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In the title compound, [PdBr2(C2H3N)2], the square-planar PdII 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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806013377/cf2021sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806013377/cf2021Isup2.hkl
Contains datablock I

CCDC reference: 608308

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

Computing details top

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) top
Crystal data top
[PdBr2(C2H3N)2]F(000) = 320
Mr = 348.31Dx = 2.607 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 2403 reflections
a = 5.1979 (3) Åθ = 1–30°
b = 12.0686 (7) ŵ = 11.02 mm1
c = 7.0740 (3) ÅT = 173 K
β = 90.327 (3)°Block, dark orange
V = 443.75 (4) Å30.24 × 0.19 × 0.15 mm
Z = 2
Data collection top
Nonius KappaCCD area-detector
diffractometer
1003 reflections with I > 3σ(I)
Graphite monochromatorRint = 0.032
φ and ω scansθmax = 30.1°, θmin = 3.3°
Absorption correction: multi-scan
(DENZO/SCALEPACK; Otwinowski & Minor, 1997)
h = 77
Tmin = 0.10, Tmax = 0.19k = 1716
4797 measured reflectionsl = 99
1291 independent reflections
Refinement top
Refinement on FPrimary atom site location: structure-invariant direct methods
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.021H-atom parameters constrained
wR(F2) = 0.025 w = [1-(Fo-Fc)2/36σ2(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 reflectionsΔρmax = 0.53 e Å3
43 parametersΔρmin = 0.67 e Å3
0 restraints
Special details top

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, λmax / 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 (Å2) top
xyzUiso*/Ueq
Pd10.00000.00000.00000.0244
Br10.11120 (6)0.13106 (2)0.24527 (4)0.0350
C10.4168 (5)0.1036 (2)0.2610 (4)0.0290
C20.6111 (6)0.1530 (3)0.3828 (4)0.0356
N10.2656 (4)0.0645 (2)0.1656 (3)0.0301
H210.52990.19780.47710.0442*
H220.70250.09190.44290.0439*
H230.73600.19580.31470.0437*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pd10.02135 (13)0.02418 (14)0.02775 (14)0.00090 (9)0.00431 (9)0.00419 (11)
Br10.03403 (16)0.03435 (16)0.03645 (16)0.00327 (11)0.00444 (11)0.00418 (12)
C10.0262 (12)0.0313 (12)0.0295 (12)0.0019 (10)0.0010 (10)0.0007 (10)
C20.0296 (13)0.0401 (15)0.0372 (14)0.0046 (12)0.0061 (11)0.0082 (12)
N10.0275 (10)0.0303 (11)0.0322 (11)0.0001 (9)0.0063 (8)0.0031 (9)
Geometric parameters (Å, º) top
Pd1—Br1i2.4203 (3)C1—N11.136 (4)
Pd1—N1i1.966 (2)C2—H210.959
Pd1—Br12.4203 (3)C2—H220.974
Pd1—N11.966 (2)C2—H230.962
C1—C21.452 (4)
Br1i—Pd1—N1i89.93 (7)C1—C2—H21109.7
Br1i—Pd1—Br1180C1—C2—H22106.5
N1i—Pd1—Br190.07 (7)H21—C2—H22109.8
Br1i—Pd1—N190.07 (7)C1—C2—H23113.1
N1i—Pd1—N1180H21—C2—H23110.2
Br1—Pd1—N189.93 (7)H22—C2—H23107.3
C2—C1—N1179.6 (3)Pd1—N1—C1178.7 (2)
Symmetry code: (i) x, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C2—H21···Br1ii0.963.053.718 (3)128
C2—H22···Br1iii0.973.093.698 (3)122
C2—H23···Br1iv0.962.893.794 (3)157
Symmetry codes: (ii) x, y, z+1; (iii) x+1, y, z+1; (iv) x+1, y+1/2, z+1/2.
 

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