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The Au atom in the title complex, [Au(C8H12BN4S2)(C18H15P)], is coordinated by two S (thione) atoms and one phosphine ligand in a distorted trigonal environment. The gold center is displaced by 0.048 (1) Å from the coordination mean plane. The Au-Sthione distances are 2.3511 (8) and 2.8155 (12) Å, and the Au-P distance is 2.2557 (12) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802020512/cf6221sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802020512/cf6221Isup2.hkl
Contains datablock I

CCDC reference: 202288

Key indicators

  • Single-crystal X-ray study
  • T = 110 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.041
  • wR factor = 0.110
  • Data-to-parameter ratio = 20.7

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ADDSYM reports no extra symmetry








Comment top

The coordination chemistry of the nitrogen-donor poly(pyrazol-1-yl)borate ligands has been extensively investigated with various metals (Trofimenko, 1999; Parkin, 1995). Recently, the coordination of these ligands has been studied with coinage (group 11) metals (Santini et al., 1998; Effendy et al., 2000). Softer (sulfur) donor ligands were synthesized by the reaction of molten 2-thiol-1-methylimidazole (methimazole) with borohydride salts, to produce the hydrobis(methimazolyl)borate anion (abbreviated Bm) (Kimblin et al., 1997) or hydrotris(methimazolyl)borate anion (abbreviated Tm) (Garner et al., 1996). Poly(methimazolyl)borate complexes were suggested to be models of enzymes (Kimblin et al., 1997). Silver(I) complexes of Tm have been characterized, such as Cy3PAg(Tm) (Santini et al., 1999). We report here the first gold complex, (I), of a poly(methimazolyl)borate ligand, bis(2-mercapto-1-methylimidazolyl)borate (BmMe).

The unit cell of Ph3PAu(BmMe) contains four discrete symmetry-related molecules. The Au atom is coordinated in a distorted trigonal environment. The molecular structure is shown in Fig. 1, and selected bond distances and angles are given in Table 1. The P—Au—S angles are somewhat compressed [S1—Au1—P1 = 98.78 (4)°] and somehwat enlarged [P1—Au1—S2 = 159.74 (4)°]; the chelate angle at the Au atom, S1—Au1—S2, is 101.15 (4)°. The slight deviation of the sum of angles about the gold center from 360° is due to the displacement of Au1 by 0.048 Å from the AuS2P mean plane. The angles in the highly asymmetric eight-membered ring range from 101.15 (4)°, for S1—Au1—S2, to 130.0 (4)°, for S2—C5—N3.

The Au—Sthione distances are Au1—S1 = 2.8155 (12) Å and Au1—S2 = 2.3511 (12) Å. The C—S bond lengths of 1.707 (5) and 1.725 (5) Å are intermediate between single- and double-bond values. The Au—P distance, 2.2557 (12) Å, lies in the range observed for phosphine–gold complexes. The B atom is tetrahedrally coordinated. The thioimazolyl rings are approximately perpendicular to each other.

Experimental top

To a solution of bis(2-mercaptoimidazolyl)borate, Na[BmMe], in dichloromethane (10 ml) was added Ph3PAuNO3 (1:1 stoichiometric ratio), dissolved in dichloromethane (10 ml). The resulting mixture was stirred for 3 h and filtered to remove NaNO3. The solution was evaporated to 5 ml and ether was added to give an off-white precipitate. Block crystals were obtained by slow diffusion of ether into a dichloromethane solution of the title compound.

Refinement top

The maximum and minimum residual electron-density peaks in the final difference Fourier map were located at distances of 0.89 and 0.88 Å, respectively, from Au1.

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Siemens, 1996); software used to prepare material for publication: SHELXL97.

