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Acta Crystallogr Sect E Struct Rep Online. 2009 December 1; 65(Pt 12): m1612.
Published online 2009 November 21. doi:  10.1107/S1600536809048466
PMCID: PMC2971922

[(Z)-O-Ethyl-N-(o-tol­yl)thio­carbamato-κS](triphenyl­phosphine-κP)gold(I)

Abstract

The title compound, [Au(C10H12NOS)(C18H15P)], features a linear geometry for the Au atom defined by the S and P donor atoms. A small deviation from the ideal geometry is noted and is ascribed to an intra­molecular Au(...)O contact [2.936 (4) Å]. Inversion dimers are formed in the crystal structure mediated by C—H(...)π inter­actions between centrosymmetrically related o-tolyl residues [C(...)Cg = 3.532 (6) Å].

Related literature

For structural systematics and luminescence properties of phosphinegold(I) carbonimidothio­ates, see: Ho et al. (2006 [triangle]); Ho & Tiekink (2007 [triangle]); Kuan et al. (2008 [triangle]). For the synthesis, see Hall et al. (1993 [triangle]).

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Object name is e-65-m1612-scheme1.jpg

Experimental

Crystal data

  • [Au(C10H12NOS)(C18H15P)]
  • M r = 653.50
  • Triclinic, An external file that holds a picture, illustration, etc.
Object name is e-65-m1612-efi1.jpg
  • a = 9.3378 (6) Å
  • b = 10.1665 (6) Å
  • c = 13.9711 (8) Å
  • α = 95.514 (1)°
  • β = 103.371 (1)°
  • γ = 98.334 (1)°
  • V = 1265.11 (13) Å3
  • Z = 2
  • Mo Kα radiation
  • μ = 5.98 mm−1
  • T = 223 K
  • 0.24 × 0.13 × 0.03 mm

Data collection

  • Bruker SMART CCD diffractometer
  • Absorption correction: multi-scan (SADABS; Bruker, 2000 [triangle]) T min = 0.311, T max = 1
  • 8823 measured reflections
  • 5772 independent reflections
  • 5279 reflections with I > 2σ(I)
  • R int = 0.023

Refinement

  • R[F 2 > 2σ(F 2)] = 0.031
  • wR(F 2) = 0.104
  • S = 1.07
  • 5772 reflections
  • 299 parameters
  • H-atom parameters constrained
  • Δρmax = 1.62 e Å−3
  • Δρmin = −1.26 e Å−3

Data collection: SMART (Bruker, 2000 [triangle]); cell refinement: SAINT (Bruker, 2000 [triangle]); data reduction: SAINT; program(s) used to solve structure: PATTY in DIRDIF92 (Beurskens et al., 1992 [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 [triangle]); molecular graphics: DIAMOND (Brandenburg, 2006 [triangle]); software used to prepare material for publication: publCIF (Westrip, 2009 [triangle]).

Table 1
Selected geometric parameters (Å, °)

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809048466/sj2686sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809048466/sj2686Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Acknowledgments

The National University of Singapore (grant No. R-143–000–213–112) is thanked for support.

supplementary crystallographic information

Comment

The title compound, Ph3Au[SC(OEt)N(o-tolyl), (I), was synthesized during the course of systematic studies of phosphinegold(I) thiocarbamides (Ho et al. 2006; Ho & Tiekink, 2007; Kuan et al., 2008)..

The gold atom in (I) exists in a linear geometry defined by an S,P donor set, Table 1 and Fig. 1. The small deviation from linearity is due to the close approach of the O1 atom to Au [Au···O = 2.936 (4) Å]. The anion, having C1—S1 = 1.768 (5) Å and C1N1 = 1.254 (6) Å, coordinates as a thiolate ligand. The configuration about the C1N1 double bond is Z.

In the crystal structure of (I), supramolecular dimers are formed between centrosymmetric pairs of o-tolyl residues owing to the presence of C—H···π interactions whereby the π system is defined by the (C2–C7) ring; C8–H8c···Cgi = 2.67 Å, C8···Cgi = 3.532 (6) Å with an angle at H8c = 148 ° for i: -1 - x, 1 - y, -z.

Experimental

Compound (I) was prepared following the standard literature procedure from the reaction of Ph3AuCl and EtOC(S)N(H)(o-tolyl) in the presence of base (Hall et al., 1993).

Refinement

The H atoms were geometrically placed (C—H = 0.94–0.98 Å) and refined as riding with Uiso(H) = 1.2–1.5Ueq(C). The maximum and minimum residual electron density peaks of 1.62 and 1.26 e Å-3, respectively, were located 0.81 Å and 0.92 Å from the Au atom.

