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The title compound, trans-[Ni(C3H4N2)4(H2O)2]Cl2, was obtained by the reaction of nickel chloride, succinic acid, imidazole, and NaOH (molar ratio 4:2:8:3) in water. The compound contains a six-coordinate NiII ion lying on an inversion center, which is bonded to four imidazole N atoms and two water O atoms. Intermolecular hydrogen-bonding interactions are present, linking the nickel complex cations and chloride anions in the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803026886/br6126sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803026886/br6126Isup2.hkl
Contains datablock I

CCDC reference: 227774

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • R factor = 0.027
  • wR factor = 0.063
  • Data-to-parameter ratio = 19.4

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT480_ALERT_4_C Long H...A H-Bond Reported H1C .. CL1 = 2.97 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H3A .. CL1 = 2.99 Ang.
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 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 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: SMART (Bruker, 1997); cell refinement: SMART; data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

trans-Diaquatetrakis(imidazole)nickel(II) dichloride top
Crystal data top
[Ni(C3H4N2)4(H2O)2]Cl2F(000) = 904
Mr = 437.97Dx = 1.567 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 2924 reflections
a = 12.4020 (12) Åθ = 2.5–25°
b = 10.9759 (11) ŵ = 1.36 mm1
c = 14.2847 (14) ÅT = 295 K
β = 107.323 (2)°Equant, blue
V = 1856.3 (3) Å30.20 × 0.15 × 0.15 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
2231 independent reflections
Radiation source: fine-focus sealed tube1833 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.026
φ and ω scansθmax = 28.2°, θmin = 2.5°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1995)
h = 1614
Tmin = 0.774, Tmax = 0.817k = 1410
5720 measured reflectionsl = 1619
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)] = 0.027Hydrogen site location: difference Fourier map
wR(F2) = 0.063H-atom parameters not refined
S = 1.02 w = 1/[σ2(Fo2) + (0.032P)2 + 0.0266P]
where P = (Fo2 + 2Fc2)/3
2231 reflections(Δ/σ)max < 0.001
115 parametersΔρmax = 0.31 e Å3
0 restraintsΔρmin = 0.21 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
Ni10.25000.75000.00000.02385 (9)
Cl10.09150 (4)0.34790 (4)0.07166 (3)0.04217 (13)
O10.11950 (10)0.62207 (10)0.00434 (9)0.0373 (3)
N10.25806 (11)0.79631 (12)0.14688 (9)0.0286 (3)
N20.23508 (14)0.78228 (15)0.29349 (11)0.0426 (4)
N30.37191 (11)0.61853 (12)0.05610 (9)0.0288 (3)
N40.45838 (13)0.44308 (13)0.09409 (11)0.0407 (4)
C10.32034 (15)0.88534 (16)0.20717 (12)0.0365 (4)
C20.30663 (16)0.87751 (17)0.29753 (12)0.0425 (4)
C30.20776 (16)0.73593 (16)0.20240 (13)0.0384 (4)
C40.47786 (15)0.63682 (16)0.12175 (13)0.0381 (4)
C50.53151 (15)0.52949 (18)0.14486 (13)0.0446 (5)
