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The mol­ecules of the title complex, Et3PAu[SC(OMe)=N(C6H4Cl-4)] or [Au(C8H7ClNOS)(C6H15P)], involve the Au atom with linear coordination [Au—P = 2.2584 (10) Å, Au—S = 2.3156 (10)Å and P—Au—S = 178.32 (4)°] and are linked into centrosymmetric dimers via secondary Au...S inter­actions [3.7616 (11) Å].

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807011713/ya2047sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807011713/ya2047Isup2.hkl
Contains datablock I

CCDC reference: 643679

Key indicators

  • Single-crystal X-ray study
  • T = 223 K
  • Mean [sigma](C-C)= 0.006 Å
  • R factor = 0.036
  • wR factor = 0.089
  • Data-to-parameter ratio = 28.9

checkCIF/PLATON results

No syntax errors found


No errors found in this datablock

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: PATTY in DIRDIF92 (Beurskens et al., 1992); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

[O-Methyl N-(4-chlorophenyl)thiocarbamato-κS](triethylphosphine-κP)gold(I) top
Crystal data top
[Au(C8H7ClNOS)(C6H15P)]Dx = 1.901 Mg m3
Mr = 515.77Mo Kα radiation, λ = 0.71069 Å
Tetragonal, P4/nCell parameters from 6061 reflections
Hall symbol: -P 4aθ = 2.6–28.0°
a = 21.5192 (9) ŵ = 8.51 mm1
c = 7.7834 (5) ÅT = 223 K
V = 3604.3 (3) Å3Needle, colourless
Z = 80.32 × 0.06 × 0.03 mm
F(000) = 1984
Data collection top
Bruker SMART CCD
diffractometer
5255 independent reflections
Radiation source: fine-focus sealed tube3864 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.067
ω scansθmax = 30.0°, θmin = 1.3°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 3029
Tmin = 0.185, Tmax = 0.775k = 3022
29353 measured reflectionsl = 910
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)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.089H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.0432P)2 + 0.245P]
where P = (Fo2 + 2Fc2)/3
5255 reflections(Δ/σ)max = 0.001
182 parametersΔρmax = 1.68 e Å3
0 restraintsΔρmin = 0.87 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
Au0.059321 (8)0.434377 (8)0.06604 (2)0.04180 (7)
Cl10.19082 (6)0.68489 (6)0.81205 (15)0.0596 (3)
S10.09847 (5)0.49690 (5)0.15054 (14)0.0449 (2)
P10.02376 (5)0.37179 (5)0.27720 (13)0.0395 (2)
O10.17940 (16)0.40732 (15)0.1155 (4)0.0559 (8)
N10.19928 (19)0.46963 (18)0.3441 (5)0.0509 (9)
C10.1649 (2)0.4573 (2)0.2169 (5)0.0441 (9)
C20.1884 (2)0.5226 (2)0.4460 (5)0.0421 (9)
C30.2067 (2)0.5811 (2)0.3900 (6)0.0459 (10)
