Download citation
Download citation
link to html
In the title compound, trans-[PdCl2(C7H9N)2], the Pd atom lies on a crystallographic inversion centre and adopts a perfect square-planar coordination, with two chloride ligands at 2.2957 (6) Å and two N atoms of the 3,4-lutidine mol­ecules at 2.0252 (17) Å from the Pd atom.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803022840/lh6122sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803022840/lh6122Isup2.hkl
Contains datablock I

CCDC reference: 226671

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.032
  • wR factor = 0.084
  • Data-to-parameter ratio = 21.0

checkCIF/PLATON results

No syntax errors found


No errors found in this datablock

Computing details top

Data collection: XSCANS (Siemens, 1995); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1999); software used to prepare material for publication: UdMX (local program).

trans-Dichlorobis(3,4-lutidine-κN)palladium(II) top
Crystal data top
[PdCl2(C7H9N)2]F(000) = 392
Mr = 391.60Dx = 1.667 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 25 reflections
a = 8.2331 (9) Åθ = 15.0–30.0°
b = 7.0910 (5) ŵ = 1.52 mm1
c = 13.5417 (13) ÅT = 293 K
β = 99.338 (8)°Block, orange–yellow
V = 780.10 (13) Å30.60 × 0.54 × 0.30 mm
Z = 2
Data collection top
Siemens P4
diffractometer
1886 independent reflections
Radiation source: Sealed Tube1755 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.039
Detector resolution: 0.0 pixels mm-1θmax = 28.0°, θmin = 2.7°
θ–2θ scansh = 1010
Absorption correction: ψ scan
(North et al., 1968)
k = 99
Tmin = 0.415, Tmax = 0.630l = 1717
7236 measured reflections
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)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.084H-atom parameters constrained
S = 1.18 w = 1/[σ2(Fo2) + (0.0481P)2 + 0.2651P]
where P = (Fo2 + 2Fc2)/3
1886 reflections(Δ/σ)max < 0.001
90 parametersΔρmax = 0.39 e Å3
0 restraintsΔρmin = 1.74 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
Pd0.00000.00000.00000.03081 (11)
Cl0.13624 (9)0.26742 (9)0.03606 (5)0.05187 (18)
N0.0260 (2)0.0788 (3)0.14546 (13)0.0338 (4)
C10.0257 (3)0.2473 (3)0.17311 (15)0.0350 (4)
H10.07260.33040.12340.042*
C20.0128 (3)0.3038 (3)0.27189 (16)0.0364 (4)
C30.0645 (3)0.1813 (3)0.34656 (16)0.0363 (4)
C40.1181 (4)0.0094 (3)0.3175 (2)0.0434 (6)
H40.16980.07400.36550.052*
C50.0957 (3)0.0403 (4)0.21743 (19)0.0408 (5)
H50.12960.15880.19950.049*
C60.0775 (7)0.4926 (3)0.2964 (3)0.0605 (10)
H6A0.12240.55650.23560.091*
H6B0.01050.56630.33240.091*
H6C0.16200.47600.33680.091*
C70.0904 (4)0.2360 (4)0.45532 (17)0.0502 (6)
H7A0.15160.13890.49440.075*
H7B0.01450.25140.47670.075*
H7C0.15040.35240.46430.075*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pd0.03586 (16)0.03342 (16)0.02327 (15)0.00276 (7)0.00515 (10)0.00426 (6)
Cl0.0711 (4)0.0485 (3)0.0377 (3)0.0180 (3)0.0139 (3)0.0053 (2)
N0.0393 (9)0.0366 (10)0.0258 (8)0.0019 (8)0.0062 (7)0.0033 (7)
C10.0415 (11)0.0363 (10)0.0276 (9)0.0023 (8)0.0064 (8)0.0007 (8)
C20.0448 (12)0.0358 (10)0.0308 (10)0.0030 (9)0.0128 (9)0.0043 (8)
C30.0369 (10)0.0460 (12)0.0265 (9)0.0060 (9)0.0067 (8)0.0031 (8)
C40.0476 (15)0.0516 (16)0.0290 (13)0.0075 (9)0.0001 (11)0.0028 (8)
C50.0494 (14)0.0421 (10)0.0303 (11)0.0119 (11)0.0042 (10)0.0028 (10)
C60.100 (3)0.0443 (17)0.0412 (17)0.0138 (13)0.0232 (19)0.0057 (9)
C70.0608 (15)0.0624 (16)0.0272 (10)0.0078 (12)0.0062 (10)0.0069 (10)
Geometric parameters (Å, º) top
Pd—Ni2.0252 (17)C3—C71.504 (3)
Pd—N2.0252 (17)C4—C51.384 (4)
Pd—Cl2.2957 (6)C4—H40.93
Pd—Cli2.2957 (6)C5—H50.93
N—C11.342 (3)C6—H6a0.96
N—C51.346 (3)C6—H6b0.96
C1—C21.384 (3)C6—H6c0.96
C1—H10.93C7—H7a0.96
C2—C31.404 (3)C7—H7b0.96
C2—C61.498 (3)C7—H7c0.96
C3—C41.375 (3)
Ni—Pd—N180.00 (15)C3—C4—C5120.6 (2)
Ni—Pd—Cl90.05 (6)C3—C4—H4119.7
N—Pd—Cl89.95 (6)C5—C4—H4119.7
Ni—Pd—Cli89.95 (6)N—C5—C4121.5 (2)
N—Pd—Cli90.05 (6)N—C5—H5119.3
Cl—Pd—Cli180.00 (4)C4—C5—H5119.3
C1—N—C5118.31 (19)C2—C6—H6A109.5
C1—N—Pd121.93 (14)C2—C6—H6B109.5
C5—N—Pd119.76 (16)H6A—C6—H6B109.5
N—C1—C2123.3 (2)C2—C6—H6C109.5
N—C1—H1118.3H6A—C6—H6C109.5
C2—C1—H1118.3H6B—C6—H6C109.5
C1—C2—C3118.2 (2)C3—C7—H7A109.5
C1—C2—C6119.9 (2)C3—C7—H7B109.5
C3—C2—C6121.9 (2)H7A—C7—H7B109.5
C4—C3—C2118.1 (2)C3—C7—H7C109.5
C4—C3—C7120.5 (2)H7A—C7—H7C109.5
C2—C3—C7121.4 (2)H7B—C7—H7C109.5
Cl—Pd—N—C1125.15 (17)C6—C2—C3—C4179.1 (3)
Cli—Pd—N—C154.85 (17)C1—C2—C3—C7177.2 (2)
Cl—Pd—N—C554.32 (19)C6—C2—C3—C71.6 (4)
Cli—Pd—N—C5125.68 (19)C2—C3—C4—C50.1 (4)
C5—N—C1—C20.8 (3)C7—C3—C4—C5179.4 (3)
Pd—N—C1—C2178.63 (17)C1—N—C5—C41.6 (4)
N—C1—C2—C32.7 (3)Pd—N—C5—C4178.9 (2)
N—C1—C2—C6178.5 (3)C3—C4—C5—N2.1 (5)
C1—C2—C3—C42.2 (3)
Symmetry code: (i) x, y, z.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds