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The title complex, [Ni(mpy)2(H2O)2]Cl2 [mpy is 2-(hydroxy­methyl)­pyridine, C6H7NO], consists of two chloride anions and an [Ni(mpy)2(H2O)2]2+ cation, in which the NiII ion lies on a twofold axis and exhibits octahedral geometry, coordinated by two neutral mpy ligands and two water mol­ecules. Mpy acts as an N,O-bidentate ligand, giving rise to a five-membered chelate ring. The Ni—Nmpy, Ni—Ompy and Ni—Owater bond distances are 2.0629 (8), 2.0573 (7) and 2.0490 (7) Å, respectively. The H atoms of the water mol­ecules and the hydroxy group of mpy form O—H...Cl hydrogen bonds, resulting in a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803026862/hb6005sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803026862/hb6005Isup2.hkl
Contains datablock I

CCDC reference: 231801

Key indicators

  • Single-crystal X-ray study
  • T = 133 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.019
  • wR factor = 0.055
  • Data-to-parameter ratio = 21.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.12 PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ni - O1 = 7.72 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ni - OW = 6.89 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ni - N1 = 8.75 su PLAT480_ALERT_4_C Long H...A H-Bond Reported H4 .. O1# = 2.64 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 3
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 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 4 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, 1999); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1994); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