Figures top
[Figure 1] Fig. 1. The molecular structure of (I). Displacement ellipsoids are shown at the 50% probability level for non-H atoms.
(I) top
Crystal data top
[Au(C8H12N4S2)(C18H15P)]Dx = 1.700 Mg m3
Mr = 698.38Melting point: not measured K
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 20.7037 (12) ÅCell parameters from 8187 reflections
b = 8.6870 (5) Åθ = 2.0–28.3°
c = 15.2487 (9) ŵ = 5.62 mm1
β = 95.643 (1)°T = 110 K
V = 2729.2 (3) Å3Block, colorless
Z = 40.29 × 0.13 × 0.13 mm
F(000) = 1368
Data collection top
Bruker SMART area-detector
diffractometer
6619 independent reflections
Radiation source: fine-focus sealed tube5410 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.087
ω scansθmax = 28.3°, θmin = 2.0°
Absorption correction: multi-scan
(SADABS; Blessing, 1995)
h = 2626
Tmin = 0.351, Tmax = 0.495k = 1111
17546 measured reflectionsl = 2020
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.041H-atom parameters constrained
wR(F2) = 0.110 w = 1/[σ2(Fo2) + (0.0604P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max = 0.001
6619 reflectionsΔρmax = 1.86 e Å3
319 parametersΔρmin = 2.35 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.00132 (17)
Crystal data top
[Au(C8H12N4S2)(C18H15P)]V = 2729.2 (3) Å3
Mr = 698.38Z = 4
Monoclinic, P21/cMo Kα radiation
a = 20.7037 (12) ŵ = 5.62 mm1
b = 8.6870 (5) ÅT = 110 K
c = 15.2487 (9) Å0.29 × 0.13 × 0.13 mm
β = 95.643 (1)°
Data collection top
Bruker SMART area-detector
diffractometer
6619 independent reflections
Absorption correction: multi-scan
(SADABS; Blessing, 1995)
5410 reflections with I > 2σ(I)
Tmin = 0.351, Tmax = 0.495Rint = 0.087
17546 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0410 restraints
wR(F2) = 0.110H-atom parameters constrained
S = 1.04Δρmax = 1.86 e Å3
6619 reflectionsΔρmin = 2.35 e Å3
319 parameters
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
Au10.244832 (9)0.42959 (2)0.041577 (11)0.03475 (9)
S10.14261 (6)0.22195 (14)0.05990 (8)0.0352 (3)
S20.18706 (6)0.65295 (15)0.00472 (8)0.0399 (3)
P10.32909 (6)0.26726 (13)0.07210 (7)0.0290 (2)
N10.13956 (19)0.3516 (4)0.2243 (2)0.0310 (8)
N20.1289 (2)0.1015 (5)0.2217 (3)0.0385 (9)
N30.1065 (2)0.5835 (4)0.1259 (3)0.0301 (8)
N40.0593 (2)0.6941 (5)0.0079 (3)0.0366 (9)
C10.1368 (2)0.2273 (5)0.1707 (3)0.0306 (9)
C20.1326 (3)0.3013 (6)0.3092 (3)0.0395 (11)
H20.13230.36350.35880.047*
C30.1264 (3)0.1472 (7)0.3074 (3)0.0449 (12)
H30.12140.08350.35530.054*
C40.1252 (4)0.0569 (6)0.1891 (5)0.0575 (17)
H4A0.08120.08030.16740.086*
H4B0.13930.12610.23620.086*
H4C0.15260.06820.14230.086*
C50.1164 (2)0.6391 (5)0.0460 (3)0.0323 (9)
C60.0416 (3)0.6022 (6)0.1368 (3)0.0376 (11)
H60.02160.57290.18620.045*
C70.0121 (3)0.6698 (6)0.0645 (4)0.0424 (12)
H70.03160.69530.05440.051*
C80.0488 (3)0.7720 (7)0.0770 (4)0.0526 (15)
