trans-Bis(1-benzyl­imidazole)dichloro­palladium(II)

The structure of the title compound, [PdCl₂(C₁₀H₁₀N₂)₂], has the palladium center situated on a center of inversion. The imidazole group is twisted from the square coordination plane with a C-N-Pd-Cl torsion angle of 31.93 (12)°; this is different from the angle reported in closely related structures.

Key indicators

• Single-crystal X-ray study
• T = 150 K
• Mean [sigma](C-C)= 0.002 Å
• R factor = 0.018
• wR factor = 0.048
• Data-to-parameter ratio = 19.3

checkCIF/PLATON results

No syntax errors found


No errors found in this datablock

---

Computing details

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

trans-Bis(1-benzylimidazole)dichloropalladium(II)

Crystal data

[PdCl2(C10H10ClN2)2]	F(000) = 496
Mr = 493.70	Dx = 1.686 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 6327 reflections
a = 6.7632 (1) Å	θ = 3.1–28.2°
b = 20.6542 (4) Å	µ = 1.24 mm^−1
c = 7.5512 (1) Å	T = 150 K
β = 112.749 (2)°	Prism, yellow
V = 972.76 (3) Å^3	0.25 × 0.20 × 0.17 mm
Z = 2

Data collection

Bruker SMART APEXII diffractometer	2393 independent reflections
Radiation source: fine-focus sealed tube	2170 reflections with I > 2σ
Graphite monochromator	Rint = 0.018
ω scans	θmax = 28.2°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)	h = −9→8
Tmin = 0.747, Tmax = 0.817	k = −27→27
9632 measured reflections	l = −10→10

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)] = 0.018	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.048	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0249P)^2 + 0.4092P] where P = (Fo^2 + 2Fc^2)/3
2393 reflections	(Δ/σ)max = 0.001
124 parameters	Δρmax = 0.47 e Å^−3
0 restraints	Δρmin = −0.47 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
C1	0.7731 (2)	0.05913 (7)	0.3790 (2)	0.0174 (3)
H1	0.6629	0.0540	0.4265	0.021*
C2	0.9516 (2)	0.05640 (7)	0.1941 (2)	0.0199 (3)
H2	0.9882	0.0489	0.0864	0.024*
C3	1.0802 (2)	0.08468 (7)	0.3614 (2)	0.0207 (3)
H3	1.2218	0.1003	0.3928	0.025*
C4	1.0326 (2)	0.11763 (7)	0.6666 (2)	0.0196 (3)
H4A	1.1889	0.1116	0.7364	0.024*
H4B	0.9592	0.0966	0.7422	0.024*
C5	0.9817 (2)	0.18923 (7)	0.6499 (2)	0.0189 (3)
C6	0.7956 (3)	0.21176 (8)	0.6665 (3)	0.0246 (3)
H6	0.6997	0.1820	0.6874	0.030*
C7	0.7494 (3)	0.27757 (8)	0.6528 (3)	0.0291 (4)
H7	0.6225	0.2927	0.6647	0.035*
C8	0.8883 (3)	0.32101 (8)	0.6217 (3)	0.0284 (4)
H8	0.8568	0.3660	0.6124	0.034*
C9	1.0729 (3)	0.29915 (8)	0.6040 (3)	0.0301 (4)
H9	1.1677	0.3291	0.5819	0.036*
C10	1.1198 (3)	0.23327 (8)	0.6185 (3)	0.0255 (3)
H10	1.2472	0.2184	0.6069	0.031*
Cl1	0.58155 (6)	0.052110 (18)	−0.23194 (6)	0.02206 (9)
N1	0.9646 (2)	0.08622 (6)	0.47687 (18)	0.0177 (3)
N2	0.7589 (2)	0.04039 (6)	0.20616 (18)	0.0164 (2)
Pd1	0.5000	0.0000	0.0000	0.01409 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0202 (7)	0.0147 (6)	0.0175 (7)	−0.0007 (5)	0.0075 (6)	0.0005 (6)
C2	0.0212 (7)	0.0196 (7)	0.0206 (8)	0.0006 (6)	0.0100 (6)	−0.0005 (6)
C3	0.0190 (7)	0.0214 (7)	0.0223 (8)	−0.0007 (6)	0.0086 (6)	−0.0004 (6)
C4	0.0232 (7)	0.0179 (7)	0.0156 (7)	−0.0014 (6)	0.0052 (6)	−0.0019 (6)
C5	0.0231 (7)	0.0171 (7)	0.0144 (7)	−0.0018 (6)	0.0048 (6)	−0.0024 (6)
C6	0.0249 (8)	0.0221 (8)	0.0281 (9)	−0.0037 (6)	0.0116 (7)	−0.0031 (7)
C7	0.0278 (8)	0.0241 (8)	0.0340 (10)	0.0031 (7)	0.0104 (8)	−0.0038 (7)
C8	0.0373 (9)	0.0171 (7)	0.0259 (9)	−0.0001 (7)	0.0069 (8)	−0.0016 (7)
C9	0.0386 (10)	0.0210 (8)	0.0324 (10)	−0.0094 (7)	0.0155 (8)	−0.0023 (7)
C10	0.0257 (8)	0.0237 (8)	0.0287 (9)	−0.0042 (6)	0.0122 (7)	−0.0048 (7)
Cl1	0.02376 (17)	0.02565 (18)	0.01776 (18)	−0.00560 (14)	0.00910 (14)	0.00268 (15)
N1	0.0210 (6)	0.0150 (6)	0.0169 (7)	−0.0004 (5)	0.0070 (5)	−0.0006 (5)
N2	0.0196 (6)	0.0135 (5)	0.0160 (6)	0.0000 (4)	0.0067 (5)	0.0002 (5)
Pd1	0.01679 (8)	0.01211 (8)	0.01414 (9)	−0.00099 (5)	0.00682 (6)	−0.00033 (6)

