trans-Bis­(benzyl­amine)­di­chloro­palladium(II) bis(di­methyl sulfoxide) solvate

The title compound, [PdCl₂(C₇H₉N)₂]·2C₂H₆OS, crystallizes with two mol­ecules of di­methyl ­sulfoxide (DMSO) in monoclinic space group P2₁/n. The Pd complex is centrosymmetric and thus the phenyl rings of the benzyl­amine ligands are exo with respect to one another. The crystal packing reveals NH...O and CH...Cl hydrogen bonds between the organometallic mol­ecule and the DMSO mol­ecules, resulting in infinite chains. The distances of the ortho-H atoms on the phenyl ring to the metal center are in the range 4.71–5.34 Å, precluding any significant intramolecular Pd...H interactions.

Computing details

Data collection: CrystalClear (Rigaku Corporation, 1999); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS86 (Sheldrick, 1990); program(s) used to refine structure: SHELXL93 (Sheldrick, 1993); molecular graphics: SHELXTL (Sheldrick, 1990); software used to prepare material for publication: SHELXTL.

Trans-Dichlorodibenzylaminepalladium(II)

Crystal data

[PdCl2(C7H9N)2]·2C2H6OS	F(000) = 560
Mr = 547.86	Dx = 1.556 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 7.242 (2) Å	Cell parameters from 12890 reflections
b = 16.187 (5) Å	θ = 3–30.6°
c = 10.596 (3) Å	µ = 1.22 mm^−1
β = 109.70 (1)°	T = 173 K
V = 1169.4 (6) Å^3	Plate, yellow
Z = 2	0.38 × 0.23 × 0.12 mm

Data collection

Rigaku AFC8/Mercury CCD diffractometer	3088 independent reflections
Radiation source: fine-focus sealed tube	2703 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.018
ω scans	θmax = 30.6°, θmin = 3.0°
Absorption correction: analytical (CrystalClear; Rigaku Corporation, 1999)	h = 0→9
Tmin = 0.500, Tmax = 0.864	k = −22→22
12890 measured reflections	l = −14→14

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.026	H-atom parameters constrained
wR(F^2) = 0.059	Calculated w = 1/[σ^2(Fo^2) + (0.015P)^2 + 1.2P] where P = (Fo^2 + 2Fc^2)/3
S = 1.09	(Δ/σ)max = 0.001
3088 reflections	Δρmax = 0.80 e Å^−3
130 parameters	Δρmin = −0.73 e Å^−3
0 restraints	Extinction correction: SHELXL93 (Sheldrick, 1993), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0117 (18)