cis-Diaquabis[2-(hydroxymethyl)pyridine]nickel(II) dichloride top
Crystal data top
[Ni(C6H7NO)2(H2O)2]Cl2F(000) = 792
Mr = 383.89Dx = 1.617 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 4680 reflections
a = 20.0943 (18) Åθ = 2.9–30.5°
b = 7.6090 (6) ŵ = 1.58 mm1
c = 12.1268 (10) ÅT = 133 K
β = 121.708 (3)°Prism, blue
V = 1577.4 (2) Å30.33 × 0.26 × 0.20 mm
Z = 4
Data collection top
Bruker SMART 1000 CCD
diffractometer
2318 independent reflections
Radiation source: fine-focus sealed tube2177 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
Detector resolution: 8.192 pixels mm-1θmax = 30.0°, θmin = 2.4°
ω and φ scansh = 2828
Absorption correction: multi-scan
(SADABS; Bruker, 1999)
k = 1010
Tmin = 0.643, Tmax = 0.729l = 1617
12845 measured reflections
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)] = 0.019Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.055H atoms treated by a mixture of independent and constrained refinement
S = 1.06 w = 1/[σ2(Fo2) + (0.0342P)2 + 0.588P]
where P = (Fo2 + 2Fc2)/3
2318 reflections(Δ/σ)max = 0.001
108 parametersΔρmax = 0.43 e Å3
0 restraintsΔρmin = 0.20 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
Ni0.00000.31671 (2)0.25000.01449 (6)
O10.02962 (4)0.49869 (10)0.39412 (7)0.02037 (14)
H10.0012 (10)0.578 (2)0.3737 (16)0.043 (5)*
C20.15716 (6)0.27179 (14)0.27084 (10)0.02097 (18)
H20.13090.18680.20410.025*
N10.11701 (5)0.35318 (11)0.31718 (8)0.01738 (15)
C60.15428 (5)0.47144 (13)0.41219 (9)0.01962 (18)
C70.10769 (6)0.56273 (15)0.45985 (10)0.0256 (2)
H7A0.13260.54270.55420.031*
H7B0.10730.69080.44520.031*
C40.27384 (6)0.42780 (14)0.41719 (11)0.0272 (2)
H40.32750.45370.45150.033*
C30.23504 (7)0.30748 (14)0.31696 (12)0.0259 (2)
H30.26140.25090.28080.031*
C50.23338 (6)0.50954 (14)0.46649 (10)0.0248 (2)
H50.25910.59040.53630.030*
Cl0.417582 (14)0.29996 (3)0.32678 (2)0.02122 (7)
OW0.02376 (4)0.12228 (10)0.11731 (7)0.02081 (14)
HW10.0377 (9)0.154 (2)0.0436 (17)0.036 (4)*
HW20.0017 (10)0.043 (2)0.1383 (16)0.041 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni0.01275 (9)0.01636 (9)0.01409 (9)0.0000.00686 (7)0.000
O10.0182 (3)0.0204 (3)0.0216 (3)0.0003 (3)0.0099 (3)0.0034 (3)
C20.0190 (5)0.0241 (4)0.0214 (4)0.0019 (4)0.0117 (4)0.0035 (4)
N10.0152 (4)0.0191 (3)0.0170 (3)0.0007 (3)0.0079 (3)0.0030 (3)
C60.0171 (4)0.0195 (4)0.0186 (4)0.0000 (3)0.0068 (3)0.0031 (3)
C70.0204 (5)0.0282 (5)0.0239 (4)0.0035 (4)0.0086 (4)0.0094 (4)
C40.0153 (4)0.0285 (5)0.0333 (5)0.0005 (4)0.0096 (4)0.0109 (4)
C30.0193 (5)0.0306 (5)0.0304 (5)0.0047 (4)0.0149 (4)0.0087 (4)
C50.0181 (4)0.0224 (4)0.0251 (4)0.0030 (3)0.0053 (4)0.0037 (4)
Cl0.02142 (13)0.01984 (11)0.02276 (12)0.00081 (8)0.01185 (10)0.00164 (7)
OW0.0224 (4)0.0206 (3)0.0175 (3)0.0033 (3)0.0091 (3)0.0008 (3)
Geometric parameters (Å, º) top
Ni—OW2.0490 (7)C6—C71.5039 (14)
Ni—O12.0573 (7)C7—H7A0.9900
Ni—N12.0629 (8)C7—H7B0.9900
O1—C71.4211 (12)C4—C51.3841 (16)
O1—H10.776 (17)C4—C31.3883 (17)
C2—N11.3517 (13)C4—H40.9500
C2—C31.3840 (15)C3—H30.9500
C2—H20.9500C5—H50.9500
N1—C61.3383 (13)OW—HW10.819 (17)
C6—C51.3943 (14)OW—HW20.746 (18)
OW—Ni—OWi87.55 (4)C5—C6—C7120.52 (9)
OW—Ni—O1175.60 (3)O1—C7—C6110.65 (8)
OWi—Ni—O188.56 (3)O1—C7—H7A109.5
O1—Ni—O1i95.40 (4)C6—C7—H7A109.5
OW—Ni—N198.86 (3)O1—C7—H7B109.5
OWi—Ni—N192.31 (3)C6—C7—H7B109.5
O1—Ni—N179.23 (3)H7A—C7—H7B108.1
O1i—Ni—N190.33 (3)C5—C4—C3119.18 (10)
N1—Ni—N1i164.54 (5)C5—C4—H4120.4
C7—O1—Ni116.65 (6)C3—C4—H4120.4
C7—O1—H1108.9 (13)C2—C3—C4118.59 (10)
Ni—O1—H1114.6 (13)C2—C3—H3120.7
N1—C2—C3122.50 (10)C4—C3—H3120.7
N1—C2—H2118.8C4—C5—C6119.02 (10)
C3—C2—H2118.8C4—C5—H5120.5
C6—N1—C2118.67 (8)C6—C5—H5120.5
C6—N1—Ni115.88 (6)Ni—OW—HW1116.9 (11)
C2—N1—Ni125.43 (7)Ni—OW—HW2118.9 (13)
N1—C6—C5121.98 (9)HW1—OW—HW2112.9 (17)
N1—C6—C7117.50 (8)
OWi—Ni—O1—C795.49 (7)N1i—Ni—N1—C2131.61 (8)
O1i—Ni—O1—C786.44 (7)C2—N1—C6—C51.60 (14)
N1—Ni—O1—C72.87 (7)Ni—N1—C6—C5179.85 (7)
N1i—Ni—O1—C7165.65 (7)C2—N1—C6—C7178.71 (9)
C3—C2—N1—C60.70 (14)Ni—N1—C6—C70.47 (11)
C3—C2—N1—Ni177.36 (7)Ni—O1—C7—C63.33 (11)
OW—Ni—N1—C6177.75 (7)N1—C6—C7—O11.85 (13)
OWi—Ni—N1—C689.87 (7)C5—C6—C7—O1177.84 (9)
O1—Ni—N1—C61.77 (7)N1—C2—C3—C41.90 (15)
O1i—Ni—N1—C693.66 (7)C5—C4—C3—C20.82 (15)
OW—Ni—N1—C24.14 (8)C3—C4—C5—C61.34 (15)
OWi—Ni—N1—C292.02 (8)N1—C6—C5—C42.63 (15)
O1—Ni—N1—C2179.88 (8)C7—C6—C5—C4177.70 (9)
O1i—Ni—N1—C284.45 (8)
Symmetry code: (i) x, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C4—H4···OWii0.952.643.4931 (13)149
O1—H1···Cliii0.776 (17)2.236 (17)3.0097 (8)176 (17)
OW—HW1···Cliv0.819 (17)2.315 (18)3.1284 (8)172 (15)
OW—HW2···Clv0.746 (18)2.345 (18)3.0831 (8)170 (17)
Symmetry codes: (ii) x+1/2, y+1/2, z+1/2; (iii) x1/2, y+1/2, z; (iv) x1/2, y+1/2, z1/2; (v) x+1/2, y1/2, z+1/2.
 

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