H8A0.07180.86800.07420.079*
H8B0.00320.79100.09080.079*
H8C0.06430.70820.12190.079*
C110.4037 (2)0.3685 (6)0.1083 (3)0.0352 (10)
C120.4543 (3)0.3034 (7)0.1604 (4)0.0499 (13)
H120.45010.20380.18150.060*
C130.5118 (3)0.3839 (10)0.1822 (5)0.069 (2)
H130.54620.33810.21650.083*
C140.5170 (4)0.5322 (11)0.1522 (6)0.078 (2)
H140.55540.58620.16590.094*
C150.4669 (4)0.6014 (9)0.1028 (6)0.081 (2)
H150.47090.70270.08440.097*
C160.4097 (3)0.5200 (7)0.0799 (5)0.0562 (15)
H160.37550.56680.04570.067*
C210.3171 (2)0.1268 (6)0.1576 (3)0.0314 (9)
C220.3188 (3)0.0301 (6)0.1440 (3)0.0469 (13)
H220.32910.06810.09010.056*
C230.3052 (4)0.1320 (7)0.2100 (4)0.0584 (17)
H230.30630.23760.20030.070*
C240.2899 (3)0.0750 (6)0.2909 (4)0.0500 (15)
H240.28070.14270.33530.060*
C250.2884 (3)0.0810 (6)0.3050 (3)0.0446 (13)
H250.27850.11900.35910.054*
C260.3015 (3)0.1816 (6)0.2387 (3)0.0405 (11)
H260.29990.28710.24850.049*
C310.3490 (2)0.1472 (5)0.0197 (3)0.0319 (9)
C320.4112 (3)0.1249 (7)0.0400 (4)0.0443 (12)
H320.44540.17400.00710.053*
C330.4238 (3)0.0294 (7)0.1096 (4)0.0551 (15)
H330.46620.01460.12320.066*
C340.3727 (4)0.0436 (7)0.1584 (4)0.0566 (16)
H340.38070.10550.20600.068*
C350.3109 (3)0.0251 (7)0.1371 (4)0.0525 (15)
H350.27700.07740.16870.063*
C360.2982 (3)0.0727 (5)0.0676 (3)0.0398 (11)
H360.25580.08720.05390.048*
B10.1563 (3)0.5210 (6)0.2008 (3)0.0327 (11)
H1A0.15550.58530.25260.039*
H1B0.19960.52500.18190.039*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Au10.03801 (13)0.03725 (13)0.02962 (12)0.00994 (7)0.00644 (7)0.00254 (7)
S10.0398 (6)0.0350 (6)0.0300 (5)0.0011 (5)0.0002 (5)0.0043 (5)
S20.0447 (7)0.0349 (6)0.0421 (7)0.0090 (5)0.0135 (5)0.0116 (5)
P10.0316 (6)0.0286 (6)0.0272 (5)0.0012 (5)0.0054 (4)0.0005 (4)
N10.041 (2)0.0271 (19)0.0248 (18)0.0021 (17)0.0027 (15)0.0035 (14)
N20.041 (2)0.029 (2)0.045 (2)0.0023 (17)0.0044 (19)0.0065 (17)
N30.038 (2)0.0226 (18)0.0304 (19)0.0040 (15)0.0048 (16)0.0015 (14)
N40.041 (2)0.031 (2)0.036 (2)0.0046 (17)0.0012 (17)0.0035 (16)
C10.028 (2)0.030 (2)0.034 (2)0.0001 (18)0.0006 (17)0.0018 (18)
C20.050 (3)0.043 (3)0.027 (2)0.002 (2)0.009 (2)0.002 (2)
C30.057 (3)0.042 (3)0.037 (3)0.004 (3)0.011 (2)0.014 (2)
C40.069 (4)0.027 (3)0.076 (4)0.004 (3)0.002 (4)0.002 (3)
C50.042 (3)0.022 (2)0.033 (2)0.0066 (19)0.0049 (19)0.0018 (17)
C60.041 (3)0.035 (3)0.038 (3)0.002 (2)0.009 (2)0.001 (2)
C70.033 (3)0.046 (3)0.048 (3)0.001 (2)0.005 (2)0.003 (2)
C80.050 (3)0.062 (4)0.044 (3)0.009 (3)0.003 (2)0.018 (3)
C110.032 (2)0.038 (3)0.037 (2)0.002 (2)0.0055 (19)0.010 (2)
C120.042 (3)0.054 (3)0.053 (3)0.002 (3)0.000 (2)0.012 (3)
C130.041 (3)0.096 (6)0.069 (4)0.001 (4)0.005 (3)0.035 (4)
C140.051 (4)0.090 (6)0.095 (6)0.029 (4)0.014 (4)0.041 (5)
C150.080 (6)0.061 (5)0.103 (6)0.035 (4)0.012 (5)0.013 (4)
C160.049 (3)0.047 (3)0.072 (4)0.010 (3)0.004 (3)0.005 (3)