C60.36447 (15)0.50011 (16)0.04152 (13)0.0368 (4)
H1A0.11520.54840.02130.050*
H1B0.05680.63600.00900.050*
H1C0.36630.93900.18440.050*
H2A0.20820.75220.33940.050*
H2B0.33740.92430.35580.050*
H3A0.15440.67230.18100.050*
H4A0.46910.36000.09800.050*
H4B0.50130.72030.14460.050*
H5A0.59940.50790.19310.050*
H6A0.30060.45740.00460.050*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.02701 (15)0.02001 (14)0.02788 (15)0.00003 (11)0.01330 (11)0.00110 (11)
Cl10.0441 (3)0.0316 (2)0.0606 (3)0.00807 (19)0.0306 (2)0.0128 (2)
O10.0367 (6)0.0265 (6)0.0578 (7)0.0064 (5)0.0282 (5)0.0092 (6)
N10.0333 (7)0.0258 (7)0.0298 (7)0.0019 (6)0.0141 (6)0.0009 (6)
N20.0547 (10)0.0481 (9)0.0319 (8)0.0031 (8)0.0232 (7)0.0063 (7)
N30.0318 (7)0.0237 (7)0.0334 (7)0.0015 (5)0.0135 (6)0.0016 (6)
N40.0460 (9)0.0246 (8)0.0564 (9)0.0097 (7)0.0227 (7)0.0054 (7)
C10.0409 (10)0.0363 (9)0.0343 (9)0.0051 (8)0.0145 (7)0.0011 (8)
C20.0528 (11)0.0453 (11)0.0279 (9)0.0007 (9)0.0098 (8)0.0052 (8)
C30.0452 (10)0.0373 (10)0.0377 (9)0.0052 (8)0.0198 (8)0.0008 (7)
C40.0382 (9)0.0342 (10)0.0390 (9)0.0016 (8)0.0071 (7)0.0046 (8)
C50.0412 (10)0.0462 (12)0.0431 (10)0.0123 (9)0.0072 (8)0.0027 (9)
C60.0347 (9)0.0279 (9)0.0503 (10)0.0015 (7)0.0163 (8)0.0052 (8)
Geometric parameters (Å, º) top
Ni1—N3i2.0709 (13)N3—C61.315 (2)
Ni1—N32.0709 (13)N3—C41.383 (2)
Ni1—O12.1296 (11)N4—C61.338 (2)
Ni1—O1i2.1296 (11)N4—C51.363 (2)
Ni1—N12.1321 (12)N4—H4A0.9208
Ni1—N1i2.1321 (12)C1—C21.354 (2)
O1—H1A0.8413C1—H1C0.9424
O1—H1B0.8675C2—H2B0.9556
N1—C31.324 (2)C3—H3A0.9480
N1—C11.377 (2)C4—C51.345 (2)
N2—C31.343 (2)C4—H4B0.9870
N2—C21.361 (2)C5—H5A0.9458
N2—H2A0.8834C6—H6A0.9851
N3i—Ni1—N3180.0C6—N3—C4104.98 (14)
N3i—Ni1—O189.27 (5)C6—N3—Ni1128.21 (12)
N3—Ni1—O190.73 (5)C4—N3—Ni1126.73 (11)
N3i—Ni1—O1i90.73 (5)C6—N4—C5107.65 (14)
N3—Ni1—O1i89.27 (5)C6—N4—H4A125.7
O1—Ni1—O1i180.0C5—N4—H4A126.6
N3i—Ni1—N191.70 (5)C2—C1—N1110.17 (15)
N3—Ni1—N188.30 (5)C2—C1—H1C129.0
O1—Ni1—N189.91 (5)N1—C1—H1C120.8
O1i—Ni1—N190.09 (5)C1—C2—N2105.88 (15)
N3i—Ni1—N1i88.30 (5)C1—C2—H2B131.7
N3—Ni1—N1i91.70 (5)N2—C2—H2B122.4
O1—Ni1—N1i90.09 (5)N1—C3—N2111.27 (15)
O1i—Ni1—N1i89.91 (5)N1—C3—H3A125.7
N1—Ni1—N1i180.0N2—C3—H3A122.8
Ni1—O1—H1A128.7C5—C4—N3109.88 (15)
Ni1—O1—H1B126.9C5—C4—H4B131.0
H1A—O1—H1B104.4N3—C4—H4B119.1
C3—N1—C1104.90 (13)C4—C5—N4106.07 (15)
C3—N1—Ni1125.30 (11)C4—C5—H5A131.8
C1—N1—Ni1129.62 (10)N4—C5—H5A121.4
C3—N2—C2107.76 (14)N3—C6—N4111.41 (15)
C3—N2—H2A122.4N3—C6—H6A125.5
C2—N2—H2A129.9N4—C6—H6A123.0
Symmetry code: (i) x+1/2, y+3/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···Cl10.842.313.147 (1)176
O1—H1B···Cl1ii0.872.283.135 (2)169
C1—H1C···Cl1i0.942.973.844 (2)154
N2—H2A···Cl1iii0.882.453.311 (3)165
C3—H3A···Cl1ii0.952.993.739 (4)136
N4—H4A···Cl1iv0.922.403.251 (2)154
C6—H6A···Cl10.992.763.689 (3)158
Symmetry codes: (i) x+1/2, y+3/2, z; (ii) x, y+1, z; (iii) x, y+1, z+1/2; (iv) x+1/2, y+1/2, z.
 

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