H30.22020.58650.27610.055*
C40.2052 (2)0.6317 (2)0.5008 (6)0.0439 (9)
H40.21770.67120.46240.053*
C50.1853 (2)0.6234 (2)0.6670 (5)0.0427 (9)
C60.1648 (2)0.5671 (2)0.7234 (6)0.0439 (9)
H60.14940.56250.83570.053*
C70.1668 (2)0.5164 (2)0.6125 (6)0.0471 (10)
H70.15330.47730.65140.057*
C80.2357 (3)0.3747 (3)0.1608 (8)0.0705 (16)
H8A0.23270.36000.27840.106*
H8B0.24120.33950.08430.106*
H8C0.27090.40250.15020.106*
C90.0783 (2)0.3096 (2)0.3243 (6)0.0485 (10)
H9A0.06300.28610.42360.058*
H9B0.07970.28120.22610.058*
C100.1434 (3)0.3319 (3)0.3621 (10)0.0835 (19)
H10A0.17000.29650.38470.125*
H10B0.14280.35890.46190.125*
H10C0.15920.35470.26390.125*
C110.0091 (3)0.4127 (2)0.4763 (6)0.0520 (11)
H11A0.04700.43500.50870.062*
H11B0.02320.44390.45510.062*
C120.0113 (3)0.3726 (2)0.6294 (6)0.0597 (13)
H12A0.01790.39890.72900.090*
H12B0.02070.34230.65480.090*
H12C0.04970.35130.60120.090*
C130.0479 (2)0.3319 (2)0.2263 (6)0.0476 (10)
H13A0.05710.30190.31770.057*
H13B0.08190.36220.22300.057*
C140.0454 (3)0.2977 (3)0.0550 (6)0.0700 (17)
H14A0.08500.27760.03380.105*
H14B0.01280.26660.05860.105*
H14C0.03680.32710.03640.105*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Au0.04424 (11)0.04421 (11)0.03694 (10)0.00807 (6)0.00200 (6)0.00741 (6)
Cl10.0736 (8)0.0527 (7)0.0524 (7)0.0082 (6)0.0066 (6)0.0137 (5)
S10.0456 (6)0.0471 (6)0.0419 (5)0.0005 (4)0.0062 (4)0.0113 (5)
P10.0422 (6)0.0381 (6)0.0382 (5)0.0042 (4)0.0018 (4)0.0062 (4)
O10.059 (2)0.0457 (19)0.063 (2)0.0047 (15)0.0115 (16)0.0201 (15)
N10.054 (2)0.048 (2)0.051 (2)0.0057 (17)0.0128 (18)0.0117 (18)
C10.050 (3)0.042 (2)0.041 (2)0.0053 (18)0.0030 (18)0.0042 (18)
C20.036 (2)0.043 (2)0.047 (2)0.0013 (16)0.0114 (17)0.0076 (18)
C30.050 (3)0.049 (3)0.039 (2)0.0001 (19)0.0024 (18)0.0008 (18)
C40.045 (2)0.039 (2)0.048 (2)0.0041 (17)0.000 (2)0.0018 (19)
C50.038 (2)0.045 (2)0.045 (2)0.0044 (17)0.0007 (18)0.0068 (18)
C60.040 (2)0.050 (3)0.042 (2)0.0004 (18)0.0043 (18)0.0015 (19)
C70.044 (2)0.042 (2)0.055 (3)0.0077 (18)0.000 (2)0.001 (2)
C80.067 (4)0.059 (3)0.085 (4)0.020 (3)0.008 (3)0.017 (3)
C90.046 (3)0.043 (2)0.056 (3)0.0031 (18)0.002 (2)0.002 (2)
C100.055 (3)0.063 (4)0.132 (6)0.002 (3)0.024 (4)0.016 (4)
C110.074 (3)0.041 (2)0.040 (2)0.003 (2)0.001 (2)0.0039 (19)
C120.080 (4)0.060 (3)0.039 (2)0.004 (3)0.012 (2)0.002 (2)
C130.046 (2)0.047 (3)0.050 (2)0.0093 (19)0.0010 (19)0.010 (2)
C140.083 (4)0.086 (4)0.041 (3)0.033 (3)0.014 (2)0.009 (2)
Geometric parameters (Å, º) top
