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The title compound, [Pd2Cl2(μ-C6H5Se)2(C18H15P)2], crystallizes as a centrosymmetric phenyl­selenolato-bridged dinuclear palladium complex. The Pd atom shows a slightly distorted square-planar coordination geometry, with the Pd—Se distance trans to the terminal Cl ligand at 2.4174 (6) Å and that trans to the tri­phenyl phospine at 2.4748 (7) Å. These values are consistent with the relative trans influence of Cl and PPh3. The terminal Cl ligands are in trans positions with respect to each other.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804000960/fl6080sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804000960/fl6080Isup2.hkl
Contains datablock I

CCDC reference: 234821

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • R factor = 0.038
  • wR factor = 0.094
  • Data-to-parameter ratio = 19.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Pd1 - Se1 = 8.37 su
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 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: COLLECT (Hooft, 1998); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: DENZO-SMN; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg & Berndt, 1999); software used to prepare material for publication: WinGX (Farrugia, 1999).

Di-µ-phenylselenolato-bis[chloro(triphenylphosphine)palladium(II)] top
Crystal data top
[Pd2Cl2(C6H5Se)2(C18H15P)2]F(000) = 1104
Mr = 1120.36Dx = 1.724 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 4136 reflections
a = 8.878 (2) Åθ = 3.8–27.5°
b = 17.533 (4) ŵ = 2.75 mm1
c = 14.398 (3) ÅT = 150 K
β = 105.60 (3)°Needle, orange
V = 2158.7 (9) Å30.25 × 0.15 × 0.08 mm
Z = 2
Data collection top
Bruker-Nonius KappaCCD area-detector
diffractometer
4914 independent reflections
Radiation source: fine-focus sealed tube4136 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.058
φ scans, and ω scans with κ offsetsθmax = 27.5°, θmin = 3.8°
Absorption correction: psi scan
(SHELXTL; Bruker, 2001)
h = 1111
Tmin = 0.546, Tmax = 0.810k = 2222
23990 measured reflectionsl = 1818
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)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.094H-atom parameters constrained
S = 1.09 w = 1/[σ2(Fo2) + (0.034P)2 + 3.9989P]
where P = (Fo2 + 2Fc2)/3
4914 reflections(Δ/σ)max = 0.001
253 parametersΔρmax = 0.91 e Å3
0 restraintsΔρmin = 0.94 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Pd10.48993 (3)0.451527 (15)0.110794 (19)0.02584 (9)
Se10.53919 (4)0.57869 (2)0.06105 (3)0.02807 (11)
Cl10.39683 (13)0.32927 (5)0.12931 (7)0.0404 (2)
P10.51096 (11)0.48003 (5)0.27025 (7)0.0260 (2)
