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The crystal structure of the title compound, [Co(C6H4NO2)2(H2O)2]·2H2O, has been reinvestigated with improved precision [previous reports: Chang et al. (1972). J. Coord. Chem. 2, 31–34; Lumme et al. (1969). Suom. Kemistil. B, 42, 270]. In the title compound, the Co atom is located on an inversion center and its coordination can be described as slightly distorted octa­hedral, equatorially trans-coordinated by two N and O atoms of two picolinate ligands and axially coordinated by two O atoms of the water mol­ecules. Inter­molecular O—H...O and C—H...O hydrogen-bonding inter­actions result in the formation of an intricate three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806009081/dn2006sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806009081/dn2006Isup2.hkl
Contains datablock I

CCDC reference: 286124

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.024
  • wR factor = 0.063
  • Data-to-parameter ratio = 14.9

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: X-AREA (Stoe & Cie, 2002); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003); software used to prepare material for publication: WinGX (Farrugia, 1999).

trans-diaquabis(picolinato-κ2N,O)cobalt(II) dihydrate top
Crystal data top
[Co(C6H4NO2)2(H2O)2]·2H2OF(000) = 386
Mr = 375.20Dx = 1.682 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 14007 reflections
a = 9.8093 (9) Åθ = 2.5–27.9°
b = 5.1846 (3) ŵ = 1.20 mm1
c = 17.5233 (16) ÅT = 296 K
β = 123.780 (6)°Plate, orange
V = 740.74 (11) Å30.37 × 0.19 × 0.02 mm
Z = 2
Data collection top
Stoe IPDS-II
diffractometer
1760 independent reflections
Radiation source: fine-focus sealed tube1441 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.044
Detector resolution: 6.67 pixels mm-1θmax = 27.9°, θmin = 2.5°
ω scansh = 1212
Absorption correction: integration
(X-RED32; Stoe & Cie, 2002)
k = 66
Tmin = 0.879, Tmax = 0.961l = 2322
12035 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)] = 0.024Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.063H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0389P)2 + 0.0458P]
where P = (Fo2 + 2Fc2)/3
1760 reflections(Δ/σ)max = 0.001
118 parametersΔρmax = 0.26 e Å3
6 restraintsΔρmin = 0.25 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
Co10.50000.50000.50000.02541 (9)
O1W0.42241 (14)0.7409 (2)0.38364 (8)0.0348 (2)
H1A0.473 (2)0.884 (3)0.3993 (15)0.052*
H1B0.435 (3)0.663 (4)0.3457 (12)0.052*
O10.43782 (12)0.7832 (2)0.55832 (7)0.0320 (2)
C10.28721 (18)0.7910 (3)0.53122 (10)0.0294 (3)
N10.24581 (15)0.4280 (2)0.43453 (9)0.0273 (3)
O20.23001 (15)0.9384 (3)0.56192 (9)0.0430 (3)
C20.17365 (17)0.6054 (3)0.45624 (10)0.0278 (3)
