trans-Di­chloro­bis(3,4-lutidine-κN)­palladium(II)

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.

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

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Computing details

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)

Crystal data

[PdCl2(C7H9N)2]	F(000) = 392
Mr = 391.60	Dx = 1.667 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 25 reflections
a = 8.2331 (9) Å	θ = 15.0–30.0°
b = 7.0910 (5) Å	µ = 1.52 mm^−1
c = 13.5417 (13) Å	T = 293 K
β = 99.338 (8)°	Block, orange–yellow
V = 780.10 (13) Å^3	0.60 × 0.54 × 0.30 mm
Z = 2

Data collection

Siemens P4 diffractometer	1886 independent reflections
Radiation source: Sealed Tube	1755 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.039
Detector resolution: 0.0 pixels mm^-1	θmax = 28.0°, θmin = 2.7°
θ–2θ scans	h = −10→10
Absorption correction: ψ scan (North et al., 1968)	k = −9→9
Tmin = 0.415, Tmax = 0.630	l = −17→17
7236 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.032	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.084	H-atom parameters constrained
S = 1.18	w = 1/[σ^2(Fo^2) + (0.0481P)^2 + 0.2651P] where P = (Fo^2 + 2Fc^2)/3
1886 reflections	(Δ/σ)max < 0.001
90 parameters	Δρmax = 0.39 e Å^−3
0 restraints	Δρmin = −1.74 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Pd	0.0000	0.0000	0.0000	0.03081 (11)
Cl	−0.13624 (9)	−0.26742 (9)	0.03606 (5)	0.05187 (18)
N	0.0260 (2)	0.0788 (3)	0.14546 (13)	0.0338 (4)
C1	−0.0257 (3)	0.2473 (3)	0.17311 (15)	0.0350 (4)
H1	−0.0726	0.3304	0.1234	0.042*
C2	−0.0128 (3)	0.3038 (3)	0.27189 (16)	0.0364 (4)
C3	0.0645 (3)	0.1813 (3)	0.34656 (16)	0.0363 (4)
C4	0.1181 (4)	0.0094 (3)	0.3175 (2)	0.0434 (6)
H4	0.1698	−0.0740	0.3655	0.052*
C5	0.0957 (3)	−0.0403 (4)	0.21743 (19)	0.0408 (5)
H5	0.1296	−0.1588	0.1995	0.049*
C6	−0.0775 (7)	0.4926 (3)	0.2964 (3)	0.0605 (10)
H6A	−0.1224	0.5565	0.2356	0.091*
H6B	0.0105	0.5663	0.3324	0.091*
H6C	−0.1620	0.4760	0.3368	0.091*
C7	0.0904 (4)	0.2360 (4)	0.45532 (17)	0.0502 (6)
H7A	0.1516	0.1389	0.4944	0.075*
H7B	−0.0145	0.2514	0.4767	0.075*
H7C	0.1504	0.3524	0.4643	0.075*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pd	0.03586 (16)	0.03342 (16)	0.02327 (15)	0.00276 (7)	0.00515 (10)	−0.00426 (6)
Cl	0.0711 (4)	0.0485 (3)	0.0377 (3)	−0.0180 (3)	0.0139 (3)	−0.0053 (2)
N	0.0393 (9)	0.0366 (10)	0.0258 (8)	0.0019 (8)	0.0062 (7)	−0.0033 (7)
C1	0.0415 (11)	0.0363 (10)	0.0276 (9)	0.0023 (8)	0.0064 (8)	−0.0007 (8)
C2	0.0448 (12)	0.0358 (10)	0.0308 (10)	−0.0030 (9)	0.0128 (9)	−0.0043 (8)
C3	0.0369 (10)	0.0460 (12)	0.0265 (9)	−0.0060 (9)	0.0067 (8)	−0.0031 (8)
C4	0.0476 (15)	0.0516 (16)	0.0290 (13)	0.0075 (9)	0.0001 (11)	0.0028 (8)
C5	0.0494 (14)	0.0421 (10)	0.0303 (11)	0.0119 (11)	0.0042 (10)	−0.0028 (10)
C6	0.100 (3)	0.0443 (17)	0.0412 (17)	0.0138 (13)	0.0232 (19)	−0.0057 (9)
C7	0.0608 (15)	0.0624 (16)	0.0272 (10)	−0.0078 (12)	0.0062 (10)	−0.0069 (10)

Geometric parameters (Å, º)

Pd—N^i	2.0252 (17)	C3—C7	1.504 (3)
Pd—N	2.0252 (17)	C4—C5	1.384 (4)
Pd—Cl	2.2957 (6)	C4—H4	0.93
Pd—Cl^i	2.2957 (6)	C5—H5	0.93
N—C1	1.342 (3)	C6—H6a	0.96
N—C5	1.346 (3)	C6—H6b	0.96
C1—C2	1.384 (3)	C6—H6c	0.96
C1—H1	0.93	C7—H7a	0.96
C2—C3	1.404 (3)	C7—H7b	0.96
C2—C6	1.498 (3)	C7—H7c	0.96
C3—C4	1.375 (3)
N^i—Pd—N	180.00 (15)	C3—C4—C5	120.6 (2)
N^i—Pd—Cl	90.05 (6)	C3—C4—H4	119.7
N—Pd—Cl	89.95 (6)	C5—C4—H4	119.7
N^i—Pd—Cl^i	89.95 (6)	N—C5—C4	121.5 (2)
N—Pd—Cl^i	90.05 (6)	N—C5—H5	119.3
Cl—Pd—Cl^i	180.00 (4)	C4—C5—H5	119.3
C1—N—C5	118.31 (19)	C2—C6—H6A	109.5
C1—N—Pd	121.93 (14)	C2—C6—H6B	109.5
C5—N—Pd	119.76 (16)	H6A—C6—H6B	109.5
N—C1—C2	123.3 (2)	C2—C6—H6C	109.5
N—C1—H1	118.3	H6A—C6—H6C	109.5
C2—C1—H1	118.3	H6B—C6—H6C	109.5
C1—C2—C3	118.2 (2)	C3—C7—H7A	109.5
C1—C2—C6	119.9 (2)	C3—C7—H7B	109.5
C3—C2—C6	121.9 (2)	H7A—C7—H7B	109.5
C4—C3—C2	118.1 (2)	C3—C7—H7C	109.5
C4—C3—C7	120.5 (2)	H7A—C7—H7C	109.5
C2—C3—C7	121.4 (2)	H7B—C7—H7C	109.5
Cl—Pd—N—C1	−125.15 (17)	C6—C2—C3—C4	179.1 (3)
Cl^i—Pd—N—C1	54.85 (17)	C1—C2—C3—C7	177.2 (2)
Cl—Pd—N—C5	54.32 (19)	C6—C2—C3—C7	−1.6 (4)
Cl^i—Pd—N—C5	−125.68 (19)	C2—C3—C4—C5	−0.1 (4)
C5—N—C1—C2	−0.8 (3)	C7—C3—C4—C5	−179.4 (3)
Pd—N—C1—C2	178.63 (17)	C1—N—C5—C4	−1.6 (4)
N—C1—C2—C3	2.7 (3)	Pd—N—C5—C4	178.9 (2)
N—C1—C2—C6	−178.5 (3)	C3—C4—C5—N	2.1 (5)
C1—C2—C3—C4	−2.2 (3)

Symmetry code: (i) −x, −y, −z.