C10.3337 (5)0.6171 (2)0.0582 (3)0.0304 (8)
C20.3213 (5)0.6758 (2)0.1203 (3)0.0376 (9)
H20.41270.69960.15920.045*
C30.1743 (6)0.6995 (3)0.1252 (3)0.0465 (11)
H30.16560.73890.16880.056*
C40.0408 (6)0.6663 (3)0.0673 (4)0.0482 (11)
H40.05900.68270.07160.058*
C50.0517 (5)0.6097 (3)0.0037 (3)0.0433 (10)
H50.04050.58790.03710.052*
C60.1972 (5)0.5845 (2)0.0010 (3)0.0361 (9)
H60.20470.54490.04450.043*
C1110.3241 (4)0.4603 (2)0.2925 (3)0.0308 (8)
C1120.3073 (5)0.4089 (2)0.3635 (3)0.0420 (10)
H1120.39740.38640.40550.050*
C1130.1617 (6)0.3909 (3)0.3726 (5)0.0589 (14)
H1130.15060.35620.42100.071*
C1140.0312 (6)0.4238 (3)0.3109 (5)0.0628 (15)
H1140.06970.41000.31590.075*
C1150.0448 (5)0.4767 (3)0.2416 (4)0.0533 (12)
H1150.04560.50050.20150.064*
C1160.1913 (5)0.4942 (3)0.2318 (3)0.0408 (9)
H1160.20190.52930.18370.049*
C1210.5578 (4)0.5782 (2)0.3091 (3)0.0291 (8)
C1220.4626 (5)0.6217 (2)0.3509 (3)0.0371 (9)
H1220.37030.60020.36150.045*
C1230.5034 (6)0.6970 (3)0.3773 (3)0.0490 (12)
H1230.43730.72710.40450.059*
C1240.6379 (6)0.7278 (3)0.3643 (3)0.0515 (12)
H1240.66450.77910.38280.062*
C1250.7350 (5)0.6850 (3)0.3246 (3)0.0445 (11)
H1250.82860.70660.31640.053*
C1260.6954 (5)0.6100 (2)0.2967 (3)0.0351 (8)
H1260.76210.58040.26910.042*
C1310.6529 (4)0.4239 (2)0.3593 (3)0.0311 (8)
C1320.7394 (5)0.4577 (3)0.4454 (3)0.0421 (10)
H1320.72540.51010.45750.051*
C1330.8464 (6)0.4138 (3)0.5132 (3)0.0491 (11)
H1330.90560.43670.57150.059*
C1340.8667 (5)0.3384 (3)0.4967 (4)0.0508 (12)
H1340.93960.30900.54340.061*
C1350.7829 (5)0.3050 (2)0.4135 (4)0.0489 (12)
H1350.79690.25230.40280.059*
C1360.6759 (5)0.3478 (2)0.3435 (3)0.0405 (10)
H1360.61930.32430.28500.049*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pd10.03095 (16)0.02140 (15)0.02557 (15)0.00068 (10)0.00831 (11)0.00079 (10)
Se10.0346 (2)0.02377 (19)0.02576 (19)0.00179 (14)0.00805 (15)0.00162 (13)
Cl10.0582 (6)0.0261 (5)0.0378 (5)0.0077 (4)0.0145 (5)0.0022 (4)
P10.0287 (5)0.0231 (4)0.0268 (5)0.0002 (4)0.0085 (4)0.0001 (4)
C10.039 (2)0.0252 (18)0.0281 (19)0.0037 (15)0.0112 (16)0.0022 (14)
C20.051 (2)0.029 (2)0.033 (2)0.0064 (17)0.0112 (18)0.0002 (16)
C30.061 (3)0.033 (2)0.048 (3)0.012 (2)0.020 (2)0.0011 (19)
C40.048 (3)0.048 (3)0.052 (3)0.017 (2)0.019 (2)0.008 (2)
C50.040 (2)0.042 (2)0.045 (2)0.0056 (19)0.0063 (19)0.008 (2)
C60.045 (2)0.030 (2)0.030 (2)0.0053 (17)0.0071 (17)0.0017 (15)
C1110.0314 (19)0.0295 (19)0.034 (2)0.0043 (15)0.0134 (16)0.0087 (15)
C1120.044 (2)0.034 (2)0.054 (3)0.0032 (18)0.025 (2)0.0045 (19)
C1130.059 (3)0.043 (3)0.090 (4)0.001 (2)0.048 (3)0.007 (3)
C1140.045 (3)0.067 (3)0.086 (4)0.016 (3)0.036 (3)0.015 (3)