Figures

Fig. 1.
Molecular structure of (I) showing atom-labelling scheme and displacement ellipsoids at the 50% probability level.
Fig. 2.
The supramolecular dimer in (I) mediated by C—H···π contacts (purple dashed lines). Colour code: Au, orange; S, yellow; P, pink; O, red; N, blue; C, grey; and H, green.

Crystal data

[Au(C10H12NOS)(C18H15P)]Z = 2
Mr = 653.50F(000) = 640
Triclinic, P1Dx = 1.716 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71069 Å
a = 9.3378 (6) ÅCell parameters from 5740 reflections
b = 10.1665 (6) Åθ = 2.3–29.9°
c = 13.9711 (8) ŵ = 5.98 mm1
α = 95.514 (1)°T = 223 K
β = 103.371 (1)°Block, colourless
γ = 98.334 (1)°0.24 × 0.13 × 0.03 mm
V = 1265.11 (13) Å3

Data collection

Bruker SMART CCD diffractometer5772 independent reflections
Radiation source: fine-focus sealed tube5279 reflections with I > 2σ(I)
graphiteRint = 0.023
ω scansθmax = 27.5°, θmin = 1.5°
Absorption correction: multi-scan (SADABS; Bruker, 2000)h = −12→11
Tmin = 0.311, Tmax = 1k = −10→13
8823 measured reflectionsl = −17→18

Refinement

Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.104H-atom parameters constrained
S = 1.07w = 1/[σ2(Fo2) + (0.0692P)2] where P = (Fo2 + 2Fc2)/3
5772 reflections(Δ/σ)max = 0.001
299 parametersΔρmax = 1.62 e Å3
0 restraintsΔρmin = −1.26 e Å3

Special details

Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'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 > 2σ(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)

xyzUiso*/Ueq
Au0.147930 (18)0.358507 (16)0.308910 (12)0.03424 (8)
S1−0.00461 (14)0.49405 (12)0.22765 (9)0.0352 (2)
P10.28887 (13)0.21714 (12)0.38273 (9)0.0305 (2)
O1−0.1318 (4)0.2462 (3)0.1600 (3)0.0419 (8)
N1−0.2434 (5)0.3967 (4)0.0724 (3)0.0392 (9)
C1−0.1424 (5)0.3740 (5)0.1420 (3)0.0340 (9)
C2−0.2509 (5)0.5300 (5)0.0506 (4)0.0368 (10)
C3−0.3452 (5)0.6059 (5)0.0885 (3)0.0375 (10)
C4−0.3575 (6)0.7297 (5)0.0590 (4)0.0435 (11)
H4−0.41980.78130.08400.052*
C5−0.2799 (6)0.7804 (6)−0.0070 (4)0.0483 (13)
H5−0.28930.8658−0.02560.058*
C6−0.1902 (6)0.7060 (6)−0.0448 (4)0.0447 (12)
H6−0.13900.7395−0.09030.054*
C7−0.1747 (5)0.5813 (6)−0.0160 (4)0.0412 (11)
H7−0.11200.5307−0.04170.049*
C8−0.4332 (6)0.5472 (6)0.1575 (4)0.0461 (12)
H8A−0.49310.61070.17650.069*
H8B−0.36480.52890.21640.069*
H8C−0.49810.46450.12380.069*
C9−0.2431 (6)0.1389 (5)0.0974 (4)0.0476 (12)
H9A−0.19960.05720.09230.057*
H9B−0.27350.16370.03050.057*
C10−0.3760 (7)0.1122 (7)0.1382 (5)0.0568 (15)
H10A−0.44840.04000.09520.085*
H10B−0.42030.19250.14200.085*
H10C−0.34620.08660.20400.085*
C110.4873 (5)0.2811 (5)0.4272 (4)0.0336 (9)
C120.5675 (6)0.2763 (5)0.5233 (4)0.0425 (11)
H120.51660.24420.56940.051*
C130.7199 (6)0.3175 (6)0.5527 (4)0.0490 (13)
H130.77240.31390.61820.059*
C140.7945 (6)0.3639 (6)0.4854 (5)0.0523 (14)
H140.89890.39020.50470.063*
C150.7178 (6)0.3723 (6)0.3895 (5)0.0509 (13)
H150.76970.40560.34430.061*
C160.5622 (6)0.3310 (5)0.3600 (4)0.0449 (11)
H160.50920.33720.29510.054*
C170.2775 (5)0.0655 (4)0.2989 (3)0.0317 (9)
C180.3943 (6)−0.0073 (5)0.3093 (4)0.0413 (11)
H180.48320.02410.35870.050*
C190.3800 (7)−0.1259 (6)0.2472 (4)0.0479 (13)
H190.4599−0.17360.25340.058*
C200.2469 (8)−0.1739 (6)0.1757 (5)0.0550 (14)
H200.2355−0.25590.13510.066*
C210.1319 (7)−0.1011 (7)0.1645 (5)0.0578 (15)
H210.0427−0.13310.11550.069*
C220.1467 (6)0.0183 (6)0.2245 (4)0.0436 (11)
H220.06850.06820.21530.052*
C230.2305 (5)0.1605 (5)0.4895 (3)0.0328 (9)
C240.2240 (6)0.0302 (5)0.5088 (4)0.0389 (10)
H240.2465−0.03480.46470.047*
C250.1840 (6)−0.0054 (6)0.5941 (4)0.0478 (12)
H250.1777−0.09490.60680.057*
C260.1532 (6)0.0910 (6)0.6604 (4)0.0467 (12)
H260.12880.06700.71880.056*
C270.1583 (7)0.2195 (6)0.6411 (4)0.0502 (13)
H270.13700.28430.68600.060*
C280.1950 (6)0.2562 (5)0.5551 (4)0.0425 (11)
H280.19590.34490.54120.051*

