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The title complex, [Ni2Br2(C2H8N2)4]Br2, consists of two bromide anions and a complex dication. The dication is a centrosymmetric unit of two Ni atoms bridged unsymmetrically by two Br atoms. The Ni atoms are pseudo-octa­hedral, six-coordinate, with four N atoms from two 1,2-diamino­ethane ligands completing the coordination environment.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806003424/wk2002sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806003424/wk2002Isup2.hkl
Contains datablock I

CCDC reference: 601262

Key indicators

  • Single-crystal X-ray study
  • T = 294 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.035
  • wR factor = 0.049
  • Data-to-parameter ratio = 22.3

checkCIF/PLATON results

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Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Br1 - Ni1_a .. 12.55 su
Alert level C PLAT021_ALERT_1_C Ratio Unique / Expected Reflections too High ... 1.04 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8 PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1 ... ? PLAT420_ALERT_2_C D-H Without Acceptor N3 - H6 ... ? PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 11 NI1 -BR1 -NI1 -N3 86.00 1.00 1.555 1.555 3.656 3.656 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 23 N2 -NI1 -N4 -C4 -5.00 1.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 29 N4 -NI1 -N2 -C2 -67.00 1.00 1.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1999); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN for Windows (Molecular Structure Corporation, 1999); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: TEXSAN for Windows; molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN for Windows.

Di-µ-bromo-bis[bis(1,2-diaminoethane-κ2N,N)nickel(II)] dibromide top
Crystal data top
[Ni2Br2(C2H8N2)4]Br2F(000) = 664
Mr = 677.41Dx = 2.097 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 25 reflections
a = 6.6235 (14) Åθ = 23.3–25.1°
b = 11.329 (2) ŵ = 9.23 mm1
c = 14.3470 (17) ÅT = 294 K
β = 94.753 (15)°Prism, blue
V = 1072.9 (3) Å30.50 × 0.30 × 0.30 mm
Z = 2
Data collection top
Rigaku AFC-7R
diffractometer
2250 reflections with I > 3σ(I)
Radiation source: Rigaku rotating anodeRint = 0.034
Graphite monochromatorθmax = 32.5°, θmin = 1.8°
ω–2θ scansh = 010
Absorption correction: ψ scan
(North et al., 1968)
k = 017
Tmin = 0.035, Tmax = 0.063l = 2121
4342 measured reflections3 standard reflections every 150 reflections
4049 independent reflections intensity decay: 2.7%
Refinement top
Refinement on F0 constraints
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.035Weighting scheme based on measured s.u.'s w = 1/[σ2(Fo) + 0.00106|Fo|2]
wR(F2) = 0.049(Δ/σ)max = 0.005
S = 1.04Δρmax = 0.93 e Å3
2250 reflectionsΔρmin = 0.80 e Å3
101 parametersExtinction correction: Zachariasen (1967), equation (3), Acta Cryst.(1968) A24, p213.
0 restraintsExtinction coefficient: 0.0000011 (1)
Special details top

