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The structure of the title compound, [NiBr2(C3H4N2)2(H2O)2], consists of monomers with inversion symmetry. The three monodentate ligands (imidazole, bromine and aqua), together with their symmetry equivalents, define an almost perfect octa­hedral coordination. Hydrogen-bonding inter­actions via the NH group of imidazole, Br and aqua H atoms lead to a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805019069/cv6519sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805019069/cv6519Isup2.hkl
Contains datablock I

CCDC reference: 277235

Key indicators

  • Single-crystal X-ray study
  • T = 223 K
  • Mean [sigma](C-C)= 0.003 Å
  • R factor = 0.020
  • wR factor = 0.051
  • Data-to-parameter ratio = 19.7

checkCIF/PLATON results

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Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXTL.

Diaquadibromobis(1H-imidazole)nickel(II) top
Crystal data top
[NiBr2(C3H4N2)2(H2O)2]F(000) = 380
Mr = 390.69Dx = 2.108 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 1538 reflections
a = 7.8000 (18) Åθ = 2.6–28.3°
b = 9.366 (2) ŵ = 8.05 mm1
c = 8.474 (2) ÅT = 223 K
β = 96.114 (4)°Prism, green
V = 615.6 (2) Å30.36 × 0.20 × 0.16 mm
Z = 2
Data collection top
Bruker AXS APEX CCD
diffractometer
1538 independent reflections
Radiation source: fine-focus sealed tube1414 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.039
ω scansθmax = 28.3°, θmin = 2.6°
Absorption correction: multi-scan
(SADABS in SAINT; Bruker, 1998)
h = 1010
Tmin = 0.16, Tmax = 0.28k = 1212
8270 measured reflectionsl = 1111
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.020Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.051H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0269P)2 + 0.0562P]
where P = (Fo2 + 2Fc2)/3
1538 reflections(Δ/σ)max < 0.001
78 parametersΔρmax = 0.34 e Å3
0 restraintsΔρmin = 0.63 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ni10.50000.00001.00000.01679 (9)
Br10.39147 (2)0.264724 (19)0.99031 (2)0.02118 (8)
N10.25951 (19)0.06572 (18)0.9048 (2)0.0221 (3)
N20.0015 (2)0.1547 (2)0.8858 (3)0.0389 (5)
H20.09110.20190.91010.047*
C30.1503 (3)0.1427 (2)0.9765 (3)0.0320 (5)
H30.17490.18381.07760.038*
C40.1721 (3)0.0257 (3)0.7620 (3)0.0316 (5)
H40.21750.03080.68470.038*
C50.0098 (3)0.0805 (3)0.7501 (3)0.0392 (6)
H50.07680.06930.66510.047*
O10.41887 (19)0.02412 (18)1.22586 (17)0.0233 (3)
H1W0.460 (3)0.084 (3)1.283 (3)0.037 (8)*
H2W0.420 (3)0.050 (3)1.275 (3)0.039 (8)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.01500 (16)0.01698 (17)0.01828 (17)0.00154 (12)0.00120 (12)0.00005 (12)
Br10.02362 (12)0.01741 (11)0.02244 (12)0.00084 (7)0.00210 (8)0.00044 (7)
N10.0178 (7)0.0212 (8)0.0273 (8)0.0030 (6)0.0022 (6)0.0022 (7)
N20.0207 (9)0.0381 (11)0.0585 (14)0.0122 (8)0.0071 (8)0.0101 (10)
C30.0267 (10)0.0297 (12)0.0401 (12)0.0078 (9)0.0048 (9)0.0006 (9)
C40.0232 (10)0.0435 (13)0.0273 (11)0.0037 (9)0.0013 (8)0.0005 (9)
C50.0226 (10)0.0538 (15)0.0396 (13)0.0044 (10)0.0047 (9)0.0111 (12)
O10.0265 (7)0.0227 (7)0.0205 (7)0.0028 (6)0.0023 (6)0.0013 (6)
Geometric parameters (Å, º) top
Ni1—N12.0557 (16)N2—C51.354 (3)
Ni1—N1i2.0557 (16)N2—H20.8700
Ni1—O12.0910 (15)C3—H30.9400
Ni1—O1i2.0910 (15)C4—C51.360 (3)
Ni1—Br12.6184 (6)C4—H40.9400
Ni1—Br1i2.6184 (6)C5—H50.9400
N1—C31.313 (3)O1—H1W0.79 (3)
N1—C41.376 (3)O1—H2W0.81 (3)
N2—C31.346 (3)
N1—Ni1—N1i180.0C4—N1—Ni1127.55 (14)
N1—Ni1—O188.53 (6)C3—N2—C5108.01 (18)
N1i—Ni1—O191.47 (6)C3—N2—H2126.0
N1—Ni1—O1i91.47 (6)C5—N2—H2126.0
N1i—Ni1—O1i88.53 (6)N1—C3—N2110.9 (2)
O1—Ni1—O1i180.0N1—C3—H3124.6
N1—Ni1—Br189.59 (5)N2—C3—H3124.6
N1i—Ni1—Br190.41 (5)C5—C4—N1109.4 (2)
O1—Ni1—Br190.15 (5)C5—C4—H4125.3
O1i—Ni1—Br189.85 (5)N1—C4—H4125.3
N1—Ni1—Br1i90.41 (5)N2—C5—C4106.0 (2)
N1i—Ni1—Br1i89.59 (5)N2—C5—H5127.0
O1—Ni1—Br1i89.85 (5)C4—C5—H5127.0
O1i—Ni1—Br1i90.15 (5)Ni1—O1—H1W119.8 (18)
Br1—Ni1—Br1i180.0Ni1—O1—H2W113.3 (19)
C3—N1—C4105.75 (18)H1W—O1—H2W108 (3)
C3—N1—Ni1126.32 (15)
Symmetry code: (i) x+1, y, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1W···Br1ii0.79 (3)2.56 (3)3.3356 (16)168 (3)
O1—H2W···Br1iii0.81 (3)2.55 (3)3.3273 (17)164 (2)
N2—H2···Br1iv0.872.643.4782 (19)162
Symmetry codes: (ii) x+1, y+1/2, z+5/2; (iii) x, y1/2, z+1/2; (iv) x, y, z+2.
 

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