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Au0.03477 (12)0.03251 (12)0.03386 (12)0.01184 (8)0.00062 (8)0.00697 (7)
S10.0354 (6)0.0300 (5)0.0369 (6)0.0114 (4)−0.0012 (5)0.0052 (4)
P10.0305 (5)0.0294 (6)0.0300 (6)0.0095 (4)0.0012 (4)0.0054 (4)
O10.0446 (19)0.0308 (17)0.0437 (19)0.0065 (14)−0.0023 (15)0.0060 (14)
N10.038 (2)0.037 (2)0.041 (2)0.0108 (17)0.0020 (17)0.0072 (17)
C10.035 (2)0.030 (2)0.036 (2)0.0089 (18)0.0053 (19)0.0039 (18)
C20.028 (2)0.040 (3)0.036 (2)0.0070 (19)−0.0033 (18)0.0013 (19)
C30.039 (2)0.041 (3)0.030 (2)0.011 (2)0.0010 (19)0.0030 (19)
C40.044 (3)0.044 (3)0.040 (3)0.012 (2)0.005 (2)−0.001 (2)
C50.052 (3)0.038 (3)0.047 (3)0.003 (2)0.000 (2)0.008 (2)
C60.044 (3)0.045 (3)0.043 (3)0.004 (2)0.004 (2)0.012 (2)
C70.034 (2)0.047 (3)0.043 (3)0.016 (2)0.004 (2)0.007 (2)
C80.048 (3)0.053 (3)0.039 (3)0.015 (2)0.011 (2)0.005 (2)
C90.053 (3)0.031 (2)0.050 (3)0.007 (2)−0.002 (2)−0.001 (2)
C100.047 (3)0.053 (3)0.065 (4)0.005 (3)0.002 (3)0.013 (3)
C110.030 (2)0.029 (2)0.038 (2)0.0040 (17)0.0017 (18)0.0047 (18)
C120.042 (3)0.038 (3)0.041 (3)0.000 (2)0.002 (2)0.005 (2)
C130.039 (3)0.042 (3)0.052 (3)0.005 (2)−0.013 (2)0.001 (2)
C140.034 (3)0.038 (3)0.077 (4)0.000 (2)0.002 (3)0.004 (3)
C150.046 (3)0.040 (3)0.068 (4)−0.002 (2)0.023 (3)0.007 (3)
C160.047 (3)0.041 (3)0.047 (3)0.010 (2)0.010 (2)0.010 (2)
C170.033 (2)0.028 (2)0.034 (2)0.0051 (17)0.0085 (18)0.0054 (17)
C180.046 (3)0.041 (3)0.036 (2)0.009 (2)0.008 (2)0.003 (2)
C190.063 (4)0.039 (3)0.049 (3)0.016 (3)0.023 (3)0.007 (2)
C200.075 (4)0.039 (3)0.051 (3)0.005 (3)0.023 (3)−0.006 (2)
C210.057 (3)0.058 (4)0.047 (3)−0.002 (3)0.002 (3)−0.007 (3)
C220.036 (2)0.049 (3)0.037 (3)0.001 (2)0.000 (2)−0.001 (2)
C230.032 (2)0.036 (2)0.031 (2)0.0124 (18)0.0045 (17)0.0039 (18)
C240.044 (3)0.037 (2)0.039 (3)0.014 (2)0.009 (2)0.010 (2)
C250.056 (3)0.045 (3)0.046 (3)0.010 (2)0.015 (2)0.013 (2)
C260.044 (3)0.058 (3)0.041 (3)0.010 (2)0.014 (2)0.010 (2)
C270.050 (3)0.059 (4)0.042 (3)0.014 (3)0.016 (2)−0.007 (3)
C280.047 (3)0.037 (3)0.045 (3)0.015 (2)0.011 (2)−0.001 (2)

