trans-Dichloro­dipyridine­palladium(II)

In the structure of the title compound, [PdCl₂(C₅H₅N)₂], determined at 150 K, the Pd atom is located on an inversion centre. The structure is a polymorph of a previously reported structure [Viossat et al. (1993). Acta Cryst. C49, 84–85].

Key indicators

• Single-crystal X-ray study
• T = 150 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.024
• wR factor = 0.065
• Data-to-parameter ratio = 19.3

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.09
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pd1    -   Cl1     ..       8.25 su

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: APEX2 (Bruker, 2004); cell refinement: APEX2; data reduction: APEX2; 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-Dichlorodipyridinepalladium(II)

Crystal data

[PdCl2(C5H5N)2]	Z = 1
Mr = 335.50	F(000) = 164
Triclinic, P1	Dx = 1.955 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 5.4624 (3) Å	Cell parameters from 2287 reflections
b = 6.9863 (4) Å	θ = 3.0–27.8°
c = 7.5977 (5) Å	µ = 2.06 mm^−1
α = 80.852 (4)°	T = 150 K
β = 84.578 (4)°	Block, orange
γ = 89.163 (4)°	0.12 × 0.11 × 0.07 mm
V = 284.97 (3) Å^3

Data collection

Bruker SMART APEX-II diffractometer	1352 independent reflections
Radiation source: fine-focus sealed tube	1329 reflections with I > 2σ
Graphite monochromator	Rint = 0.013
ω scans	θmax = 27.9°, θmin = 3.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)	h = −7→7
Tmin = 0.790, Tmax = 0.869	k = −9→9
3106 measured reflections	l = −9→9

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)] = 0.024	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.065	H-atom parameters constrained
S = 1.14	w = 1/[σ^2(Fo^2) + (0.0193P)^2 + 0.8582P] where P = (Fo^2 + 2Fc^2)/3
1352 reflections	(Δ/σ)max < 0.001
70 parameters	Δρmax = 1.08 e Å^−3
0 restraints	Δρmin = −0.51 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	0.2780 (6)	0.6484 (5)	0.3208 (4)	0.0262 (7)
H1	0.4183	0.5893	0.3716	0.031*
C2	0.1096 (7)	0.7401 (5)	0.4269 (5)	0.0287 (7)
H2	0.1338	0.7439	0.5485	0.034*
C3	−0.0950 (6)	0.8262 (5)	0.3527 (5)	0.0288 (7)
H3	−0.2138	0.8896	0.4228	0.035*
C4	−0.1236 (6)	0.8185 (5)	0.1748 (5)	0.0256 (6)
H4	−0.2630	0.8760	0.1215	0.031*
C5	0.0529 (6)	0.7261 (5)	0.0756 (4)	0.0234 (6)
H5	0.0345	0.7233	−0.0471	0.028*
Cl1	0.54527 (15)	0.77274 (12)	−0.21529 (11)	0.02848 (18)
N1	0.2498 (5)	0.6401 (4)	0.1481 (4)	0.0221 (5)
Pd1	0.5000	0.5000	0.0000	0.01781 (11)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0261 (16)	0.0272 (16)	0.0243 (16)	0.0015 (13)	−0.0021 (12)	−0.0018 (13)
C2	0.0363 (18)	0.0287 (17)	0.0213 (16)	−0.0003 (14)	0.0001 (13)	−0.0061 (13)
C3	0.0302 (17)	0.0246 (16)	0.0302 (17)	0.0010 (13)	0.0091 (14)	−0.0076 (13)
C4	0.0200 (14)	0.0225 (15)	0.0334 (18)	0.0039 (12)	0.0007 (12)	−0.0040 (13)
C5	0.0205 (14)	0.0248 (15)	0.0252 (16)	0.0012 (12)	−0.0005 (12)	−0.0056 (13)
Cl1	0.0294 (4)	0.0287 (4)	0.0241 (4)	0.0079 (3)	0.0028 (3)	0.0019 (3)
N1	0.0202 (12)	0.0229 (13)	0.0219 (13)	0.0031 (10)	0.0015 (10)	−0.0021 (10)
Pd1	0.01492 (16)	0.02151 (17)	0.01628 (17)	0.00439 (11)	−0.00025 (11)	−0.00193 (12)

Geometric parameters (Å, º)

C1—N1	1.346 (4)	C4—H4	0.9500
C1—C2	1.383 (5)	C5—N1	1.346 (4)
C1—H1	0.9500	C5—H5	0.9500
C2—C3	1.386 (5)	Cl1—Pd1	2.3052 (8)
C2—H2	0.9500	N1—Pd1	2.028 (3)
C3—C4	1.384 (5)	Pd1—N1^i	2.028 (3)
C3—H3	0.9500	Pd1—Cl1^i	2.3051 (8)
C4—C5	1.383 (4)
N1—C1—C2	122.2 (3)	N1—C5—C4	121.8 (3)
N1—C1—H1	118.9	N1—C5—H5	119.1
C2—C1—H1	118.9	C4—C5—H5	119.1
C1—C2—C3	118.8 (3)	C5—N1—C1	118.9 (3)
C1—C2—H2	120.6	C5—N1—Pd1	120.6 (2)
C3—C2—H2	120.6	C1—N1—Pd1	120.5 (2)
C4—C3—C2	119.0 (3)	N1—Pd1—N1^i	180.0
C4—C3—H3	120.5	N1—Pd1—Cl1^i	89.70 (8)
C2—C3—H3	120.5	N1^i—Pd1—Cl1^i	90.30 (8)
C5—C4—C3	119.3 (3)	N1—Pd1—Cl1	90.30 (8)
C5—C4—H4	120.4	N1^i—Pd1—Cl1	89.70 (8)
C3—C4—H4	120.4	Cl1^i—Pd1—Cl1	180.00 (4)

Symmetry code: (i) −x+1, −y+1, −z.