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Pd	0.0000	0.0000	0.5000	0.01804 (8)
Cl	0.14461 (7)	0.05561 (3)	0.71091 (5)	0.02712 (12)
N	−0.2573 (2)	0.05810 (9)	0.4856 (2)	0.0204 (3)
H1A	−0.2860	0.04779	0.5603	0.033 (3)*
H1B	−0.3543	0.03678	0.4157	0.033 (3)*
C2	−0.2506 (3)	0.14866 (12)	0.4676 (2)	0.0236 (4)
H2A	−0.2090	0.15930	0.3922	0.033 (3)*
H2B	−0.1533	0.17154	0.5454	0.033 (3)*
C3	−0.4421 (3)	0.19311 (11)	0.4458 (2)	0.0210 (3)
C4	−0.5670 (3)	0.17323 (12)	0.5166 (2)	0.0239 (4)
H4A	−0.5337	0.12874	0.5802	0.032 (3)*
C5	−0.7397 (3)	0.21723 (13)	0.4957 (2)	0.0283 (4)
H5A	−0.8246	0.20288	0.5451	0.032 (3)*
C6	−0.7902 (3)	0.28194 (13)	0.4040 (2)	0.0299 (4)
H6A	−0.9102	0.31183	0.3891	0.032 (3)*
C7	−0.6658 (3)	0.30282 (12)	0.3344 (2)	0.0277 (4)
H7A	−0.6990	0.34773	0.2716	0.032 (3)*
C8	−0.4932 (3)	0.25890 (12)	0.3552 (2)	0.0241 (4)
H8A	−0.4077	0.27401	0.3067	0.032 (3)*
S	−0.25387 (9)	−0.02443 (3)	0.85229 (5)	0.03160 (13)
O	−0.3700 (2)	0.00169 (9)	0.71130 (15)	0.0289 (3)
C9	−0.4180 (4)	−0.0858 (2)	0.9076 (2)	0.0425 (6)
H9A	−0.5335	−0.0543	0.9001	0.062 (4)*
H9B	−0.3543	−0.1016	0.9994	0.062 (4)*
H9C	−0.4541	−0.1345	0.8529	0.062 (4)*
C10	−0.0956 (4)	−0.10537 (15)	0.8374 (3)	0.0388 (5)
H10A	0.0000	−0.0835	0.8020	0.062 (4)*
H10B	−0.1714	−0.1472	0.7782	0.062 (4)*
H10C	−0.0301	−0.1290	0.9241	0.062 (4)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pd	0.01657 (11)	0.01723 (11)	0.01963 (11)	0.00221 (7)	0.00519 (7)	0.00030 (7)
Cl	0.0254 (2)	0.0296 (2)	0.0239 (2)	0.0025 (2)	0.0051 (2)	−0.0044 (2)
N	0.0185 (7)	0.0198 (7)	0.0231 (7)	0.0025 (6)	0.0072 (6)	0.0003 (6)
C2	0.0206 (9)	0.0201 (8)	0.0308 (9)	0.0010 (7)	0.0095 (7)	0.0028 (7)
C3	0.0192 (8)	0.0181 (8)	0.0244 (8)	0.0006 (7)	0.0056 (7)	−0.0017 (7)
C4	0.0209 (9)	0.0223 (8)	0.0275 (9)	0.0002 (7)	0.0066 (7)	0.0033 (7)
C5	0.0220 (9)	0.0280 (10)	0.0368 (11)	0.0004 (8)	0.0123 (8)	−0.0020 (8)
C6	0.0237 (9)	0.0263 (9)	0.0355 (11)	0.0059 (8)	0.0045 (8)	−0.0024 (8)
C7	0.0322 (10)	0.0199 (8)	0.0257 (9)	0.0047 (8)	0.0028 (8)	0.0010 (7)
C8	0.0271 (9)	0.0201 (8)	0.0243 (9)	0.0000 (7)	0.0078 (7)	−0.0002 (7)
S	0.0404 (3)	0.0217 (2)	0.0235 (2)	−0.0029 (2)	−0.0013 (2)	0.0002 (2)
O	0.0256 (7)	0.0302 (7)	0.0261 (7)	−0.0009 (6)	0.0026 (6)	0.0074 (6)
C9	0.058 (2)	0.0408 (13)	0.0317 (11)	0.0018 (12)	0.0195 (11)	0.0056 (10)
C10	0.0324 (12)	0.0331 (11)	0.0434 (13)	0.0027 (9)	0.0027 (10)	0.0103 (10)

Geometric parameters (Å, º)

Pd—N	2.046 (2)	C4—C5	1.390 (3)
Pd—N^i	2.046 (2)	C5—C6	1.392 (3)
Pd—Cl	2.3072 (7)	C6—C7	1.384 (3)
Pd—Cl^i	2.3072 (7)	C7—C8	1.390 (3)
N—C2	1.481 (2)	S—O	1.507 (2)
C2—C3	1.510 (3)	S—C10	1.782 (3)
C3—C4	1.393 (3)	S—C9	1.793 (3)
C3—C8	1.397 (3)
N—Pd—N^i	180.0	C8—C3—C2	119.0 (2)
N—Pd—Cl	89.86 (5)	C5—C4—C3	120.6 (2)
N^i—Pd—Cl	90.14 (5)	C4—C5—C6	120.5 (2)
N—Pd—Cl^i	90.14 (5)	C7—C6—C5	119.4 (2)
N^i—Pd—Cl^i	89.86 (5)	C6—C7—C8	120.2 (2)
Cl—Pd—Cl^i	180.0	C7—C8—C3	121.0 (2)
C2—N—Pd	113.33 (12)	O—S—C10	106.21 (11)
N—C2—C3	115.0 (2)	O—S—C9	105.65 (12)
C4—C3—C8	118.4 (2)	C10—S—C9	97.96 (13)
C4—C3—C2	122.5 (2)

Symmetry code: (i) −x, −y, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N—H1A···O	0.90	2.04	2.922 (2)	168
N—H1B···O^ii	0.90	2.09	2.963 (2)	163
C10—H10A···Cl	0.90	2.79	3.631 (3)	147

Symmetry code: (ii) −x+1/2, y+1/2, −z+1/2.