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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806046939/om2067sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806046939/om2067Isup2.hkl
Contains datablock I

CCDC reference: 630210

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

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Computing details top

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) top
Crystal data top
[PdCl2(C10H10ClN2)2]F(000) = 496
Mr = 493.70Dx = 1.686 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 6327 reflections
a = 6.7632 (1) Åθ = 3.1–28.2°
b = 20.6542 (4) ŵ = 1.24 mm1
c = 7.5512 (1) ÅT = 150 K
β = 112.749 (2)°Prism, yellow
V = 972.76 (3) Å30.25 × 0.20 × 0.17 mm
Z = 2
Data collection top
Bruker SMART APEXII
diffractometer
2393 independent reflections
Radiation source: fine-focus sealed tube2170 reflections with I > 2σ
Graphite monochromatorRint = 0.018
ω scansθmax = 28.2°, θmin = 2.0°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
h = 98
Tmin = 0.747, Tmax = 0.817k = 2727
9632 measured reflectionsl = 1010
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)] = 0.018Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.048H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.0249P)2 + 0.4092P]
where P = (Fo2 + 2Fc2)/3
2393 reflections(Δ/σ)max = 0.001
124 parametersΔρmax = 0.47 e Å3
0 restraintsΔρmin = 0.47 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
C10.7731 (2)0.05913 (7)0.3790 (2)0.0174 (3)
H10.66290.05400.42650.021*
C20.9516 (2)0.05640 (7)0.1941 (2)0.0199 (3)
H20.98820.04890.08640.024*
C31.0802 (2)0.08468 (7)0.3614 (2)0.0207 (3)
H31.22180.10030.39280.025*
C41.0326 (2)0.11763 (7)0.6666 (2)0.0196 (3)
H4A1.18890.11160.73640.024*
H4B0.95920.09660.74220.024*
C50.9817 (2)0.18923 (7)0.6499 (2)0.0189 (3)
C60.7956 (3)0.21176 (8)0.6665 (3)0.0246 (3)
H60.69970.18200.68740.030*
C70.7494 (3)0.27757 (8)0.6528 (3)0.0291 (4)
H70.62250.29270.66470.035*
C80.8883 (3)0.32101 (8)0.6217 (3)0.0284 (4)
H80.85680.36600.61240.034*
C91.0729 (3)0.29915 (8)0.6040 (3)0.0301 (4)
H91.16770.32910.58190.036*
C101.1198 (3)0.23327 (8)0.6185 (3)0.0255 (3)
H101.24720.21840.60690.031*
Cl10.58155 (6)0.052110 (18)0.23194 (6)0.02206 (9)
N10.9646 (2)0.08622 (6)0.47687 (18)0.0177 (3)
N20.7589 (2)0.04039 (6)0.20616 (18)0.0164 (2)
Pd10.50000.00000.00000.01409 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0202 (7)0.0147 (6)0.0175 (7)0.0007 (5)0.0075 (6)0.0005 (6)
C20.0212 (7)0.0196 (7)0.0206 (8)0.0006 (6)0.0100 (6)0.0005 (6)
C30.0190 (7)0.0214 (7)0.0223 (8)0.0007 (6)0.0086 (6)0.0004 (6)
C40.0232 (7)0.0179 (7)0.0156 (7)0.0014 (6)0.0052 (6)0.0019 (6)
C50.0231 (7)0.0171 (7)0.0144 (7)0.0018 (6)0.0048 (6)0.0024 (6)
C60.0249 (8)0.0221 (8)0.0281 (9)0.0037 (6)0.0116 (7)0.0031 (7)
C70.0278 (8)0.0241 (8)0.0340 (10)0.0031 (7)0.0104 (8)0.0038 (7)
C80.0373 (9)0.0171 (7)0.0259 (9)0.0001 (7)0.0069 (8)0.0016 (7)
C90.0386 (10)0.0210 (8)0.0324 (10)0.0094 (7)0.0155 (8)0.0023 (7)
C100.0257 (8)0.0237 (8)0.0287 (9)0.0042 (6)0.0122 (7)0.0048 (7)
Cl10.02376 (17)0.02565 (18)0.01776 (18)0.00560 (14)0.00910 (14)0.00268 (15)
N10.0210 (6)0.0150 (6)0.0169 (7)0.0004 (5)0.0070 (5)0.0006 (5)
N20.0196 (6)0.0135 (5)0.0160 (6)0.0000 (4)0.0067 (5)0.0002 (5)
Pd10.01679 (8)0.01211 (8)0.01414 (9)0.00099 (5)0.00682 (6)0.00033 (6)
Geometric parameters (Å, º) top
C1—N21.3283 (19)C6—C71.390 (2)
C1—N11.3400 (19)C6—H60.9500
C1—H10.9500C7—C81.384 (3)
C2—C31.358 (2)C7—H70.9500
C2—N21.3817 (19)C8—C91.381 (3)
C2—H20.9500C8—H80.9500
C3—N11.3783 (19)C9—C101.392 (2)
C3—H30.9500C9—H90.9500
C4—N11.475 (2)C10—H100.9500
C4—C51.512 (2)Cl1—Pd12.2972 (4)
C4—H4A0.9900N2—Pd12.0190 (12)
C4—H4B0.9900Pd1—N2i2.0190 (12)
C5—C101.389 (2)Pd1—Cl1i2.2972 (4)
C5—C61.392 (2)
N2—C1—N1110.57 (13)C6—C7—H7120.0
N2—C1—H1124.7C9—C8—C7120.20 (16)
N1—C1—H1124.7C9—C8—H8119.9
C3—C2—N2108.81 (14)C7—C8—H8119.9
C3—C2—H2125.6C8—C9—C10119.93 (16)
N2—C2—H2125.6C8—C9—H9120.0
C2—C3—N1106.41 (13)C10—C9—H9120.0
C2—C3—H3126.8C5—C10—C9120.38 (16)
N1—C3—H3126.8C5—C10—H10119.8
N1—C4—C5111.93 (13)C9—C10—H10119.8
N1—C4—H4A109.2C1—N1—C3107.76 (13)
C5—C4—H4A109.2C1—N1—C4126.26 (13)
N1—C4—H4B109.2C3—N1—C4125.76 (13)
C5—C4—H4B109.2C1—N2—C2106.45 (12)
H4A—C4—H4B107.9C1—N2—Pd1126.14 (10)
C10—C5—C6119.20 (14)C2—N2—Pd1127.36 (10)
C10—C5—C4120.56 (14)N2—Pd1—N2i180.0
C6—C5—C4120.24 (14)N2—Pd1—Cl190.12 (4)
C7—C6—C5120.36 (15)N2i—Pd1—Cl189.88 (4)
C7—C6—H6119.8N2—Pd1—Cl1i89.88 (4)
C5—C6—H6119.8N2i—Pd1—Cl1i90.12 (4)
C8—C7—C6119.93 (16)Cl1—Pd1—Cl1i180.0
C8—C7—H7120.0
C2—N2—Pd1—Cl131.93 (12)
Symmetry code: (i) x+1, y, z.
 

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