C30.00540 (19)0.6215 (4)0.41267 (12)0.0354 (4)
H30.04130.74680.42930.043*
C40.0916 (2)0.4463 (4)0.34374 (13)0.0412 (4)
H40.20520.45330.31250.049*
C50.0181 (2)0.2613 (4)0.32182 (12)0.0408 (4)
H50.08130.14070.27610.049*
C60.15083 (19)0.2576 (3)0.36890 (11)0.0340 (3)
H60.20030.13160.35430.041*
O2W0.4257 (2)0.4866 (3)0.24435 (9)0.0568 (4)
H2A0.461 (3)0.337 (3)0.2598 (18)0.085*
H2B0.361 (3)0.498 (5)0.1870 (7)0.085*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.02300 (14)0.02569 (15)0.02698 (14)0.00044 (12)0.01355 (11)0.00255 (12)
O1W0.0386 (6)0.0320 (6)0.0331 (6)0.0038 (5)0.0196 (5)0.0002 (5)
O10.0273 (5)0.0316 (6)0.0360 (5)0.0024 (4)0.0170 (5)0.0088 (5)
C10.0305 (7)0.0305 (8)0.0283 (7)0.0010 (6)0.0170 (6)0.0006 (6)
N10.0253 (6)0.0269 (6)0.0282 (6)0.0011 (5)0.0139 (5)0.0002 (5)
O20.0375 (6)0.0493 (8)0.0437 (6)0.0031 (5)0.0235 (5)0.0130 (5)
C20.0269 (7)0.0302 (7)0.0279 (7)0.0003 (6)0.0162 (6)0.0015 (6)
C30.0293 (8)0.0394 (9)0.0393 (9)0.0022 (7)0.0201 (7)0.0003 (7)
C40.0258 (7)0.0503 (11)0.0422 (9)0.0039 (7)0.0156 (7)0.0013 (8)
C50.0331 (8)0.0409 (9)0.0376 (8)0.0094 (7)0.0128 (7)0.0074 (8)
C60.0338 (8)0.0309 (8)0.0350 (8)0.0018 (7)0.0177 (7)0.0037 (7)
O2W0.0774 (10)0.0468 (8)0.0381 (6)0.0087 (8)0.0272 (7)0.0012 (7)
Geometric parameters (Å, º) top
Co1—O12.0652 (10)C2—C31.383 (2)
Co1—N12.1193 (13)C3—C41.382 (3)
Co1—O1W2.1379 (11)C3—H30.9300
O1W—H1A0.847 (9)C4—C51.376 (3)
O1W—H1B0.84 (2)C4—H40.9300
O1—C11.2765 (18)C5—C61.381 (2)
C1—O21.2344 (19)C5—H50.9300
C1—C21.505 (2)C6—H60.9300
N1—C61.334 (2)O2W—H2A0.832 (10)
N1—C21.338 (2)O2W—H2B0.841 (10)
O1—Co1—O1i180.0C6—N1—C2118.29 (13)
O1—Co1—N1i100.91 (5)C6—N1—Co1129.11 (11)
O1—Co1—N179.09 (5)C2—N1—Co1111.98 (10)
N1i—Co1—N1180.0N1—C2—C3122.81 (15)
O1—Co1—O1Wi89.42 (5)N1—C2—C1115.83 (13)
O1i—Co1—O1Wi90.58 (5)C3—C2—C1121.35 (14)
N1i—Co1—O1Wi84.19 (5)C4—C3—C2118.22 (16)
N1—Co1—O1Wi95.81 (5)C4—C3—H3120.9
O1—Co1—O1W90.58 (5)C2—C3—H3120.9
O1i—Co1—O1W89.42 (5)C5—C4—C3119.30 (15)
N1i—Co1—O1W95.81 (5)C5—C4—H4120.4
N1—Co1—O1W84.19 (5)C3—C4—H4120.4
O1Wi—Co1—O1W180.00 (5)C4—C5—C6118.90 (16)
Co1—O1W—H1A111.6 (16)C4—C5—H5120.5
Co1—O1W—H1B110.0 (15)C6—C5—H5120.5
H1A—O1W—H1B111.1 (17)N1—C6—C5122.46 (15)
C1—O1—Co1115.96 (10)N1—C6—H6118.8
O2—C1—O1124.76 (14)C5—C6—H6118.8
O2—C1—C2118.75 (14)H2A—O2W—H2B111 (2)
O1—C1—C2116.49 (13)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1A···O1ii0.85 (1)1.89 (1)2.7300 (17)170 (2)
O1W—H1B···O2W0.84 (2)1.96 (1)2.7900 (19)171 (2)
O2W—H2A···O2Wiii0.83 (1)2.15 (2)2.9264 (18)155 (3)
O2W—H2B···O2iv0.84 (1)1.85 (1)2.6891 (19)173 (3)
C3—H3···O2v0.932.543.447 (2)166
Symmetry codes: (ii) x+1, y+2, z+1; (iii) x+1, y1/2, z+1/2; (iv) x, y+3/2, z1/2; (v) x, y+2, z+1.
 

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