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The Co atom in the title complex, [CoCl2(C5H5NO)2], has a distorted tetrahedral coordination involving two Cl ions and two O atoms of two 4-pyridone ligands. The Co atom occupies a special position with twofold rotation symmetry. A layer structure is formed by N—H...Cl intermolecular hydrogen bonds and π–π stacking interactions of adjacent pyridone rings.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804008943/hb6034sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804008943/hb6034Isup2.hkl
Contains datablock I

CCDC reference: 239067

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.029
  • wR factor = 0.075
  • Data-to-parameter ratio = 17.5

checkCIF/PLATON results

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Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXL97; software used to prepare material for publication: SHELXL97.

Dichlorobis(4-pyridone-κO)cobalt(II) top
Crystal data top
[CoCl2(C5H5NO)2]F(000) = 644
Mr = 320.03Dx = 1.717 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 2929 reflections
a = 13.185 (3) Åθ = 3.1–27.5°
b = 11.229 (2) ŵ = 1.81 mm1
c = 8.7300 (17) ÅT = 293 K
β = 106.70 (3)°Prism, blue
V = 1238.0 (5) Å30.36 × 0.24 × 0.20 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
1420 independent reflections
Radiation source: fine-focus sealed tube1323 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
Detector resolution: 10.000 pixels mm-1θmax = 27.5°, θmin = 3.1°
ω scansh = 1714
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1414
Tmin = 0.551, Tmax = 0.700l = 1111
5774 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)] = 0.029Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.075H atoms treated by a mixture of independent and constrained refinement
S = 1.07 w = 1/[σ2(Fo2) + (0.0453P)2 + 0.7656P]
where P = (Fo2 + 2Fc2)/3
1420 reflections(Δ/σ)max < 0.001
81 parametersΔρmax = 0.39 e Å3
1 restraintΔρmin = 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
Co10.50000.23145 (3)0.25000.03507 (13)
Cl10.36244 (4)0.12454 (4)0.09295 (6)0.04704 (15)
O10.44994 (11)0.34283 (11)0.38443 (16)0.0437 (3)
N10.32958 (14)0.28174 (17)0.75502 (19)0.0464 (4)
H60.303 (2)0.265 (2)0.836 (3)0.070*
C10.35675 (15)0.18855 (18)0.6794 (2)0.0429 (4)
H10.34780.11180.71330.051*
C20.39724 (13)0.20426 (16)0.5538 (2)0.0357 (3)
H20.41470.13850.50170.043*
C30.41264 (12)0.32067 (15)0.50254 (18)0.0317 (3)
C40.38462 (14)0.41617 (16)0.5890 (2)0.0388 (4)
H40.39490.49440.56180.047*
C50.34277 (15)0.39382 (19)0.7114 (2)0.0449 (4)
H50.32310.45700.76550.054*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0449 (2)0.03397 (19)0.03391 (19)0.0000.02337 (15)0.000
Cl10.0510 (3)0.0506 (3)0.0449 (3)0.00922 (19)0.0222 (2)0.00303 (18)
O10.0641 (8)0.0359 (6)0.0431 (7)0.0006 (6)0.0345 (6)0.0002 (5)
N10.0461 (9)0.0664 (11)0.0332 (8)0.0110 (7)0.0218 (7)0.0055 (7)
C10.0448 (10)0.0478 (10)0.0381 (9)0.0079 (8)0.0153 (7)0.0041 (7)
C20.0371 (8)0.0357 (8)0.0367 (8)0.0001 (6)0.0147 (7)0.0007 (6)
C30.0313 (7)0.0368 (8)0.0289 (7)0.0004 (6)0.0120 (6)0.0011 (6)
C40.0433 (9)0.0383 (9)0.0383 (9)0.0018 (7)0.0172 (7)0.0068 (7)
C50.0444 (10)0.0552 (11)0.0398 (9)0.0058 (8)0.0197 (8)0.0166 (8)
Geometric parameters (Å, º) top
Co1—O11.9550 (12)C1—C21.362 (2)
Co1—O1i1.9550 (12)C1—H10.9300
Co1—Cl12.2763 (8)C2—C31.415 (2)
Co1—Cl1i2.2763 (8)C2—H20.9300
O1—C31.2877 (19)C3—C41.420 (2)
N1—C11.340 (3)C4—C51.359 (3)
N1—C51.341 (3)C4—H40.9300
N1—H60.90 (3)C5—H50.9300
O1—Co1—O1i100.46 (8)C1—C2—C3119.95 (17)
O1—Co1—Cl1110.54 (5)C1—C2—H2120.0
O1i—Co1—Cl1108.89 (5)C3—C2—H2120.0
O1—Co1—Cl1i108.89 (5)O1—C3—C2123.64 (15)
O1i—Co1—Cl1i110.54 (5)O1—C3—C4119.83 (15)
Cl1—Co1—Cl1i116.34 (4)C2—C3—C4116.53 (15)
C3—O1—Co1129.02 (11)C5—C4—C3120.32 (18)
C1—N1—C5121.22 (15)C5—C4—H4119.8
C1—N1—H6116.6 (17)C3—C4—H4119.8
C5—N1—H6122.2 (17)N1—C5—C4120.78 (18)
N1—C1—C2121.18 (18)N1—C5—H5119.6
N1—C1—H1119.4C4—C5—H5119.6
C2—C1—H1119.4
O1i—Co1—O1—C3176.22 (18)C1—C2—C3—O1179.62 (16)
Cl1—Co1—O1—C368.89 (16)C1—C2—C3—C40.4 (2)
Cl1i—Co1—O1—C360.09 (16)O1—C3—C4—C5178.39 (17)
C5—N1—C1—C21.0 (3)C2—C3—C4—C51.7 (3)
N1—C1—C2—C30.9 (3)C1—N1—C5—C40.2 (3)
Co1—O1—C3—C22.6 (3)C3—C4—C5—N11.6 (3)
Co1—O1—C3—C4177.38 (12)
Symmetry code: (i) x+1, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H6···Cl1ii0.90 (3)2.67 (2)3.3574 (18)135 (2)
N1—H6···Cl1iii0.90 (3)2.74 (2)3.3481 (19)127 (2)
Symmetry codes: (ii) x, y, z+1; (iii) x+1/2, y+1/2, z+1.
 

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