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In the title complex, [PdCl2(C7H9NS)2], the Pd atom lies on a center of inversion and is coordinated by two chloride anions and two N atoms from two benzenamine ligands to give rise to a square-planar coordination geometry for the Pd atom. A layer structure results from N—H...Cl hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806000171/ng6268sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806000171/ng6268Isup2.hkl
Contains datablock I

CCDC reference: 298504

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • R factor = 0.023
  • wR factor = 0.081
  • Data-to-parameter ratio = 17.9

checkCIF/PLATON results

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Computing details top

Data collection: SMART (Bruker, 2002); 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: SHELXTL (Bruker, 2002); software used to prepare material for publication: SHELXL97.

Dichlorobis[4-(methylsulfanyl)aniline-κN]palladium(II) top
Crystal data top
[PdCl2(C7H9NS)2]F(000) = 456
Mr = 455.72Dx = 1.769 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 2975 reflections
a = 14.5222 (19) Åθ = 2.4–28.0°
b = 7.8998 (10) ŵ = 1.63 mm1
c = 7.6175 (10) ÅT = 298 K
β = 101.751 (2)°Prism, orange
V = 855.58 (19) Å30.21 × 0.17 × 0.15 mm
Z = 2
Data collection top
Bruker SMART APEX area-detector
diffractometer
1758 independent reflections
Radiation source: fine-focus sealed tube1661 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.018
φ and ω scansθmax = 26.5°, θmin = 1.4°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1812
Tmin = 0.725, Tmax = 0.792k = 99
4730 measured reflectionsl = 99
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)] = 0.023Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.081H-atom parameters constrained
S = 1.30 w = 1/[σ2(Fo2) + (0.0466P)2 + 0.0486P]
where P = (Fo2 + 2Fc2)/3
1758 reflections(Δ/σ)max = 0.001
98 parametersΔρmax = 0.59 e Å3
0 restraintsΔρmin = 0.72 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
Pd0.50000.50000.50000.01059 (13)
Cl0.57395 (4)0.24021 (7)0.53117 (8)0.01600 (17)
S0.92563 (5)0.95228 (11)0.65309 (11)0.0284 (2)
N10.58097 (14)0.5719 (3)0.7420 (3)0.0140 (4)
H1A0.54600.63590.80110.017*
H1B0.59890.47880.80840.017*
C10.66371 (17)0.6662 (3)0.7232 (3)0.0142 (5)
C20.74379 (18)0.5804 (3)0.6975 (3)0.0182 (5)
H30.74460.46270.69520.022*
C30.82230 (18)0.6717 (4)0.6756 (4)0.0204 (6)
H20.87560.61460.65760.024*
C40.82197 (17)0.8479 (3)0.6802 (3)0.0181 (5)
C50.74168 (18)0.9319 (3)0.7054 (4)0.0179 (5)
H60.74081.04960.70870.022*
C60.66251 (17)0.8409 (3)0.7257 (3)0.0168 (5)
H50.60870.89790.74110.020*
C70.8876 (2)1.1652 (4)0.6027 (4)0.0290 (7)
H7A0.93591.22660.56040.044*
H7B0.87541.21840.70890.044*
H7C0.83121.16480.51160.044*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pd0.01318 (19)0.00858 (19)0.01058 (18)0.00013 (8)0.00379 (11)0.00035 (8)
Cl0.0219 (3)0.0108 (3)0.0154 (3)0.0036 (2)0.0041 (2)0.0000 (2)
S0.0145 (4)0.0319 (4)0.0394 (5)0.0034 (3)0.0069 (3)0.0032 (4)
N10.0181 (11)0.0120 (11)0.0124 (10)0.0002 (9)0.0037 (8)0.0004 (8)
C10.0149 (12)0.0187 (13)0.0082 (11)0.0013 (10)0.0009 (9)0.0006 (10)
C20.0178 (13)0.0170 (14)0.0191 (13)0.0028 (10)0.0023 (10)0.0002 (10)
C30.0127 (13)0.0256 (15)0.0223 (14)0.0041 (10)0.0024 (10)0.0020 (11)
C40.0126 (13)0.0243 (15)0.0165 (13)0.0014 (10)0.0004 (9)0.0020 (11)
C50.0190 (13)0.0135 (14)0.0211 (13)0.0006 (11)0.0037 (10)0.0010 (11)
C60.0142 (12)0.0182 (14)0.0190 (13)0.0032 (10)0.0053 (10)0.0002 (10)
C70.0269 (15)0.0309 (17)0.0314 (16)0.0107 (13)0.0110 (12)0.0016 (13)
Geometric parameters (Å, º) top
Pd—N12.054 (2)C2—C31.388 (4)
Pd—N1i2.0543 (19)C2—H30.9300
Pd—Cl2.3060 (6)C3—C41.392 (4)
Pd—Cli2.3060 (6)C3—H20.9300
S—C41.765 (3)C4—C51.389 (4)
S—C71.787 (3)C5—C61.391 (4)
N1—C11.446 (3)C5—H60.9300
N1—H1A0.9000C6—H50.9300
N1—H1B0.9000C7—H7A0.9600
C1—C61.381 (4)C7—H7B0.9600
C1—C21.394 (3)C7—H7C0.9600
N1—Pd—N1i180C2—C3—C4120.6 (2)
N1—Pd—Cl89.09 (6)C2—C3—H2119.7
N1i—Pd—Cl90.91 (6)C4—C3—H2119.7
N1—Pd—Cli90.91 (6)C5—C4—C3119.3 (2)
N1i—Pd—Cli89.09 (6)C5—C4—S123.6 (2)
Cl—Pd—Cli180C3—C4—S117.18 (19)
C4—S—C7103.39 (13)C4—C5—C6120.3 (2)
C1—N1—Pd112.88 (14)C4—C5—H6119.9
C1—N1—H1A109.0C6—C5—H6119.9
Pd—N1—H1A109.0C1—C6—C5120.1 (2)
C1—N1—H1B109.0C1—C6—H5119.9
Pd—N1—H1B109.0C5—C6—H5119.9
H1A—N1—H1B107.8S—C7—H7A109.5
C6—C1—C2120.1 (2)S—C7—H7B109.5
C6—C1—N1120.0 (2)H7A—C7—H7B109.5
C2—C1—N1119.8 (2)S—C7—H7C109.5
C3—C2—C1119.6 (2)H7A—C7—H7C109.5
C3—C2—H3120.2H7B—C7—H7C109.5
C1—C2—H3120.2
N1i—Pd—N1—C1146 (28)C2—C3—C4—S179.4 (2)
Cl—Pd—N1—C195.98 (16)C7—S—C4—C516.0 (3)
Cli—Pd—N1—C184.02 (16)C7—S—C4—C3164.0 (2)
Pd—N1—C1—C696.3 (2)C3—C4—C5—C60.0 (4)
Pd—N1—C1—C282.0 (2)S—C4—C5—C6179.96 (19)
C6—C1—C2—C30.3 (4)C2—C1—C6—C50.9 (4)
N1—C1—C2—C3178.6 (2)N1—C1—C6—C5179.2 (2)
C1—C2—C3—C40.5 (4)C4—C5—C6—C10.8 (4)
C2—C3—C4—C50.6 (4)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1A···Clii0.902.503.376 (2)165
N1—H1B···Cliii0.902.503.321 (2)152
Symmetry codes: (ii) x+1, y+1/2, z+3/2; (iii) x, y+1/2, z+1/2.
 

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