C1150.033 (2)0.075 (4)0.051 (3)0.002 (2)0.010 (2)0.018 (3)
C1160.035 (2)0.054 (3)0.033 (2)0.0017 (19)0.0088 (17)0.0048 (18)
C1210.0326 (19)0.0279 (18)0.0253 (18)0.0006 (15)0.0052 (15)0.0017 (14)
C1220.043 (2)0.036 (2)0.032 (2)0.0002 (17)0.0081 (17)0.0083 (16)
C1230.066 (3)0.036 (2)0.043 (3)0.005 (2)0.011 (2)0.0151 (19)
C1240.071 (3)0.029 (2)0.048 (3)0.011 (2)0.005 (2)0.0108 (19)
C1250.047 (2)0.041 (2)0.039 (2)0.0156 (19)0.0002 (19)0.0006 (19)
C1260.037 (2)0.032 (2)0.032 (2)0.0011 (16)0.0028 (16)0.0001 (16)
C1310.0311 (19)0.0308 (19)0.031 (2)0.0015 (15)0.0078 (15)0.0086 (15)
C1320.051 (3)0.043 (2)0.031 (2)0.0042 (19)0.0085 (18)0.0047 (17)
C1330.047 (3)0.062 (3)0.033 (2)0.002 (2)0.0012 (19)0.009 (2)
C1340.042 (2)0.051 (3)0.053 (3)0.002 (2)0.003 (2)0.028 (2)
C1350.036 (2)0.029 (2)0.077 (3)0.0002 (17)0.009 (2)0.022 (2)
C1360.032 (2)0.032 (2)0.054 (3)0.0033 (16)0.0063 (19)0.0066 (18)
Geometric parameters (Å, º) top
Pd1—P12.3075 (10)C114—H1140.9500
Pd1—Cl12.3383 (11)C115—C1161.380 (6)
Pd1—Se12.4174 (6)C115—H1150.9500
Pd1—Se1i2.4748 (7)C116—H1160.9500
Se1—C11.935 (4)C121—C1221.390 (6)
Se1—Pd1i2.4748 (7)C121—C1261.398 (5)
P1—C1111.806 (4)C122—C1231.394 (6)
P1—C1211.823 (4)C122—H1220.9500
P1—C1311.825 (4)C123—C1241.368 (7)
C1—C21.386 (5)C123—H1230.9500
C1—C61.402 (6)C124—C1251.377 (7)
C2—C31.389 (6)C124—H1240.9500
C2—H20.9500C125—C1261.393 (6)
C3—C41.381 (7)C125—H1250.9500
C3—H30.9500C126—H1260.9500
C4—C51.371 (7)C131—C1361.379 (6)
C4—H40.9500C131—C1321.401 (6)
C5—C61.384 (6)C132—C1331.396 (6)
C5—H50.9500C132—H1320.9500
C6—H60.9500C133—C1341.365 (7)
C111—C1161.398 (6)C133—H1330.9500
C111—C1121.399 (6)C134—C1351.361 (7)
C112—C1131.371 (6)C134—H1340.9500
C112—H1120.9500C135—C1361.402 (6)
C113—C1141.382 (8)C135—H1350.9500
C113—H1130.9500C136—H1360.9500
C114—C1151.391 (8)
P1—Pd1—Cl191.24 (4)C115—C114—H114119.3
P1—Pd1—Se197.03 (3)C116—C115—C114119.2 (5)
Cl1—Pd1—Se1167.67 (3)C116—C115—H115120.4
P1—Pd1—Se1i178.69 (3)C114—C115—H115120.4
Cl1—Pd1—Se1i88.43 (3)C115—C116—C111120.1 (4)
Se1—Pd1—Se1i83.098 (18)C115—C116—H116120.0
C1—Se1—Pd194.73 (11)C111—C116—H116120.0
C1—Se1—Pd1i102.07 (12)C122—C121—C126119.4 (4)
Pd1—Se1—Pd1i96.902 (18)C122—C121—P1122.4 (3)
C111—P1—C121105.71 (17)C126—C121—P1118.2 (3)
C111—P1—C131105.43 (18)C121—C122—C123119.6 (4)
C121—P1—C131103.65 (18)C121—C122—H122120.2
C111—P1—Pd1107.63 (13)C123—C122—H122120.2
C121—P1—Pd1117.41 (12)C124—C123—C122120.6 (4)
C131—P1—Pd1115.97 (13)C124—C123—H123119.7
C2—C1—C6119.2 (4)C122—C123—H123119.7
C2—C1—Se1118.9 (3)C123—C124—C125120.5 (4)
C6—C1—Se1121.8 (3)C123—C124—H124119.8
C1—C2—C3119.6 (4)C125—C124—H124119.8
C1—C2—H2120.2C124—C125—C126119.8 (4)
