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The crystal structure of the title complex, [Ni(C6H14N2)2]Br2, consists of discrete [Ni(C6H14N2)2]2+ cations and bromide counter-anions. The NiII ion is at the center of symmetry and is four-coordinated by four nitro­gen donors of the mesocyclic ligand 1,5-di­aza­cyclo­octane (DACO) [Ni-N 1.935 (2)-1.937 (2) Å]. The coordination geometry of NiII can be considered as square planar and both DACO ligands take the boat-chair conformation. The bromide anions are hydrogen bonded with the nitro­gen donors of the ligands to form a macrocycle-like ring system.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100011598/oa1103sup1.cif
Contains datablocks default, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100011598/oa1103Isup2.hkl
Contains datablock I

CCDC reference: 153875

Computing details top

Data collection: SMART1000 software (Bruker, 1998); cell refinement: SMART1000 software; data reduction: SAINT (Bruker, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Sheldrick, 1997).

Bis-(1,5-diazacyclooctane) nickel(II) bromide top
Crystal data top
[Ni(C12H28N4)]Br2F(000) = 452
Mr = 446.91Dx = 1.765 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 7.1366 (5) ÅCell parameters from 3369 reflections
b = 16.0369 (10) Åθ = 3.1–25.0°
c = 7.4236 (5) ŵ = 5.90 mm1
β = 98.121 (1)°T = 293 K
V = 841.10 (10) Å3Prism, yellow
Z = 20.25 × 0.20 × 0.15 mm
Data collection top
BRUKER SMART 1000
diffractometer
1384 reflections with I > 2.0σ(I)
ω scansRint = 0.023
Absorption correction: integration
(Stout & Jensen, 1968)
θmax = 25.0°
Tmin = 0.321, Tmax = 0.385h = 68
3428 measured reflectionsk = 1219
1480 independent reflectionsl = 88
Refinement top
Refinement on F2 w = 1/[σ2(Fo2) + (0.0348P)2 + 0.2883P] P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.025(Δ/σ)max = 0.001
wR(F2) = 0.065Δρmax = 0.28 e Å3
S = 1.15Δρmin = 0.52 e Å3
1480 reflectionsExtinction correction: SHELXL
88 parametersExtinction coefficient: none
H-atom parameters not refined
Special details top

Refinement. Full-MATRIX

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ni10.00000.00000.00000.02636 (14)
Br10.52869 (4)0.116356 (18)0.65661 (4)0.04148 (13)
C10.3249 (4)0.09520 (17)0.1250 (4)0.0355 (6)
C20.2448 (4)0.17528 (17)0.0382 (4)0.0389 (6)
C30.0766 (4)0.16347 (17)0.1090 (4)0.0393 (6)
C40.0871 (4)0.0859 (2)0.3427 (4)0.0405 (6)
C50.1210 (4)0.10267 (19)0.2818 (4)0.0448 (7)
C60.1599 (4)0.15379 (18)0.1094 (4)0.0405 (6)
N10.1795 (3)0.04286 (13)0.1985 (3)0.0309 (5)
N20.0791 (3)0.11435 (12)0.0456 (3)0.0326 (5)
H1A0.38050.06310.03520.043*
H1B0.42490.10870.22320.043*
H1C0.24180.00210.25280.037*
H2A0.34400.20400.01400.047*
H2B0.20690.21090.13240.047*
H2C0.17470.11290.14060.039*
H3A0.02820.21770.15040.047*
H3B0.11830.13520.21180.047*
H4A0.15130.13840.37370.049*
H4B0.10070.05160.45120.049*
H5A0.18670.04980.26250.054*
H5B0.17250.13170.37840.054*
H6A0.29560.16020.07630.049*
H6B0.10570.20890.13180.049*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0243 (2)0.0231 (2)0.0301 (3)0.00039 (16)0.00159 (17)0.00005 (17)
Br10.03660 (18)0.0417 (2)0.0433 (2)0.00719 (11)0.00423 (13)0.00298 (11)
C10.0242 (12)0.0383 (15)0.0437 (16)0.0034 (11)0.0037 (11)0.0026 (12)
C20.0307 (13)0.0339 (15)0.0534 (18)0.0048 (11)0.0100 (12)0.0028 (12)
C30.0380 (14)0.0352 (15)0.0445 (16)0.0003 (12)0.0055 (12)0.0091 (12)
C40.0430 (15)0.0477 (16)0.0310 (14)0.0083 (13)0.0058 (12)0.0036 (12)
C50.0407 (16)0.0522 (18)0.0439 (17)0.0050 (13)0.0143 (13)0.0102 (14)
C60.0285 (13)0.0353 (15)0.0579 (18)0.0026 (11)0.0071 (12)0.0074 (13)
N10.0289 (10)0.0280 (11)0.0342 (12)0.0006 (9)0.0006 (9)0.0031 (9)
N20.0285 (11)0.0279 (11)0.0390 (13)0.0011 (8)0.0038 (9)0.0003 (9)
Geometric parameters (Å, º) top
Ni1—N2i1.935 (2)C4—C51.514 (4)
Ni1—N21.935 (2)C6—C51.512 (4)
Ni1—N1i1.937 (2)N1—C11.496 (3)
Ni1—N11.937 (2)N1—C41.502 (4)
C1—C21.512 (4)N2—C61.498 (4)
C2—C31.517 (4)C3—N21.492 (3)
N2i—Ni1—N2180.00 (13)N1—C1—C2113.1 (2)
N2i—Ni1—N1i86.68 (9)C1—C2—C3114.4 (2)
N2—Ni1—N1i93.32 (9)N1—C4—C5112.3 (2)
N2i—Ni1—N193.32 (9)N2—C3—C2112.8 (2)
N2—Ni1—N186.68 (9)C3—N2—C6113.9 (2)
N1i—Ni1—N1180.00 (15)C3—N2—Ni1110.10 (17)
C1—N1—C4113.5 (2)C6—N2—Ni1113.61 (17)
C1—N1—Ni1109.84 (17)N2—C6—C5112.1 (2)
C4—N1—Ni1113.29 (16)C6—C5—C4113.8 (2)
Symmetry code: (i) x, y, z.
 

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