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In the title compound, [PdCl2(C18H14S2)], the two Cl atoms and the two S atoms are in a slightly disorted square-planar arrangement around the Pd atom. The two phen­yl groups are on the same side of the PdCl2S2 plane. Close contacts between the Cl and S atoms suggest weak inter­molecular inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805019409/lh6454sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805019409/lh6454Isup2.hkl
Contains datablock I

CCDC reference: 277727

Key indicators

  • Single-crystal X-ray study
  • T = 103 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.017
  • wR factor = 0.043
  • Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Pd1 - S2 .. 5.20 su PLAT431_ALERT_2_C Short Inter HL..A Contact Cl1 .. S2 .. 3.53 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Cl2 .. S1 .. 3.33 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 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 3 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CrystalClear (Rigaku, 2004); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: DIRDIF99 (Beurskens et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: SHELXL97.

dichloro[1,2-bis(phenylsulfanyl)benzene]palladium top
Crystal data top
[PdCl2(C18H14S2)]Z = 2
Mr = 471.71F(000) = 468
Triclinic, P1Dx = 1.787 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71070 Å
a = 9.9145 (14) ÅCell parameters from 3041 reflections
b = 10.214 (2) Åθ = 3.0–25.5°
c = 10.521 (2) ŵ = 1.60 mm1
α = 76.905 (10)°T = 103 K
β = 63.051 (9)°Prism, orange
γ = 67.639 (10)°0.45 × 0.30 × 0.28 mm
V = 876.4 (3) Å3
Data collection top
Rigaku Mercury
diffractometer
3140 independent reflections
Radiation source: fine-focus sealed tube2982 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.012
Detector resolution: 7.31 pixels mm-1θmax = 25.5°, θmin = 3.0°
ω scansh = 1012
Absorption correction: multi-scan
(Jacobson, 1998)
k = 1212
Tmin = 0.534, Tmax = 0.646l = 912
5768 measured reflections
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)] = 0.017H-atom parameters constrained
wR(F2) = 0.043 w = 1/[σ2(Fo2) + (0.0179P)2 + 0.6226P]
where P = (Fo2 + 2Fc2)/3
S = 1.09(Δ/σ)max = 0.002
3140 reflectionsΔρmax = 0.34 e Å3
209 parametersΔρmin = 0.47 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0058 (6)
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
Pd10.160038 (16)0.351156 (13)0.983833 (13)0.00798 (7)
Cl10.04224 (6)0.23695 (5)1.20125 (5)0.01444 (11)
Cl20.21687 (5)0.49290 (4)1.08310 (5)0.01212 (10)
S10.10134 (5)0.21948 (5)0.88101 (5)0.00895 (10)
S20.28534 (5)0.44949 (5)0.76502 (5)0.00928 (10)
C10.1561 (2)0.29199 (19)0.69950 (19)0.0106 (4)
C20.1229 (2)0.2452 (2)0.6058 (2)0.0149 (4)
H10.08200.16800.63450.018*
C30.1498 (2)0.3121 (2)0.4703 (2)0.0183 (4)
H20.13040.27870.40500.022*
C40.2049 (2)0.4278 (2)0.4299 (2)0.0175 (4)
H30.21880.47550.33830.021*
C50.2396 (2)0.4740 (2)0.5219 (2)0.0145 (4)
H40.27740.55310.49420.017*
C60.2185 (2)0.40306 (19)0.65582 (19)0.0106 (4)