Au—S12.3156 (10)C8—H8A0.9700
Au—P12.2584 (10)C8—H8B0.9700
Cl1—C51.743 (4)C8—H8C0.9700
S1—C11.742 (5)C9—C101.510 (7)
P1—C111.810 (5)C9—H9A0.9800
P1—C131.810 (4)C9—H9B0.9800
P1—C91.817 (5)C10—H10A0.9700
O1—C11.370 (5)C10—H10B0.9700
O1—C81.444 (6)C10—H10C0.9700
N1—C11.264 (5)C11—C121.536 (6)
N1—C21.409 (5)C11—H11A0.9800
C2—C71.383 (6)C11—H11B0.9800
C2—C31.389 (6)C12—H12A0.9700
C3—C41.389 (6)C12—H12B0.9700
C3—H30.9400C12—H12C0.9700
C4—C51.374 (6)C13—C141.524 (7)
C4—H40.9400C13—H13A0.9800
C5—C61.364 (6)C13—H13B0.9800
C6—C71.391 (6)C14—H14A0.9700
C6—H60.9400C14—H14B0.9700
C7—H70.9400C14—H14C0.9700
S1—Au—P1178.32 (4)C10—C9—P1113.8 (3)
Au—S1—C1103.31 (15)C10—C9—H9A108.8
C11—P1—C13105.6 (2)P1—C9—H9A108.8
C11—P1—C9107.4 (2)C10—C9—H9B108.8
C13—P1—C9104.2 (2)P1—C9—H9B108.8
C11—P1—Au113.07 (16)H9A—C9—H9B107.7
C13—P1—Au114.37 (15)C9—C10—H10A109.5
C9—P1—Au111.55 (16)C9—C10—H10B109.5
C1—O1—C8115.6 (4)H10A—C10—H10B109.5
C1—N1—C2120.9 (4)C9—C10—H10C109.5
N1—C1—O1118.8 (4)H10A—C10—H10C109.5
N1—C1—S1127.6 (4)H10B—C10—H10C109.5
O1—C1—S1113.6 (3)C12—C11—P1116.1 (4)
N1—C2—C7120.3 (4)C12—C11—H11A108.3
N1—C2—C3120.6 (4)P1—C11—H11A108.3
C7—C2—C3118.5 (4)C12—C11—H11B108.3
C4—C3—C2120.6 (4)P1—C11—H11B108.3
C4—C3—H3119.7H11A—C11—H11B107.4
C2—C3—H3119.7C11—C12—H12A109.5
C5—C4—C3119.3 (4)C11—C12—H12B109.5
C5—C4—H4120.3H12A—C12—H12B109.5
C3—C4—H4120.3C11—C12—H12C109.5
C6—C5—C4121.3 (4)H12A—C12—H12C109.5
C6—C5—Cl1119.2 (3)H12B—C12—H12C109.5
C4—C5—Cl1119.4 (3)C14—C13—P1113.0 (3)
C5—C6—C7119.2 (4)C14—C13—H13A109.0
C5—C6—H6120.4P1—C13—H13A109.0
C7—C6—H6120.4C14—C13—H13B109.0
C6—C7—C2121.0 (4)P1—C13—H13B109.0
C6—C7—H7119.5H13A—C13—H13B107.8
C2—C7—H7119.5C13—C14—H14A109.5
O1—C8—H8A109.5C13—C14—H14B109.5
O1—C8—H8B109.5H14A—C14—H14B109.5
H8A—C8—H8B109.5C13—C14—H14C109.5
O1—C8—H8C109.5H14A—C14—H14C109.5
H8A—C8—H8C109.5H14B—C14—H14C109.5
H8B—C8—H8C109.5
C2—N1—C1—O1176.2 (4)Cl1—C5—C6—C7173.0 (3)
C2—N1—C1—S14.0 (7)C5—C6—C7—C21.1 (7)
C8—O1—C1—N12.9 (7)N1—C2—C7—C6170.2 (4)
C8—O1—C1—S1177.3 (4)C3—C2—C7—C61.5 (7)
Au—S1—C1—N1172.5 (4)C11—P1—C9—C1071.3 (5)
Au—S1—C1—O17.3 (4)C13—P1—C9—C10177.0 (4)
C1—N1—C2—C7110.4 (5)Au—P1—C9—C1053.1 (5)
C1—N1—C2—C378.2 (6)C13—P1—C11—C1257.9 (4)
N1—C2—C3—C4169.6 (4)C9—P1—C11—C1252.8 (4)
C7—C2—C3—C42.0 (7)Au—P1—C11—C12176.3 (3)
C2—C3—C4—C50.0 (7)C11—P1—C13—C14176.5 (4)
C3—C4—C5—C62.6 (7)C9—P1—C13—C1470.5 (4)
C3—C4—C5—Cl1173.6 (3)Au—P1—C13—C1451.5 (4)
C4—C5—C6—C73.2 (7)
 

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