C210.034 (2)0.030 (2)0.029 (2)0.0029 (19)0.0021 (18)0.0031 (18)
C220.072 (4)0.038 (3)0.032 (3)0.010 (3)0.010 (2)0.003 (2)
C230.102 (5)0.030 (3)0.044 (3)0.005 (3)0.012 (3)0.006 (2)
C240.069 (4)0.044 (3)0.037 (3)0.001 (3)0.007 (3)0.012 (2)
C250.061 (4)0.049 (3)0.024 (2)0.001 (3)0.005 (2)0.003 (2)
C260.057 (3)0.033 (3)0.032 (2)0.002 (2)0.007 (2)0.0019 (19)
C310.042 (3)0.030 (2)0.024 (2)0.001 (2)0.0036 (18)0.0017 (17)
C320.044 (3)0.045 (3)0.044 (3)0.002 (2)0.009 (2)0.010 (2)
C330.057 (4)0.055 (3)0.057 (4)0.004 (3)0.021 (3)0.015 (3)
C340.082 (5)0.046 (3)0.043 (3)0.010 (3)0.010 (3)0.017 (2)
C350.072 (4)0.038 (3)0.043 (3)0.003 (3)0.014 (3)0.008 (2)
C360.044 (3)0.037 (3)0.037 (3)0.003 (2)0.002 (2)0.0008 (19)
B10.041 (3)0.027 (2)0.031 (2)0.002 (2)0.004 (2)0.002 (2)
Geometric parameters (Å, º) top
Au1—P12.2557 (12)C12—C131.393 (9)
Au1—S22.3511 (12)C12—H120.930
Au1—S12.8155 (13)C13—C141.374 (12)
S1—C11.707 (5)C13—H130.930
S2—C51.725 (5)C14—C151.359 (13)
P1—C111.815 (5)C14—H140.930
P1—C211.820 (5)C15—C161.395 (10)
P1—C311.825 (5)C15—H150.930
N1—C11.352 (6)C16—H160.930
N1—C21.387 (6)C21—C221.379 (7)
N1—B11.561 (6)C21—C261.394 (7)
N2—C11.360 (6)C22—C231.390 (7)
N2—C31.372 (7)C22—H220.930
N2—C41.462 (6)C23—C241.394 (8)
N3—C51.344 (6)C23—H230.930
N3—C61.379 (7)C24—C251.373 (7)
N3—B11.559 (7)C24—H240.930
N4—C51.351 (6)C25—C261.383 (7)
N4—C71.383 (6)C25—H250.930
N4—C81.458 (6)C26—H260.930
C2—C31.345 (7)C31—C321.368 (7)
C2—H20.930C31—C361.382 (7)
C3—H30.930C32—C331.391 (8)
C4—H4A0.960C32—H320.930
C4—H4B0.960C33—C341.386 (9)
C4—H4C0.960C33—H330.930
C6—C71.342 (7)C34—C351.361 (10)
C6—H60.930C34—H340.930
C7—H70.930C35—C361.403 (8)
C8—H8A0.960C35—H350.930
C8—H8B0.960C36—H360.930
C8—H8C0.960B1—H1A0.970
C11—C121.373 (8)B1—H1B0.970
C11—C161.395 (8)
P1—Au1—S2159.74 (4)C11—C12—H12119.4
P1—Au1—S198.78 (4)C13—C12—H12119.4
S2—Au1—S1101.15 (4)C14—C13—C12119.0 (7)
C1—S1—Au1102.01 (16)C14—C13—H13120.5
C5—S2—Au1103.69 (16)C12—C13—H13120.5
C11—P1—C21106.2 (2)C15—C14—C13121.2 (7)
C11—P1—C31105.1 (2)C15—C14—H14119.4
C21—P1—C31102.9 (2)C13—C14—H14119.4
C11—P1—Au1112.17 (17)C14—C15—C16119.8 (8)
C21—P1—Au1114.20 (15)C14—C15—H15120.1
C31—P1—Au1115.30 (16)C16—C15—H15120.1
C1—N1—C2108.1 (4)C11—C16—C15120.0 (7)
C1—N1—B1127.7 (4)C11—C16—H16120.0
C2—N1—B1123.8 (4)C15—C16—H16120.0
C1—N2—C3109.3 (4)C22—C21—C26118.8 (4)
C1—N2—C4124.5 (5)C22—C21—P1123.2 (3)
C3—N2—C4126.2 (5)C26—C21—P1117.8 (4)
C5—N3—C6107.7 (4)C21—C22—C23120.7 (5)
C5—N3—B1129.8 (4)C21—C22—H22119.6
C6—N3—B1122.3 (4)C23—C22—H22119.6
C5—N4—C7108.6 (4)C22—C23—C24119.6 (5)
C5—N4—C8126.5 (4)C22—C23—H23120.2
C7—N4—C8124.9 (4)C24—C23—H23120.2
N1—C1—N2107.3 (4)C25—C24—C23120.0 (5)
N1—C1—S1128.1 (3)C25—C24—H24120.0
N2—C1—S1124.6 (4)C23—C24—H24120.0
C3—C2—N1108.3 (4)C24—C25—C26120.0 (5)
C3—C2—H2125.9C24—C25—H25120.0
N1—C2—H2125.9C26—C25—H25120.0