C70.2427 (2)0.04404 (19)0.86291 (19)0.0109 (4)
C80.1953 (2)0.0608 (2)0.8468 (2)0.0141 (4)
H50.09410.03740.84440.017*
C90.2972 (2)0.1998 (2)0.8343 (2)0.0172 (4)
H60.26650.27220.82230.021*
C100.4437 (2)0.2325 (2)0.8393 (2)0.0178 (4)
H70.51280.32780.83170.021*
C110.4909 (2)0.1276 (2)0.8553 (2)0.0170 (4)
H80.59220.15110.85760.020*
C120.3894 (2)0.0122 (2)0.8679 (2)0.0140 (4)
H90.42010.08460.87970.017*
C130.4855 (2)0.32451 (19)0.71152 (19)0.0110 (4)
C140.5671 (2)0.3127 (2)0.7943 (2)0.0156 (4)
H100.51920.37090.87210.019*
C150.7185 (2)0.2154 (2)0.7619 (2)0.0204 (4)
H110.77420.20550.81870.024*
C160.7896 (2)0.1318 (2)0.6464 (2)0.0227 (5)
H120.89280.06370.62560.027*
C170.7098 (2)0.1481 (2)0.5620 (2)0.0214 (5)
H130.76020.09320.48140.026*
C180.5569 (2)0.2437 (2)0.5939 (2)0.0158 (4)
H140.50180.25390.53640.019*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pd10.00908 (10)0.00771 (9)0.00704 (9)0.00171 (6)0.00356 (6)0.00142 (5)
Cl10.0172 (3)0.0182 (2)0.0091 (2)0.00876 (19)0.00512 (19)0.00186 (17)
Cl20.0155 (2)0.0112 (2)0.0120 (2)0.00241 (18)0.00774 (19)0.00375 (17)
S10.0092 (2)0.0080 (2)0.0098 (2)0.00266 (17)0.00358 (18)0.00151 (16)
S20.0114 (2)0.0084 (2)0.0091 (2)0.00368 (18)0.00445 (18)0.00094 (16)
C10.0085 (9)0.0112 (9)0.0094 (9)0.0014 (7)0.0043 (8)0.0028 (7)
C20.0123 (10)0.0147 (9)0.0196 (10)0.0019 (8)0.0075 (8)0.0068 (8)
C30.0147 (11)0.0248 (11)0.0171 (10)0.0007 (8)0.0093 (9)0.0105 (8)
C40.0124 (11)0.0232 (10)0.0108 (9)0.0019 (8)0.0048 (8)0.0033 (8)
C50.0113 (10)0.0152 (9)0.0129 (9)0.0018 (8)0.0040 (8)0.0002 (7)
C60.0081 (9)0.0128 (9)0.0098 (9)0.0001 (7)0.0038 (7)0.0043 (7)
C70.0114 (10)0.0087 (9)0.0093 (9)0.0022 (7)0.0022 (8)0.0009 (7)
C80.0133 (10)0.0140 (9)0.0148 (9)0.0051 (8)0.0050 (8)0.0009 (7)
C90.0224 (11)0.0116 (9)0.0176 (10)0.0071 (8)0.0061 (9)0.0026 (8)
C100.0192 (11)0.0103 (9)0.0161 (10)0.0015 (8)0.0052 (9)0.0019 (8)
C110.0121 (10)0.0175 (10)0.0181 (10)0.0015 (8)0.0069 (9)0.0008 (8)
C120.0148 (10)0.0128 (9)0.0149 (9)0.0060 (8)0.0056 (8)0.0003 (7)
C130.0082 (9)0.0107 (9)0.0122 (9)0.0047 (7)0.0019 (8)0.0008 (7)
C140.0148 (11)0.0201 (10)0.0116 (9)0.0077 (8)0.0029 (8)0.0018 (8)
C150.0133 (11)0.0290 (11)0.0191 (10)0.0061 (9)0.0081 (9)0.0001 (9)
C160.0108 (11)0.0238 (11)0.0276 (12)0.0014 (9)0.0048 (9)0.0049 (9)
C170.0163 (11)0.0220 (11)0.0227 (11)0.0044 (9)0.0026 (9)0.0104 (9)
C180.0148 (10)0.0178 (10)0.0167 (10)0.0066 (8)0.0057 (8)0.0040 (8)
Geometric parameters (Å, º) top
Pd1—S12.2679 (5)C7—C81.389 (3)
Pd1—S22.2719 (6)C8—C91.388 (3)
Pd1—Cl22.3116 (5)C8—H50.9500
Pd1—Cl12.3159 (6)C9—C101.384 (3)
S1—C71.7924 (18)C9—H60.9500
S1—C11.7932 (19)C10—C111.390 (3)
S1—Cl2i3.3311 (9)C10—H70.9500
S2—C61.7774 (18)C11—C121.393 (3)
S2—C131.8085 (19)C11—H80.9500
S2—Cl1i3.5338 (9)C12—H90.9500
C1—C61.386 (3)C13—C181.392 (3)
C1—C21.391 (3)C13—C141.394 (3)
C2—C31.387 (3)C14—C151.383 (3)
C2—H10.9500C14—H100.9500
C3—C41.389 (3)C15—C161.392 (3)
C3—H20.9500C15—H110.9500
C4—C51.383 (3)C16—C171.383 (3)
C4—H30.9500C16—H120.9500
C5—C61.393 (3)C17—C181.388 (3)
