Bis(1,5-di­aza­cyclo­octane-N,N')nickel(II) dibromide

The crystal structure of the title complex, [Ni(C₆H₁₄N₂)₂]Br₂, consists of discrete [Ni(C₆H₁₄N₂)₂]²⁺ cations and bromide counter-anions. The Ni^II 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 Ni^II 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.

Computing details

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

Crystal data

[Ni(C12H28N4)]Br2	F(000) = 452
Mr = 446.91	Dx = 1.765 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 7.1366 (5) Å	Cell parameters from 3369 reflections
b = 16.0369 (10) Å	θ = 3.1–25.0°
c = 7.4236 (5) Å	µ = 5.90 mm^−1
β = 98.121 (1)°	T = 293 K
V = 841.10 (10) Å^3	Prism, yellow
Z = 2	0.25 × 0.20 × 0.15 mm

Data collection

BRUKER SMART 1000 diffractometer	1384 reflections with I > 2.0σ(I)
ω scans	Rint = 0.023
Absorption correction: integration (Stout & Jensen, 1968)	θmax = 25.0°
Tmin = 0.321, Tmax = 0.385	h = −6→8
3428 measured reflections	k = −12→19
1480 independent reflections	l = −8→8

Refinement

Refinement on F^2	w = 1/[σ^2(Fo^2) + (0.0348P)^2 + 0.2883P] P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.025	(Δ/σ)max = 0.001
wR(F^2) = 0.065	Δρmax = 0.28 e Å^−3
S = 1.15	Δρmin = −0.52 e Å^−3
1480 reflections	Extinction correction: SHELXL
88 parameters	Extinction coefficient: none
H-atom parameters not refined

Special details

Refinement. Full-MATRIX

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

	x	y	z	Uiso*/Ueq
Ni1	0.0000	0.0000	0.0000	0.02636 (14)
Br1	0.52869 (4)	0.116356 (18)	0.65661 (4)	0.04148 (13)
C1	0.3249 (4)	0.09520 (17)	0.1250 (4)	0.0355 (6)
C2	0.2448 (4)	0.17528 (17)	0.0382 (4)	0.0389 (6)
C3	0.0766 (4)	0.16347 (17)	−0.1090 (4)	0.0393 (6)
C4	0.0871 (4)	0.0859 (2)	0.3427 (4)	0.0405 (6)
C5	−0.1210 (4)	0.10267 (19)	0.2818 (4)	0.0448 (7)
C6	−0.1599 (4)	0.15379 (18)	0.1094 (4)	0.0405 (6)
N1	0.1795 (3)	0.04286 (13)	0.1985 (3)	0.0309 (5)
N2	−0.0791 (3)	0.11435 (12)	−0.0456 (3)	0.0326 (5)
H1A	0.3805	0.0631	0.0352	0.043*
H1B	0.4249	0.1087	0.2232	0.043*
H1C	0.2418	−0.0021	0.2528	0.037*
H2A	0.3440	0.2040	−0.0140	0.047*
H2B	0.2069	0.2109	0.1324	0.047*
H2C	−0.1747	0.1129	−0.1406	0.039*
H3A	0.0282	0.2177	−0.1504	0.047*
H3B	0.1183	0.1352	−0.2118	0.047*
H4A	0.1513	0.1384	0.3737	0.049*
H4B	0.1007	0.0516	0.4512	0.049*
H5A	−0.1867	0.0498	0.2625	0.054*
H5B	−0.1725	0.1317	0.3784	0.054*
H6A	−0.2956	0.1602	0.0763	0.049*
H6B	−0.1057	0.2089	0.1318	0.049*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.0243 (2)	0.0231 (2)	0.0301 (3)	0.00039 (16)	−0.00159 (17)	−0.00005 (17)
Br1	0.03660 (18)	0.0417 (2)	0.0433 (2)	0.00719 (11)	−0.00423 (13)	0.00298 (11)
C1	0.0242 (12)	0.0383 (15)	0.0437 (16)	−0.0034 (11)	0.0037 (11)	−0.0026 (12)
C2	0.0307 (13)	0.0339 (15)	0.0534 (18)	−0.0048 (11)	0.0100 (12)	0.0028 (12)
C3	0.0380 (14)	0.0352 (15)	0.0445 (16)	−0.0003 (12)	0.0055 (12)	0.0091 (12)
C4	0.0430 (15)	0.0477 (16)	0.0310 (14)	−0.0083 (13)	0.0058 (12)	−0.0036 (12)
C5	0.0407 (16)	0.0522 (18)	0.0439 (17)	−0.0050 (13)	0.0143 (13)	−0.0102 (14)
C6	0.0285 (13)	0.0353 (15)	0.0579 (18)	0.0026 (11)	0.0071 (12)	−0.0074 (13)
N1	0.0289 (10)	0.0280 (11)	0.0342 (12)	−0.0006 (9)	−0.0006 (9)	0.0031 (9)
N2	0.0285 (11)	0.0279 (11)	0.0390 (13)	0.0011 (8)	−0.0038 (9)	−0.0003 (9)

Geometric parameters (Å, º)

Ni1—N2^i	1.935 (2)	C4—C5	1.514 (4)
Ni1—N2	1.935 (2)	C6—C5	1.512 (4)
Ni1—N1^i	1.937 (2)	N1—C1	1.496 (3)
Ni1—N1	1.937 (2)	N1—C4	1.502 (4)
C1—C2	1.512 (4)	N2—C6	1.498 (4)
C2—C3	1.517 (4)	C3—N2	1.492 (3)
N2^i—Ni1—N2	180.00 (13)	N1—C1—C2	113.1 (2)
N2^i—Ni1—N1^i	86.68 (9)	C1—C2—C3	114.4 (2)
N2—Ni1—N1^i	93.32 (9)	N1—C4—C5	112.3 (2)
N2^i—Ni1—N1	93.32 (9)	N2—C3—C2	112.8 (2)
N2—Ni1—N1	86.68 (9)	C3—N2—C6	113.9 (2)
N1^i—Ni1—N1	180.00 (15)	C3—N2—Ni1	110.10 (17)
C1—N1—C4	113.5 (2)	C6—N2—Ni1	113.61 (17)
C1—N1—Ni1	109.84 (17)	N2—C6—C5	112.1 (2)
C4—N1—Ni1	113.29 (16)	C6—C5—C4	113.8 (2)

Symmetry code: (i) −x, −y, −z.