C2—C3—N2107.1 (4)C25—C26—C21120.8 (5)
C2—C3—H3126.4C25—C26—H26119.6
N2—C3—H3126.4C21—C26—H26119.6
N2—C4—H4A109.5C32—C31—C36119.9 (5)
N2—C4—H4B109.5C32—C31—P1122.9 (4)
H4A—C4—H4B109.5C36—C31—P1117.1 (4)
N2—C4—H4C109.5C31—C32—C33120.5 (5)
H4A—C4—H4C109.5C31—C32—H32119.7
H4B—C4—H4C109.5C33—C32—H32119.7
N3—C5—N4108.2 (4)C34—C33—C32119.5 (6)
N3—C5—S2130.0 (4)C34—C33—H33120.2
N4—C5—S2121.8 (4)C32—C33—H33120.2
C7—C6—N3108.8 (4)C35—C34—C33120.2 (5)
C7—C6—H6125.6C35—C34—H34119.9
N3—C6—H6125.6C33—C34—H34119.9
C6—C7—N4106.7 (5)C34—C35—C36120.2 (6)
C6—C7—H7126.7C34—C35—H35119.9
N4—C7—H7126.7C36—C35—H35119.9
N4—C8—H8A109.5C31—C36—C35119.6 (5)
N4—C8—H8B109.5C31—C36—H36120.2
H8A—C8—H8B109.5C35—C36—H36120.2
N4—C8—H8C109.5N3—B1—N1110.6 (4)
H8A—C8—H8C109.5N3—B1—H1A109.5
H8B—C8—H8C109.5N1—B1—H1A109.5
C12—C11—C16118.8 (5)N3—B1—H1B109.5
C12—C11—P1123.7 (4)N1—B1—H1B109.5
C16—C11—P1117.5 (4)H1A—B1—H1B108.1
C11—C12—C13121.1 (6)
P1—Au1—S1—C184.63 (17)C21—P1—C11—C16151.5 (4)
S2—Au1—S1—C199.07 (17)C31—P1—C11—C1699.9 (4)
P1—Au1—S2—C5159.23 (18)Au1—P1—C11—C1626.1 (5)
S1—Au1—S2—C531.38 (17)C16—C11—C12—C132.5 (8)
S2—Au1—P1—C1132.6 (2)P1—C11—C12—C13176.5 (5)
S1—Au1—P1—C11157.91 (17)C11—C12—C13—C141.4 (10)
S2—Au1—P1—C21153.5 (2)C12—C13—C14—C150.7 (12)
S1—Au1—P1—C2137.01 (18)C13—C14—C15—C161.7 (13)
S2—Au1—P1—C3187.6 (2)C12—C11—C16—C151.5 (9)
S1—Au1—P1—C3181.85 (17)P1—C11—C16—C15177.5 (6)
C2—N1—C1—N20.7 (5)C14—C15—C16—C110.6 (12)
B1—N1—C1—N2172.2 (4)C11—P1—C21—C22114.9 (5)
C2—N1—C1—S1180.0 (4)C31—P1—C21—C224.8 (5)
B1—N1—C1—S17.2 (7)Au1—P1—C21—C22120.9 (4)
C3—N2—C1—N10.3 (5)C11—P1—C21—C2669.2 (4)
C4—N2—C1—N1178.5 (5)C31—P1—C21—C26179.4 (4)
C3—N2—C1—S1179.7 (4)Au1—P1—C21—C2654.9 (4)
C4—N2—C1—S10.8 (8)C26—C21—C22—C230.1 (9)
Au1—S1—C1—N142.4 (4)P1—C21—C22—C23175.8 (5)
Au1—S1—C1—N2136.8 (4)C21—C22—C23—C240.2 (10)
C1—N1—C2—C30.8 (6)C22—C23—C24—C250.1 (11)
B1—N1—C2—C3172.4 (5)C23—C24—C25—C260.6 (10)
N1—C2—C3—N20.6 (6)C24—C25—C26—C210.8 (9)
C1—N2—C3—C20.2 (6)C22—C21—C26—C250.5 (8)
C4—N2—C3—C2179.0 (6)P1—C21—C26—C25176.6 (5)
C6—N3—C5—N41.0 (5)C11—P1—C31—C3210.9 (5)
B1—N3—C5—N4173.7 (4)C21—P1—C31—C32100.1 (5)
C6—N3—C5—S2178.2 (4)Au1—P1—C31—C32134.9 (4)
B1—N3—C5—S23.5 (7)C11—P1—C31—C36171.5 (4)
C7—N4—C5—N31.1 (5)C21—P1—C31—C3677.5 (4)
C8—N4—C5—N3176.5 (5)Au1—P1—C31—C3647.4 (4)
C7—N4—C5—S2178.7 (4)C36—C31—C32—C330.9 (8)
C8—N4—C5—S21.0 (7)P1—C31—C32—C33178.6 (5)
Au1—S2—C5—N336.0 (5)C31—C32—C33—C340.0 (10)
Au1—S2—C5—N4147.1 (4)C32—C33—C34—C351.7 (10)
C5—N3—C6—C70.4 (6)C33—C34—C35—C362.4 (10)
B1—N3—C6—C7174.7 (4)C32—C31—C36—C350.2 (8)
N3—C6—C7—N40.3 (6)P1—C31—C36—C35178.0 (4)
C5—N4—C7—C60.9 (6)C34—C35—C36—C311.5 (8)
C8—N4—C7—C6176.8 (5)C5—N3—B1—N1121.8 (5)
C21—P1—C11—C1229.6 (5)C6—N3—B1—N164.2 (5)
C31—P1—C11—C1279.0 (5)C1—N1—B1—N360.5 (6)
Au1—P1—C11—C12155.0 (4)C2—N1—B1—N3127.7 (5)