C3—C2—H2120.2C124—C125—H125120.1
C4—C3—C2120.5 (4)C126—C125—H125120.1
C4—C3—H3119.7C125—C126—C121120.0 (4)
C2—C3—H3119.7C125—C126—H126120.0
C5—C4—C3120.3 (4)C121—C126—H126120.0
C5—C4—H4119.8C136—C131—C132119.0 (4)
C3—C4—H4119.8C136—C131—P1120.7 (3)
C4—C5—C6119.8 (4)C132—C131—P1120.3 (3)
C4—C5—H5120.1C133—C132—C131119.7 (4)
C6—C5—H5120.1C133—C132—H132120.2
C5—C6—C1120.4 (4)C131—C132—H132120.2
C5—C6—H6119.8C134—C133—C132120.5 (5)
C1—C6—H6119.8C134—C133—H133119.7
C116—C111—C112119.5 (4)C132—C133—H133119.7
C116—C111—P1117.9 (3)C135—C134—C133120.3 (4)
C112—C111—P1122.4 (3)C135—C134—H134119.8
C113—C112—C111120.5 (5)C133—C134—H134119.8
C113—C112—H112119.8C134—C135—C136120.4 (4)
C111—C112—H112119.8C134—C135—H135119.8
C112—C113—C114119.4 (5)C136—C135—H135119.8
C112—C113—H113120.3C131—C136—C135120.1 (4)
C114—C113—H113120.3C131—C136—H136119.9
C113—C114—C115121.3 (5)C135—C136—H136119.9
C113—C114—H114119.3
P1—Pd1—Se1—C175.90 (12)C112—C113—C114—C1152.1 (9)
Cl1—Pd1—Se1—C155.86 (18)C113—C114—C115—C1162.8 (8)
Se1i—Pd1—Se1—C1102.79 (12)C114—C115—C116—C1111.5 (7)
P1—Pd1—Se1—Pd1i178.69 (3)C112—C111—C116—C1150.3 (6)
Cl1—Pd1—Se1—Pd1i46.93 (14)P1—C111—C116—C115175.5 (3)
Se1i—Pd1—Se1—Pd1i0.0C111—P1—C121—C1222.9 (4)
Cl1—Pd1—P1—C11153.10 (14)C131—P1—C121—C122107.8 (3)
Se1—Pd1—P1—C111117.74 (13)Pd1—P1—C121—C122122.9 (3)
Cl1—Pd1—P1—C121172.11 (14)C111—P1—C121—C126177.7 (3)
Se1—Pd1—P1—C1211.27 (14)C131—P1—C121—C12671.7 (3)
Cl1—Pd1—P1—C13164.64 (14)Pd1—P1—C121—C12657.6 (3)
Se1—Pd1—P1—C131124.53 (14)C126—C121—C122—C1231.8 (6)
Pd1—Se1—C1—C2117.4 (3)P1—C121—C122—C123178.7 (3)
Pd1i—Se1—C1—C2144.5 (3)C121—C122—C123—C1241.5 (7)
Pd1—Se1—C1—C659.1 (3)C122—C123—C124—C1250.2 (7)
Pd1i—Se1—C1—C639.0 (3)C123—C124—C125—C1260.6 (7)
C6—C1—C2—C32.2 (6)C124—C125—C126—C1210.1 (6)
Se1—C1—C2—C3174.4 (3)C122—C121—C126—C1251.1 (6)
C1—C2—C3—C41.4 (6)P1—C121—C126—C125179.5 (3)
C2—C3—C4—C50.4 (7)C111—P1—C131—C13682.5 (4)
C3—C4—C5—C61.5 (7)C121—P1—C131—C136166.6 (3)
C4—C5—C6—C10.8 (6)Pd1—P1—C131—C13636.4 (4)
C2—C1—C6—C51.1 (6)C111—P1—C131—C13296.9 (4)
Se1—C1—C6—C5175.4 (3)C121—P1—C131—C13213.9 (4)
C121—P1—C111—C11672.8 (3)Pd1—P1—C131—C132144.1 (3)
C131—P1—C111—C116177.8 (3)C136—C131—C132—C1330.2 (6)
Pd1—P1—C111—C11653.5 (3)P1—C131—C132—C133179.3 (4)
C121—P1—C111—C112111.6 (4)C131—C132—C133—C1340.4 (7)
C131—P1—C111—C1122.2 (4)C132—C133—C134—C1350.1 (7)
Pd1—P1—C111—C112122.2 (3)C133—C134—C135—C1360.6 (7)
C116—C111—C112—C1131.0 (6)C132—C131—C136—C1350.9 (6)
P1—C111—C112—C113174.6 (4)P1—C131—C136—C135178.6 (3)
C111—C112—C113—C1140.2 (8)C134—C135—C136—C1311.2 (7)
Symmetry code: (i) x+1, y+1, z.
 

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