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In the title compound, [PdCl2(C6H4N2)2], the PdII cations occupy crystallographic inversion centres and adopt a slightly distorted square-planar coordination geometry. Adjacent mol­ecules are linked into one-dimensional chains via long-range pairwise Pd...Cl interactions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802011248/ob6141sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802011248/ob6141Isup2.hkl
Contains datablock I

CCDC reference: 193696

Key indicators

  • Single-crystal synchrotron study
  • T = 150 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.037
  • wR factor = 0.088
  • Data-to-parameter ratio = 20.9

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Amber Alert Alert Level B:
REFLT_03 From the CIF: _diffrn_reflns_theta_max 29.12 From the CIF: _reflns_number_total 1856 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 2118 Completeness (_total/calc) 87.63% Alert B: < 90% complete (theta max?)
Author response: ... The dataset is >97% complete to 2theta = 55 degrees.

Yellow Alert Alert Level C:
PLAT_371 Alert C Long C(sp2)-C(sp1) Bond C(4) - C(7) = 1.45 Ang. General Notes
ABSMU_01 Radiation type not identified. Calculation of _exptl_absorpt_correction_mu not performed. ABSTM_02 When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 1.698 Tmax scaled 0.935 Tmin scaled 0.570
0 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
1 Alert Level C = Please check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: LSCELL (Clegg, 1997); data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL/PC (Sheldrick, 1994); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2002).

Palladium(II)-transdichlorobis(4-cyanopyridine) top
Crystal data top
[PdCl2(C6H4N2)2]F(000) = 376
Mr = 385.52Dx = 1.800 Mg m3
Monoclinic, P21/nSynchrotron radiation, λ = 0.6890 Å
a = 3.8983 (13) ÅCell parameters from 2761 reflections
b = 25.651 (14) Åθ = 3.0–29.0°
c = 7.256 (4) ŵ = 1.67 mm1
β = 101.33 (5)°T = 150 K
V = 711.4 (6) Å3Needle, yellow-orange
Z = 20.90 × 0.04 × 0.04 mm
Data collection top
Bruker SMART CCD
diffractometer
1856 independent reflections
Radiation source: Daresbury SRS station 9.81452 reflections with I > 2σ(I)
Silicon 111 monochromatorRint = 0.040
ω rotation with narrow frames scansθmax = 29.1°, θmin = 2.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 55
Tmin = 0.336, Tmax = 0.551k = 1935
3314 measured reflectionsl = 94
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.037H-atom parameters constrained
wR(F2) = 0.088 w = 1/[σ2(Fo2) + (0.0428P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.93(Δ/σ)max = 0.001
1856 reflectionsΔρmax = 0.86 e Å3
89 parametersΔρmin = 1.03 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.008 (2)
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
Pd10.00000.00000.50000.01541 (13)
Cl10.3703 (2)0.04335 (3)0.26048 (10)0.02030 (18)
N10.0619 (7)0.06633 (10)0.6538 (4)0.0167 (5)
C20.1814 (9)0.11030 (13)0.5851 (5)0.0200 (7)
H2A0.23650.10940.46330.024*
C30.2265 (9)0.15651 (13)0.6852 (5)0.0217 (7)
H3A0.30830.18700.63350.026*
C40.1478 (8)0.15677 (13)0.8651 (5)0.0210 (7)
C50.0288 (9)0.11185 (14)0.9374 (5)0.0228 (7)
H5A0.02370.11171.05990.027*
C60.0126 (9)0.06697 (13)0.8278 (4)0.0193 (6)
H6A0.09520.03600.87640.023*
C70.1915 (10)0.20401 (15)0.9777 (6)0.0311 (8)
N80.2255 (12)0.24088 (16)1.0702 (6)0.0498 (11)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pd10.01917 (18)0.01314 (17)0.01467 (18)0.00058 (13)0.00512 (12)0.00041 (13)
Cl10.0225 (4)0.0201 (3)0.0186 (3)0.0009 (3)0.0048 (3)0.0026 (3)
N10.0192 (13)0.0143 (12)0.0179 (12)0.0017 (10)0.0063 (10)0.0009 (10)
C20.0215 (15)0.0190 (16)0.0206 (15)0.0014 (12)0.0070 (13)0.0022 (12)
C30.0205 (15)0.0162 (15)0.0294 (17)0.0012 (12)0.0075 (14)0.0002 (13)
C40.0179 (15)0.0185 (16)0.0267 (16)0.0014 (12)0.0042 (13)0.0073 (13)
C50.0235 (16)0.0249 (18)0.0198 (15)0.0016 (13)0.0039 (13)0.0009 (14)
C60.0216 (15)0.0217 (16)0.0154 (13)0.0019 (12)0.0051 (12)0.0046 (12)
C70.0296 (18)0.0239 (18)0.041 (2)0.0018 (14)0.0094 (17)0.0065 (16)
N80.054 (2)0.036 (2)0.061 (3)0.0053 (18)0.015 (2)0.0241 (19)
Geometric parameters (Å, º) top
Pd1—N12.023 (3)C4—C71.453 (5)
Pd1—Cl12.3141 (14)C5—C61.391 (5)
Pd1—Cl1i3.4580 (16)C7—N81.152 (5)
N1—C61.350 (4)C2—H2A0.9500
N1—C21.352 (4)C3—H3A0.9500
C2—C31.383 (5)C5—H5A0.9500
C3—C41.398 (5)C6—H6A0.9500
C4—C51.384 (5)
N1—Pd1—Cl189.96 (9)C4—C5—C6118.8 (3)
N1—Pd1—Cl1ii90.04 (9)N1—C6—C5121.5 (3)
N1—Pd1—Cl1iii90.74 (8)N8—C7—C4178.6 (5)
Cl1—Pd1—Cl1i82.40 (4)N1—C2—H2A118.7
C6—N1—C2119.2 (3)C3—C2—H2A118.7
Pd1—N1—C6120.1 (2)C2—C3—H3A121.1
Pd1—N1—C2120.7 (2)C4—C3—H3A121.1
N1—C2—C3122.6 (3)C4—C5—H5A120.6
C2—C3—C4117.8 (3)C6—C5—H5A120.6
C5—C4—C3120.1 (3)N1—C6—H6A119.2
C5—C4—C7119.5 (3)C5—C6—H6A119.2
C3—C4—C7120.4 (3)
Symmetry codes: (i) x+1, y, z; (ii) x, y, z+1; (iii) x1, y, z+1.
 

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