Geometric parameters (Å, º)

C1—N2	1.3283 (19)	C6—C7	1.390 (2)
C1—N1	1.3400 (19)	C6—H6	0.9500
C1—H1	0.9500	C7—C8	1.384 (3)
C2—C3	1.358 (2)	C7—H7	0.9500
C2—N2	1.3817 (19)	C8—C9	1.381 (3)
C2—H2	0.9500	C8—H8	0.9500
C3—N1	1.3783 (19)	C9—C10	1.392 (2)
C3—H3	0.9500	C9—H9	0.9500
C4—N1	1.475 (2)	C10—H10	0.9500
C4—C5	1.512 (2)	Cl1—Pd1	2.2972 (4)
C4—H4A	0.9900	N2—Pd1	2.0190 (12)
C4—H4B	0.9900	Pd1—N2^i	2.0190 (12)
C5—C10	1.389 (2)	Pd1—Cl1^i	2.2972 (4)
C5—C6	1.392 (2)
N2—C1—N1	110.57 (13)	C6—C7—H7	120.0
N2—C1—H1	124.7	C9—C8—C7	120.20 (16)
N1—C1—H1	124.7	C9—C8—H8	119.9
C3—C2—N2	108.81 (14)	C7—C8—H8	119.9
C3—C2—H2	125.6	C8—C9—C10	119.93 (16)
N2—C2—H2	125.6	C8—C9—H9	120.0
C2—C3—N1	106.41 (13)	C10—C9—H9	120.0
C2—C3—H3	126.8	C5—C10—C9	120.38 (16)
N1—C3—H3	126.8	C5—C10—H10	119.8
N1—C4—C5	111.93 (13)	C9—C10—H10	119.8
N1—C4—H4A	109.2	C1—N1—C3	107.76 (13)
C5—C4—H4A	109.2	C1—N1—C4	126.26 (13)
N1—C4—H4B	109.2	C3—N1—C4	125.76 (13)
C5—C4—H4B	109.2	C1—N2—C2	106.45 (12)
H4A—C4—H4B	107.9	C1—N2—Pd1	126.14 (10)
C10—C5—C6	119.20 (14)	C2—N2—Pd1	127.36 (10)
C10—C5—C4	120.56 (14)	N2—Pd1—N2^i	180.0
C6—C5—C4	120.24 (14)	N2—Pd1—Cl1	90.12 (4)
C7—C6—C5	120.36 (15)	N2^i—Pd1—Cl1	89.88 (4)
C7—C6—H6	119.8	N2—Pd1—Cl1^i	89.88 (4)
C5—C6—H6	119.8	N2^i—Pd1—Cl1^i	90.12 (4)
C8—C7—C6	119.93 (16)	Cl1—Pd1—Cl1^i	180.0
C8—C7—H7	120.0
C2—N2—Pd1—Cl1	−31.93 (12)

Symmetry code: (i) −x+1, −y, −z.