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The title complex, [Ni(C4H12N2)2(H2O)2]Cl2·2H2O, consists of two chloride ions, two water mol­ecules and a complex dication. The nickel(II) center is pseudo-octa­hedral six-coordinate, with a trans geometry and is located on an inversion center. The coordinated water mol­ecule hydrogen bonds to two chloride ions, as does the uncoordinated water mol­ecule. The uncoordinated water mol­ecule also accepts a hydrogen bond from one of the secondary amines.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806033782/bv2027sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806033782/bv2027Isup2.hkl
Contains datablock I

CCDC reference: 620708

Key indicators

  • Single-crystal X-ray study
  • T = 110 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.042
  • wR factor = 0.072
  • Data-to-parameter ratio = 22.0

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.20 Ratio
Author Response: see _publ_section_exptl_refinement. One methyl group is disordered, so one set of H atoms has a small Ueq producing a small Ueq(min).

Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT245_ALERT_2_C U(iso) H7 Smaller than U(eq) C3 by ... 0.01 AngSq PLAT245_ALERT_2_C U(iso) H8 Smaller than U(eq) C3 by ... 0.01 AngSq PLAT245_ALERT_2_C U(iso) H9 Smaller than U(eq) C3 by ... 0.01 AngSq
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 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 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: COLLECT (Nonius, 2000); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: SCALEPACK and DENZO (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: TEXSAN for Windows (Molecular Structure Corporation, 1999); molecular graphics: PROGRAM? (Reference?); software used to prepare material for publication: TEXSAN for Windows.

trans-Diaquabis(N,N'-dimethylethane-1,2-diamine-κ2N,N')nickel(II) dichloride dihydrate top
Crystal data top
[Ni(C4H12N2)2(H2O)2]Cl2·2H2OF(000) = 404.00
Mr = 377.97Dx = 1.395 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 2530 reflections
a = 8.7402 (15) Åθ = 2.5–30.8°
b = 12.788 (3) ŵ = 1.39 mm1
c = 9.011 (2) ÅT = 110 K
β = 116.703 (13)°Plate fragment, light purple
V = 899.7 (3) Å30.30 × 0.15 × 0.10 mm
Z = 2
Data collection top
Nonius KappaCCD (with an Oxford Cryosystem Cryostream coller)
diffractometer
2774 independent reflections
Radiation source: fine-focus sealed tube1978 reflections with I > 3.00σ(I)
Graphite monochromatorRint = 0.031
ω scans with κ offsetsθmax = 30.8°, θmin = 2.7°
Absorption correction: multi-scan
(SCALEPACK; Otwinowski & Minor, 1997)
h = 1212
Tmin = 0.734, Tmax = 0.874k = 1718
13820 measured reflectionsl = 1212
Refinement top
Refinement on F20 constraints
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.042Weighting scheme based on measured s.u.'s w = 1/[σ2(Fo) + 0.0004|Fo|2]
wR(F2) = 0.072(Δ/σ)max = 0.0003
S = 0.96Δρmax = 0.36 e Å3
1978 reflectionsΔρmin = 0.42 e Å3
90 parametersExtinction correction: Zachariasen (1967), equ(3) Acta Cryst.(1968) A24, p213.
5 restraintsExtinction coefficient: 0.0000015 (3)
Special details top

