trans-Diacetonitrile­dibromo­palladium(II)

In the title compound, [PdBr₂(C₂H₃N)₂], the square-planar Pd^II atom, on an inversion centre, has trans arrangements of the MeCN and of the bromo ligands. The mol­ecules pack with weak C—H...Br inter­actions supporting a three-dimensional network.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.021
• wR factor = 0.025
• Data-to-parameter ratio = 23.3

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT480_ALERT_4_C Long H...A H-Bond Reported H21    ..  BR1     ..       3.05 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H22    ..  BR1     ..       3.09 Ang.

   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
   0 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: COLLECT (Nonius, 2001); cell refinement: DENZO/SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO/SCALEPACK; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: CRYSTALS (Betteridge et al., 2003); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: CRYSTALS.

trans-Diacetonitriledibromopalladium(II)

Crystal data

[PdBr2(C2H3N)2]	F(000) = 320
Mr = 348.31	Dx = 2.607 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2403 reflections
a = 5.1979 (3) Å	θ = 1–30°
b = 12.0686 (7) Å	µ = 11.02 mm^−1
c = 7.0740 (3) Å	T = 173 K
β = 90.327 (3)°	Block, dark orange
V = 443.75 (4) Å^3	0.24 × 0.19 × 0.15 mm
Z = 2

Data collection

Nonius KappaCCD area-detector diffractometer	1003 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.032
φ and ω scans	θmax = 30.1°, θmin = 3.3°
Absorption correction: multi-scan (DENZO/SCALEPACK; Otwinowski & Minor, 1997)	h = −7→7
Tmin = 0.10, Tmax = 0.19	k = −17→16
4797 measured reflections	l = −9→9
1291 independent reflections

Refinement

Refinement on F	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.021	H-atom parameters constrained
wR(F^2) = 0.025	w = [1-(Fo-Fc)^2/36σ^2(F)]^2/[0.377T0(x) + 0.221T1(x) + 0.171T2(x)] where Ti are Chebychev polynomials and x = Fc/Fmax (Prince, 1982; Watkin, 1994)
S = 1.03	(Δ/σ)max < 0.001
1003 reflections	Δρmax = 0.53 e Å^−3
43 parameters	Δρmin = −0.67 e Å^−3
0 restraints

Special details

Experimental. Spectroscopic analysis: ¹H NMR (400 MHz, DMSO-d⁶, δ, p.p.m.) 2.93 (s); ¹³C NMR (125 MHz, DMSO-d⁶, δ, p.p.m.) 118.1, 1.2; MALDI-MS: m/z 348 [M]⁺, 269 [M – Br]⁺ (base peak); UV-vis (MeCN, 10 ^-4 mol dm³, λ_max / nm) 253 (ε / dm³ mol^-1 cm^-1 19500); IR (solid, ν, cm^-1) 3290 w, 2979 m, 2918 s, 2333 s, 1394 s, 1350 s, 1016 s, 651 s.

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

	x	y	z	Uiso*/Ueq
Pd1	0.0000	0.0000	0.0000	0.0244
Br1	0.11120 (6)	0.13106 (2)	−0.24527 (4)	0.0350
C1	0.4168 (5)	0.1036 (2)	0.2610 (4)	0.0290
C2	0.6111 (6)	0.1530 (3)	0.3828 (4)	0.0356
N1	0.2656 (4)	0.0645 (2)	0.1656 (3)	0.0301
H21	0.5299	0.1978	0.4771	0.0442*
H22	0.7025	0.0919	0.4429	0.0439*
H23	0.7360	0.1958	0.3147	0.0437*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pd1	0.02135 (13)	0.02418 (14)	0.02775 (14)	0.00090 (9)	−0.00431 (9)	−0.00419 (11)
Br1	0.03403 (16)	0.03435 (16)	0.03645 (16)	−0.00327 (11)	−0.00444 (11)	0.00418 (12)
C1	0.0262 (12)	0.0313 (12)	0.0295 (12)	0.0019 (10)	−0.0010 (10)	0.0007 (10)
C2	0.0296 (13)	0.0401 (15)	0.0372 (14)	−0.0046 (12)	−0.0061 (11)	−0.0082 (12)
N1	0.0275 (10)	0.0303 (11)	0.0322 (11)	0.0001 (9)	−0.0063 (8)	−0.0031 (9)

Geometric parameters (Å, º)

Pd1—Br1^i	2.4203 (3)	C1—N1	1.136 (4)
Pd1—N1^i	1.966 (2)	C2—H21	0.959
Pd1—Br1	2.4203 (3)	C2—H22	0.974
Pd1—N1	1.966 (2)	C2—H23	0.962
C1—C2	1.452 (4)
Br1^i—Pd1—N1^i	89.93 (7)	C1—C2—H21	109.7
Br1^i—Pd1—Br1	180	C1—C2—H22	106.5
N1^i—Pd1—Br1	90.07 (7)	H21—C2—H22	109.8
Br1^i—Pd1—N1	90.07 (7)	C1—C2—H23	113.1
N1^i—Pd1—N1	180	H21—C2—H23	110.2
Br1—Pd1—N1	89.93 (7)	H22—C2—H23	107.3
C2—C1—N1	179.6 (3)	Pd1—N1—C1	178.7 (2)

Symmetry code: (i) −x, −y, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C2—H21···Br1^ii	0.96	3.05	3.718 (3)	128
C2—H22···Br1^iii	0.97	3.09	3.698 (3)	122
C2—H23···Br1^iv	0.96	2.89	3.794 (3)	157

Symmetry codes: (ii) x, y, z+1; (iii) x+1, y, z+1; (iv) x+1, −y+1/2, z+1/2.