Geometric parameters (Å, °)

Au—S12.3105 (11)C12—C131.375 (7)
Au—P12.2509 (11)C12—H120.9400
S1—C11.768 (5)C13—C141.373 (9)
P1—C111.812 (5)C13—H130.9400
P1—C231.817 (5)C14—C151.382 (9)
P1—C171.819 (5)C14—H140.9400
O1—C11.360 (6)C15—C161.403 (8)
O1—C91.450 (6)C15—H150.9400
N1—C11.254 (6)C16—H160.9400
N1—C21.425 (6)C17—C181.392 (7)
C2—C71.391 (7)C17—C221.396 (6)
C2—C31.410 (7)C18—C191.386 (8)
C3—C41.374 (7)C18—H180.9400
C3—C81.514 (7)C19—C201.392 (9)
C4—C51.390 (8)C19—H190.9400
C4—H40.9400C20—C211.379 (9)
C5—C61.366 (8)C20—H200.9400
C5—H50.9400C21—C221.377 (8)
C6—C71.384 (7)C21—H210.9400
C6—H60.9400C22—H220.9400
C7—H70.9400C23—C241.372 (7)
C8—H8A0.9700C23—C281.401 (7)
C8—H8B0.9700C24—C251.393 (7)
C8—H8C0.9700C24—H240.9400
C9—C101.482 (9)C25—C261.390 (8)
C9—H9A0.9800C25—H250.9400
C9—H9B0.9800C26—C271.356 (9)
C10—H10A0.9700C26—H260.9400
C10—H10B0.9700C27—C281.392 (8)
C10—H10C0.9700C27—H270.9400
C11—C161.387 (7)C28—H280.9400
C11—C121.387 (7)
P1—Au—S1177.00 (4)C13—C12—C11121.4 (5)
C1—S1—Au101.39 (16)C13—C12—H12119.3
C11—P1—C23105.3 (2)C11—C12—H12119.3
C11—P1—C17104.4 (2)C14—C13—C12119.4 (5)
C23—P1—C17105.6 (2)C14—C13—H13120.3
C11—P1—Au116.15 (15)C12—C13—H13120.3
C23—P1—Au112.80 (15)C13—C14—C15120.7 (5)
C17—P1—Au111.68 (15)C13—C14—H14119.6
C1—O1—C9117.5 (4)C15—C14—H14119.6
C1—N1—C2120.8 (4)C14—C15—C16119.7 (5)
N1—C1—O1120.6 (4)C14—C15—H15120.1
N1—C1—S1127.0 (4)C16—C15—H15120.1
O1—C1—S1112.4 (3)C11—C16—C15119.5 (5)
C7—C2—C3119.5 (5)C11—C16—H16120.2
C7—C2—N1119.5 (5)C15—C16—H16120.2
C3—C2—N1120.7 (5)C18—C17—C22119.2 (5)
C4—C3—C2118.4 (5)C18—C17—P1121.5 (4)
C4—C3—C8122.2 (5)C22—C17—P1119.3 (4)
C2—C3—C8119.3 (5)C19—C18—C17120.4 (5)
C3—C4—C5121.6 (5)C19—C18—H18119.8
C3—C4—H4119.2C17—C18—H18119.8
C5—C4—H4119.2C18—C19—C20119.8 (6)
C6—C5—C4119.9 (5)C18—C19—H19120.1
C6—C5—H5120.1C20—C19—H19120.1
C4—C5—H5120.1C21—C20—C19119.9 (5)
C5—C6—C7120.0 (5)C21—C20—H20120.0
C5—C6—H6120.0C19—C20—H20120.0
C7—C6—H6120.0C22—C21—C20120.5 (6)
C6—C7—C2120.6 (5)C22—C21—H21119.7
C6—C7—H7119.7C20—C21—H21119.7
C2—C7—H7119.7C21—C22—C17120.2 (5)
C3—C8—H8A109.5C21—C22—H22119.9
C3—C8—H8B109.5C17—C22—H22119.9
H8A—C8—H8B109.5C24—C23—C28119.6 (5)