Experimental details

Crystal data
Chemical formula[Au(C8H12N4S2)(C18H15P)]
Mr698.38
Crystal system, space groupMonoclinic, P21/c
Temperature (K)110
a, b, c (Å)20.7037 (12), 8.6870 (5), 15.2487 (9)
β (°) 95.643 (1)
V3)2729.2 (3)
Z4
Radiation typeMo Kα
µ (mm1)5.62
Crystal size (mm)0.29 × 0.13 × 0.13
Data collection
DiffractometerBruker SMART area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Blessing, 1995)
Tmin, Tmax0.351, 0.495
No. of measured, independent and
observed [I > 2σ(I)] reflections
17546, 6619, 5410
Rint0.087
(sin θ/λ)max1)0.667
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.041, 0.110, 1.04
No. of reflections6619
No. of parameters319
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)1.86, 2.35

Computer programs: SMART (Bruker, 2001), SAINT (Bruker, 1999), SAINT, SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997), SHELXTL (Siemens, 1996), SHELXL97.

Selected geometric parameters (Å, º) top
Au1—P12.2557 (12)S2—C51.725 (5)
Au1—S22.3511 (12)N1—B11.561 (6)
Au1—S12.8155 (13)N3—B11.559 (7)
S1—C11.707 (5)
P1—Au1—S2159.74 (4)S2—Au1—S1101.15 (4)
P1—Au1—S198.78 (4)N3—B1—N1110.6 (4)
 

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