 (7)0.0041 (7)
C50.0213 (10)0.0164 (9)0.0173 (10)0.0026 (8)0.0022 (8)0.0008 (8)
O50.0326 (9)0.0292 (8)0.0370 (9)0.0060 (7)0.0134 (7)0.0092 (7)
C40.0204 (10)0.0131 (9)0.0200 (10)0.0015 (7)0.0049 (8)0.0041 (7)
C20.0168 (9)0.0142 (9)0.0194 (10)0.0022 (7)0.0042 (8)0.0031 (7)
C150.0199 (10)0.0194 (10)0.0306 (11)0.0044 (8)0.0074 (9)0.0043 (8)
C30.0169 (10)0.0198 (10)0.0159 (9)0.0015 (8)0.0020 (8)0.0001 (8)
C110.0116 (9)0.0180 (9)0.0139 (9)0.0018 (7)0.0005 (7)0.0019 (7)
C60.0182 (10)0.0228 (10)0.0137 (9)0.0003 (8)0.0012 (7)0.0018 (8)
C120.0230 (10)0.0193 (10)0.0211 (10)0.0031 (8)0.0061 (8)0.0080 (8)
C140.0185 (10)0.0192 (10)0.0353 (12)0.0025 (8)0.0035 (9)0.0002 (9)
Geometric parameters (Å, º) top
Cr1—C61.895 (2)O6—C61.147 (2)
Cr1—C21.897 (2)O3—C31.138 (2)
Cr1—C51.898 (2)C5—O51.139 (3)
Cr1—C41.908 (2)C15—C141.520 (3)
Cr1—C31.911 (2)C15—H15A0.9800
Cr1—C112.0442 (19)C15—H15B0.9800
S11—C111.6802 (19)C15—H15C0.9800
S11—C131.8229 (19)C11—C121.499 (3)
C13—C141.516 (3)C12—H12A0.9800
C13—H13A0.9900C12—H12B0.9800
C13—H13B0.9900C12—H12C0.9800
O4—C41.144 (2)C14—H14A0.9900
O2—C21.142 (2)C14—H14B0.9900
C6—Cr1—C291.42 (8)O2—C2—Cr1177.97 (17)
C6—Cr1—C588.79 (8)C14—C15—H15A109.5
C2—Cr1—C588.77 (8)C14—C15—H15B109.5
C6—Cr1—C490.49 (8)H15A—C15—H15B109.5
C2—Cr1—C4177.74 (8)C14—C15—H15C109.5
C5—Cr1—C490.07 (8)H15A—C15—H15C109.5
C6—Cr1—C390.47 (8)H15B—C15—H15C109.5
C2—Cr1—C391.22 (8)O3—C3—Cr1179.8 (2)
C5—Cr1—C3179.26 (8)C12—C11—S11117.75 (14)
C4—Cr1—C389.98 (8)C12—C11—Cr1124.96 (13)
C6—Cr1—C11178.18 (8)Cr1—C11—S11117.27 (10)
C2—Cr1—C1189.98 (8)O6—C6—Cr1178.59 (18)
C5—Cr1—C1192.40 (8)C11—C12—H12A109.5
C4—Cr1—C1188.14 (8)C11—C12—H12B109.5
C3—Cr1—C1188.34 (8)H12A—C12—H12B109.5
C11—S11—C13112.20 (9)C11—C12—H12C109.5
C14—C13—S11113.43 (14)H12A—C12—H12C109.5
C14—C13—H13A108.9H12B—C12—H12C109.5
S11—C13—H13A108.9C13—C14—C15111.23 (17)
C14—C13—H13B108.9C13—C14—H14A109.4
S11—C13—H13B108.9C15—C14—H14A109.4
H13A—C13—H13B107.7C13—C14—H14B109.4
O5—C5—Cr1178.36 (18)C15—C14—H14B109.4
O4—C4—Cr1179.38 (17)H14A—C14—H14B108.0
C11—S11—C13—C1489.24 (17)S11—C11—Cr1—C539.70 (12)
C13—S11—C11—C121.15 (18)S11—C11—Cr1—C4129.69 (11)
C13—S11—C11—Cr1179.85 (9)S11—C11—Cr1—C3140.28 (11)
S11—C13—C14—C15170.53 (15)S11—C11—Cr1—C249.06 (11)
 

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