Experimental. The scan width was (1.05 + 0.35tanθ)° with an ω scan speed of 16° per minute (up to 5 scans to achieve I/σ(I) > 10). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Br10.30343 (6)0.10561 (4)0.47055 (3)0.0336 (1)
Br20.68101 (8)0.13052 (4)0.19650 (4)0.0448 (1)
Ni10.65731 (7)0.13017 (5)0.56562 (4)0.0261 (1)
N10.9295 (5)0.1134 (3)0.6480 (3)0.0341 (9)
N20.5313 (6)0.1069 (3)0.6920 (3)0.0345 (9)
N30.6383 (6)0.3148 (3)0.5807 (3)0.036 (1)
N40.7891 (5)0.1761 (3)0.4441 (2)0.0340 (9)
C10.8820 (8)0.0650 (5)0.7394 (3)0.048 (1)
C20.6916 (9)0.1221 (5)0.7680 (3)0.047 (1)
C30.6587 (9)0.3677 (4)0.4880 (4)0.050 (1)
C40.8271 (8)0.3040 (5)0.4436 (3)0.045 (1)
H11.01750.06130.61890.041*
H20.99250.18850.65640.041*
H30.42760.16370.69790.041*
H40.47560.02980.69470.041*
H50.51120.33560.60220.043*
H60.74430.34200.62410.043*
H70.91360.13500.44180.041*
H80.70020.15550.39120.041*
H90.86260.01790.73430.058*
H100.99070.08120.78510.058*
H110.71480.20380.77910.056*
H120.65200.08580.82330.056*
H130.53520.35910.44990.059*
H140.69080.44910.49470.059*
H150.95270.32040.47810.054*
H160.83210.33040.38100.054*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.0248 (2)0.0350 (2)0.0405 (2)0.0031 (2)0.0007 (2)0.0060 (2)
Br20.0489 (3)0.0384 (3)0.0482 (3)0.0036 (2)0.0110 (2)0.0110 (2)
Ni10.0248 (2)0.0290 (3)0.0247 (2)0.0007 (2)0.0036 (2)0.0010 (2)
N10.030 (2)0.034 (2)0.038 (2)0.000 (1)0.002 (1)0.007 (1)
N20.035 (2)0.041 (2)0.028 (2)0.003 (2)0.007 (1)0.002 (2)
N30.043 (2)0.032 (2)0.035 (2)0.002 (2)0.010 (2)0.000 (2)
N40.033 (2)0.041 (2)0.028 (2)0.001 (2)0.006 (1)0.002 (1)
C10.043 (3)0.068 (3)0.034 (2)0.007 (2)0.006 (2)0.006 (2)
C20.053 (3)0.059 (3)0.030 (2)0.003 (2)0.004 (2)0.006 (2)
C30.059 (3)0.039 (3)0.052 (3)0.012 (2)0.013 (2)0.015 (2)
C40.054 (3)0.043 (3)0.041 (3)0.001 (2)0.024 (2)0.009 (2)
Geometric parameters (Å, º) top
Br1—Ni12.6272 (8)N2—H30.950
Br1—Ni1i2.7377 (8)N2—H40.950
Ni1—N12.081 (4)N3—H50.950
Ni1—N22.075 (4)N3—H60.950
Ni1—N32.108 (4)N4—H70.950
Ni1—N42.079 (4)N4—H80.950
N1—C11.480 (6)C1—H90.950
N2—C21.467 (6)C1—H100.950
N3—C31.475 (6)C2—H110.950
N4—C41.471 (6)C2—H120.950
C1—C21.504 (8)C3—H130.950
C3—C41.512 (7)C3—H140.950
N1—H10.950C4—H150.950
N1—H20.950C4—H160.950
Br1···Br1i3.586 (1)Br2···H2ii2.445
Ni1···Ni1i3.992 (1)Br2···N1ii3.389 (4)
Br2···N1ii3.389 (4)Br2···H4i2.661
Br2···N2i3.484 (4)Br2···N2i3.484 (4)
Br2···N3iii3.627 (4)Br2···H5iii2.693
Br2···N43.603 (4)Br2···H82.800
Br1···H7iv2.603Br2···H3iii2.846
Br1···N4iv3.489 (4)
Ni1—Br1—Ni1i96.15 (2)C2—N2—H4109.75
Br1—Ni1—Br1i83.85 (2)H3—N2—H4109.46
Br1—Ni1—N1168.2 (1)Ni1—N3—H5109.97
Br1—Ni1—N291.9 (1)Ni1—N3—H6109.97
Br1—Ni1—N395.7 (1)C3—N3—H5109.98
Br1—Ni1—N490.5 (1)C3—N3—H6109.98
Br1i—Ni1—N185.8 (1)H5—N3—H6109.46
Br1i—Ni1—N295.3 (1)Ni1—N4—H7109.46
Br1i—Ni1—N3174.4 (1)Ni1—N4—H8109.46
Br1i—Ni1—N491.8 (1)C4—N4—H7109.46
N1—Ni1—N283.4 (2)C4—N4—H8109.46
N1—Ni1—N395.1 (1)H7—N4—H8109.46
N1—Ni1—N495.4 (1)N1—C1—H9109.58
N2—Ni1—N390.3 (1)N1—C1—H10109.58
N2—Ni1—N4172.6 (2)C2—C1—H9109.58
N3—NI1—N482.5 (1)C2—C1—H10109.57
Ni1—N1—C1107.4 (3)H9—C1—H10109.46
Ni1—N2—C2108.4 (3)N2—C2—H11109.69
Ni1—N3—C3107.5 (3)N2—C2—H12109.69
Ni1—N4—C4109.5 (3)C1—C2—H11109.69
N1—C1—C2109.1 (4)C1—C2—H12109.69
N2—C2—C1108.6 (4)H11—C2—H12109.46
N3—C3—C4108.1 (4)N3—C3—H13109.81
N4—C4—C3109.6 (4)N3—C3—H14109.81
Ni1—N1—H1109.99C4—C3—H13109.81
Ni1—N1—H2109.99C4—C3—H14109.81
C1—N1—H1109.98H13—C3—H14109.46
C1—N1—H2109.99N4—C4—H15109.44
H1—N1—H2109.46N4—C4—H16109.44
Ni1—N2—H3109.75C3—C4—H15109.45
Ni1—N2—H4109.75C3—C4—H16109.45
C2—N2—H3109.75H15—C4—H16109.46
Br1i—Ni1—Br1—Ni1i0Ni1—N4—C4—C335.7 (5)
Br1—Ni1—N1—C152.7 (7)N1—Ni1—N2—C214.1 (3)
Br1—Ni1—N2—C2176.7 (3)N1—Ni1—N3—C3113.8 (3)
Br1—Ni1—N3—C370.9 (3)N1—Ni1—N4—C485.1 (3)
Br1—Ni1—N4—C4105.0 (3)N1—C1—C2—N254.1 (6)
Br1—Ni1i—N1i—C1i81.5 (3)N2—Ni1—N1—C114.4 (3)
Br1—Ni1i—N2i—C2i99.3 (3)N2—Ni1—N3—C3162.9 (3)
Br1—Ni1i—N4i—C4i171.1 (3)N2—Ni1—N4—C45 (1)
Ni1—Br1—Ni1i—N1i174.3 (1)N3—Ni1—N1—C1104.1 (3)
Ni1—Br1—Ni1i—N2i91.4 (1)N3—Ni1—N2—C281.0 (3)
Ni1—Br1—Ni1i—N3i86 (1)N3—Ni1—N4—C49.3 (3)
Ni1—Br1—Ni1i—N4i90.4 (1)N3—C3—C4—N453.1 (6)
Ni1—N1—C1—C240.2 (5)N4—Ni1—N1—C1172.9 (3)
Ni1—N2—C2—C139.8 (5)N4—Ni1—N2—C267 (1)
Ni1—N3—C3—C443.1 (5)N4—Ni1—N3—C318.9 (3)
Symmetry codes: (i) x+1, y, z+1; (ii) x1/2, y+1/2, z1/2; (iii) x+1/2, y+1/2, z1/2; (iv) x1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H2···Br2v0.952.453.389 (4)172
Symmetry code: (v) x+1/2, y+1/2, z+1/2.
 

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