C3—C8—H8C109.5C24—C23—P1122.8 (4)
H8A—C8—H8C109.5C28—C23—P1117.6 (4)
H8B—C8—H8C109.5C23—C24—C25119.9 (5)
O1—C9—C10111.1 (5)C23—C24—H24120.1
O1—C9—H9A109.4C25—C24—H24120.1
C10—C9—H9A109.4C26—C25—C24120.2 (5)
O1—C9—H9B109.4C26—C25—H25119.9
C10—C9—H9B109.4C24—C25—H25119.9
H9A—C9—H9B108.0C27—C26—C25120.1 (5)
C9—C10—H10A109.5C27—C26—H26119.9
C9—C10—H10B109.5C25—C26—H26119.9
H10A—C10—H10B109.5C26—C27—C28120.4 (5)
C9—C10—H10C109.5C26—C27—H27119.8
H10A—C10—H10C109.5C28—C27—H27119.8
H10B—C10—H10C109.5C27—C28—C23119.8 (5)
C16—C11—C12119.2 (5)C27—C28—H28120.1
C16—C11—P1117.8 (4)C23—C28—H28120.1
C12—C11—P1123.0 (4)
C2—N1—C1—O1−177.2 (4)C12—C11—C16—C151.7 (8)
C2—N1—C1—S14.3 (7)P1—C11—C16—C15−175.3 (4)
C9—O1—C1—N1−1.4 (7)C14—C15—C16—C11−0.5 (8)
C9—O1—C1—S1177.3 (4)C11—P1—C17—C1826.2 (4)
Au—S1—C1—N1−171.6 (4)C23—P1—C17—C18−84.6 (4)
Au—S1—C1—O19.8 (4)Au—P1—C17—C18152.4 (4)
C1—N1—C2—C789.5 (6)C11—P1—C17—C22−156.2 (4)
C1—N1—C2—C3−96.3 (6)C23—P1—C17—C2293.0 (4)
C7—C2—C3—C4−0.7 (7)Au—P1—C17—C22−29.9 (4)
N1—C2—C3—C4−174.9 (4)C22—C17—C18—C19−0.7 (7)
C7—C2—C3—C8177.4 (5)P1—C17—C18—C19177.0 (4)
N1—C2—C3—C83.1 (7)C17—C18—C19—C20−1.5 (8)
C2—C3—C4—C50.2 (8)C18—C19—C20—C212.3 (9)
C8—C3—C4—C5−177.8 (5)C19—C20—C21—C22−0.9 (10)
C3—C4—C5—C60.7 (8)C20—C21—C22—C17−1.3 (9)
C4—C5—C6—C7−1.1 (8)C18—C17—C22—C212.1 (8)
C5—C6—C7—C20.6 (8)P1—C17—C22—C21−175.6 (4)
C3—C2—C7—C60.3 (7)C11—P1—C23—C24−93.8 (4)
N1—C2—C7—C6174.6 (5)C17—P1—C23—C2416.3 (5)
C1—O1—C9—C10−88.1 (6)Au—P1—C23—C24138.5 (4)
C23—P1—C11—C16179.7 (4)C11—P1—C23—C2884.5 (4)
C17—P1—C11—C1668.7 (4)C17—P1—C23—C28−165.4 (4)
Au—P1—C11—C16−54.7 (4)Au—P1—C23—C28−43.2 (4)
C23—P1—C11—C122.8 (5)C28—C23—C24—C25−0.8 (8)
C17—P1—C11—C12−108.2 (4)P1—C23—C24—C25177.5 (4)
Au—P1—C11—C12128.4 (4)C23—C24—C25—C26−1.1 (8)
C16—C11—C12—C13−1.3 (8)C24—C25—C26—C271.7 (9)
P1—C11—C12—C13175.5 (4)C25—C26—C27—C28−0.3 (9)
C11—C12—C13—C14−0.3 (9)C26—C27—C28—C23−1.6 (9)
C12—C13—C14—C151.4 (9)C24—C23—C28—C272.2 (8)
C13—C14—C15—C16−1.0 (9)P1—C23—C28—C27−176.2 (4)

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: SJ2686).

References

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