Refinement. Refinement of F2. The weighted R-factor wR and goodness of fit are based on F2, conventional R-factors R are based on F. R-factors based on F2 are statistically about twice as large as those based on F.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ni10.50000.50000.50000.01018 (8)
Cl10.75579 (6)0.29715 (3)0.99295 (5)0.01708 (11)
O10.5687 (2)0.34897 (9)0.6114 (2)0.0151 (3)
O20.1179 (2)0.69451 (13)0.6066 (2)0.0366 (5)
N10.4107 (2)0.55682 (12)0.6653 (2)0.0143 (4)
N20.7396 (2)0.55849 (11)0.6787 (2)0.0148 (4)
C10.5448 (3)0.6287 (1)0.7800 (2)0.0200 (5)
C20.7200 (2)0.5815 (1)0.8303 (2)0.0185 (4)
C30.3590 (2)0.4796 (2)0.7566 (3)0.0191 (5)
C40.8969 (2)0.4970 (2)0.7186 (3)0.0216 (5)
H10.31270.59830.60190.017*
H20.75540.62400.63770.018*
H30.53690.69370.72580.024*
H40.52850.63970.87620.024*
H50.73070.51870.89050.022*
H60.80590.62950.89810.022*
H70.32000.41750.69260.005*0.21 (2)
H80.45460.46350.85970.005*0.21
H90.26970.50780.77700.005*0.21
H100.91470.49150.62240.026*
H110.99220.53110.80440.026*
H120.88460.42910.75450.026*
H130.63300.34240.72700.018*
H140.47950.29900.56980.018*
H150.01420.72240.56880.044*
H160.14540.69650.71360.044*
H170.45100.43240.81440.018*0.79
H180.33140.51480.83430.018*0.79
H190.26200.44160.68070.018*0.79
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0097 (2)0.0101 (2)0.0096 (2)0.00031 (12)0.00333 (12)0.00015 (12)
Cl10.0175 (2)0.0149 (2)0.0143 (2)0.0033 (2)0.0032 (2)0.0003 (2)
O10.0153 (6)0.0132 (6)0.0130 (6)0.0019 (5)0.0030 (5)0.0013 (5)
O20.0378 (9)0.0513 (11)0.0230 (8)0.0266 (8)0.0157 (7)0.0109 (8)
N10.0150 (7)0.0151 (7)0.0135 (7)0.0029 (6)0.0070 (6)0.0019 (6)
N20.0144 (7)0.0130 (7)0.0145 (8)0.0016 (6)0.0043 (6)0.0021 (6)
C10.0296 (10)0.0144 (9)0.0157 (9)0.0018 (8)0.0100 (8)0.0031 (8)
C20.0206 (9)0.0173 (9)0.0119 (9)0.0055 (8)0.0021 (7)0.0017 (7)
C30.0223 (9)0.0206 (10)0.0191 (10)0.0032 (8)0.0136 (8)0.0032 (8)
C40.0130 (8)0.0244 (10)0.0229 (10)0.0001 (8)0.0040 (7)0.0038 (8)
Geometric parameters (Å, º) top
Ni1—O12.135 (1)N1—H10.950
Ni1—O1i2.135 (1)N2—H20.950
Ni1—N12.098 (2)C1—H30.950
Ni1—N1i2.098 (2)C1—H40.950
Ni1—N22.123 (1)C2—H50.950
Ni1—N2i2.123 (1)C2—H60.950
N1—C11.482 (2)C3—H70.950
N1—C31.480 (3)C3—H80.952
N2—C21.481 (3)C3—H90.950
N2—C41.480 (3)C3—H170.952
C1—C21.514 (3)C3—H180.951
O1—H130.939C3—H190.949
O1—H140.946C4—H100.950
O2—H150.887C4—H110.950
O2—H160.882C4—H120.950
Cl1···O1ii3.080 (1)O2···N12.952 (2)
Cl1···O13.144 (2)O2···C33.356 (3)
Cl1···O2iii3.250 (2)O2···C13.439 (3)
Cl1···O2iv3.266 (2)O2···C1vi3.534 (3)
Cl1···N2v3.430 (2)O2···C4vii3.589 (3)
O1—Ni1—O1i180.00C2—N2—H2106.33
O1—Ni1—N195.46 (6)C4—N2—H2106.33
O1—Ni1—N1i84.54 (6)N1—C1—H3109.41
O1—Ni1—N289.37 (5)N1—C1—H4109.41
O1—Ni1—N2i90.63 (5)C2—C1—H3109.41
O1i—Ni1—N184.54 (6)C2—C1—H4109.41
O1i—Ni1—N1i95.46 (6)H3—C1—H4109.46
O1i—Ni1—N290.63 (5)N2—C2—H5109.61
O1i—Ni1—N2i89.37 (5)N2—C2—H6109.61
N1—Ni1—N1i180.00C1—C2—H5109.61
N1—Ni1—N283.92 (6)C1—C2—H6109.62
N1—Ni1—N2i96.08 (6)H5—C2—H6109.46
N1i—Ni1—N296.08 (6)N1—C3—H7109.68
N1i—Ni1—N2i83.92 (6)N1—C3—H8109.46
N2—Ni1—N2i180.00N1—C3—H9109.67
Ni1—N1—C1106.3 (1)N1—C3—H17109.49
Ni1—N1—C3117.9 (1)N1—C3—H18109.58
C1—N1—C3111.7 (1)N1—C3—H19109.74
Ni1—N2—C2106.6 (1)H7—C3—H8109.26
Ni1—N2—C4119.3 (1)H7—C3—H9109.47
C2—N2—C4111.2 (1)H8—C3—H9109.29
N1—C1—C2109.7 (2)H17—C3—H18109.23
N2—C2—C1108.9 (1)H17—C3—H19109.34
Ni1—O1—H13120.31H18—C3—H19109.45
Ni1—O1—H14114.71N2—C4—H10109.47
H13—O1—H14110.77N2—C4—H11109.47
H15—O2—H1697.91N2—C4—H12109.47
Ni1—N1—H1106.80H10—C4—H11109.47
C1—N1—H1106.80H10—C4—H12109.47
C3—N1—H1106.80H11—C4—H12109.47
Ni1—N2—H2106.33
Ni1—N1—C1—C242.2 (2)N1—Ni1—N2—C213.1 (1)
Ni1—N1i—C1i—C2i42.2 (2)N1—Ni1—N2—C4140.0 (2)
Ni1—N2—C2—C139.5 (2)N1—Ni1—N2i—C2i166.9 (1)
Ni1—N2i—C2i—C1i39.5 (2)N1—Ni1—N2i—C4i40.0 (2)
O1—Ni1—N1—C1104.5 (1)N1—C1—C2—N256.4 (2)
O1—Ni1—N1—C321.6 (1)N2—Ni1—N1—C115.7 (1)
O1—Ni1—N1i—C1i75.5 (1)N2—Ni1—N1—C3110.4 (1)
O1—Ni1—N1i—C3i158.4 (1)N2—Ni1—N1i—C1i164.3 (1)
O1—Ni1—N2—C282.4 (1)N2—Ni1—N1i—C3i69.6 (1)
O1—Ni1—N2—C444.4 (2)C1—C2—N2—C4171.0 (1)
O1—Ni1—N2i—C2i97.6 (1)C2—C1—N1—C387.6 (2)
O1—Ni1—N2i—C4i135.6 (2)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1/2, y+1/2, z+1/2; (iii) x+1/2, y1/2, z+3/2; (iv) x+1, y+1, z+2; (v) x+3/2, y1/2, z+3/2; (vi) x1/2, y+3/2, z1/2; (vii) x1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H13···Cl10.942.223.144 (2)168
O1—H14···Cl1viii0.952.143.080 (1)170
O2—H15···Cl1ix0.892.373.250 (2)172
O2—H16···Cl1iv0.882.393.266 (2)175
N1—H1···O20.952.122.952 (2)146
N2—H2···Cl1x0.952.493.430 (2)170
Symmetry codes: (iv) x+1, y+1, z+2; (viii) x1/2, y+1/2, z1/2; (ix) x+1/2, y+1/2, z+3/2; (x) x+3/2, y+1/2, z+3/2.
 

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