C5—H40.9500C17—H130.9500
C7—C121.388 (3)C18—H140.9500
S1—Pd1—S289.86 (2)C12—C7—C8121.26 (17)
S1—Pd1—Cl2177.782 (16)C12—C7—S1122.77 (14)
S2—Pd1—Cl288.56 (2)C8—C7—S1115.96 (14)
S1—Pd1—Cl187.95 (2)C9—C8—C7119.44 (18)
S2—Pd1—Cl1176.378 (17)C9—C8—H5120.3
Cl2—Pd1—Cl193.70 (2)C7—C8—H5120.3
C7—S1—C1102.47 (8)C10—C9—C8119.65 (18)
C7—S1—Pd1109.26 (6)C10—C9—H6120.2
C1—S1—Pd1103.51 (6)C8—C9—H6120.2
C7—S1—Cl2i166.57 (6)C9—C10—C11120.85 (18)
C1—S1—Cl2i79.63 (6)C9—C10—H7119.6
Pd1—S1—Cl2i82.80 (2)C11—C10—H7119.6
C6—S2—C13100.23 (9)C10—C11—C12119.82 (18)
C6—S2—Pd1102.86 (6)C10—C11—H8120.1
C13—S2—Pd1101.01 (6)C12—C11—H8120.1
C6—S2—Cl1i83.45 (6)C7—C12—C11118.98 (18)
C13—S2—Cl1i162.70 (6)C7—C12—H9120.5
Pd1—S2—Cl1i94.54 (2)C11—C12—H9120.5
C6—C1—C2119.81 (17)C18—C13—C14120.88 (18)
C6—C1—S1120.08 (14)C18—C13—S2122.61 (15)
C2—C1—S1119.87 (15)C14—C13—S2116.51 (14)
C3—C2—C1119.60 (18)C15—C14—C13119.27 (18)
C3—C2—H1120.2C15—C14—H10120.4
C1—C2—H1120.2C13—C14—H10120.4
C2—C3—C4120.21 (18)C14—C15—C16120.34 (19)
C2—C3—H2119.9C14—C15—H11119.8
C4—C3—H2119.9C16—C15—H11119.8
C5—C4—C3120.49 (18)C17—C16—C15119.83 (19)
C5—C4—H3119.8C17—C16—H12120.1
C3—C4—H3119.8C15—C16—H12120.1
C4—C5—C6119.10 (18)C16—C17—C18120.72 (19)
C4—C5—H4120.5C16—C17—H13119.6
C6—C5—H4120.5C18—C17—H13119.6
C1—C6—C5120.65 (17)C17—C18—C13118.90 (18)
C1—C6—S2120.43 (14)C17—C18—H14120.5
C5—C6—S2118.79 (15)C13—C18—H14120.5
S2—Pd1—S1—C799.18 (6)C13—S2—C6—C591.62 (16)
Cl1—Pd1—S1—C777.93 (7)Pd1—S2—C6—C5164.48 (14)
S2—Pd1—S1—C19.44 (6)Cl1i—S2—C6—C571.29 (15)
Cl1—Pd1—S1—C1173.45 (6)C1—S1—C7—C1290.40 (17)
S2—Pd1—S1—Cl2i86.91 (2)Pd1—S1—C7—C1218.92 (17)
Cl1—Pd1—S1—Cl2i95.98 (2)Cl2i—S1—C7—C12171.98 (17)
S1—Pd1—S2—C614.66 (6)C1—S1—C7—C891.11 (15)
Cl2—Pd1—S2—C6163.78 (6)Pd1—S1—C7—C8159.58 (13)
S1—Pd1—S2—C1388.64 (6)Cl2i—S1—C7—C86.5 (4)
Cl2—Pd1—S2—C1392.92 (6)C12—C7—C8—C90.5 (3)
S1—Pd1—S2—Cl1i98.96 (2)S1—C7—C8—C9179.05 (15)
Cl2—Pd1—S2—Cl1i79.48 (2)C7—C8—C9—C100.6 (3)
C7—S1—C1—C6113.41 (16)C8—C9—C10—C110.6 (3)
Pd1—S1—C1—C60.21 (16)C9—C10—C11—C120.6 (3)
Cl2i—S1—C1—C680.13 (15)C8—C7—C12—C110.5 (3)
C7—S1—C1—C272.25 (16)S1—C7—C12—C11178.93 (14)
Pd1—S1—C1—C2174.13 (14)C10—C11—C12—C70.6 (3)
Cl2i—S1—C1—C294.22 (15)C6—S2—C13—C1811.13 (17)
C6—C1—C2—C31.2 (3)Pd1—S2—C13—C18116.53 (15)
S1—C1—C2—C3173.13 (15)Cl1i—S2—C13—C1889.8 (3)
C1—C2—C3—C42.0 (3)C6—S2—C13—C14169.13 (14)
C2—C3—C4—C52.6 (3)Pd1—S2—C13—C1463.73 (14)
C3—C4—C5—C60.0 (3)Cl1i—S2—C13—C1490.0 (2)
C2—C1—C6—C53.8 (3)C18—C13—C14—C152.5 (3)
S1—C1—C6—C5170.53 (14)S2—C13—C14—C15177.73 (15)
C2—C1—C6—S2171.97 (14)C13—C14—C15—C161.1 (3)
S1—C1—C6—S213.7 (2)C14—C15—C16—C171.2 (3)
C4—C5—C6—C13.2 (3)C15—C16—C17—C182.2 (3)
C4—C5—C6—S2172.68 (15)C16—C17—C18—C130.7 (3)
C13—S2—C6—C184.25 (16)C14—C13—C18—C171.6 (3)
Pd1—S2—C6—C119.65 (16)S2—C13—C18—C17178.65 (15)
Cl1i—S2—C6—C1112.84 (15)
Symmetry code: (i) x, y+1, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C3—H2···Cl1ii0.952.823.753 (2)169
C4—H3···Cl2ii0.952.663.513 (2)150
Symmetry code: (ii) x, y, z1.
 

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