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In the title complex, [Co(NO3)(C5H5NO)2(H2O)2](NO3), the Co atom exists in an octahedral environment, defined by four O atoms of two 4-pyridone ligands and a chelating nitrate ion, as well as two water mol­ecules. The Co atom and two nitrate ions lie on special positions with twofold rotation symmetry. A three-dimensional network structure is formed by intermol­ecular hydrogen bonds and π–π interactions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804011584/ww6207sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804011584/ww6207Isup2.hkl
Contains datablock I

CCDC reference: 242051

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.031
  • wR factor = 0.083
  • Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Co1 - O2 .. 12.16 su PLAT430_ALERT_2_B Short Inter D...A Contact O3 .. O5 .. 2.83 Ang.
Alert level C PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... N3 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 N O3
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 3 ALERT type 4 Improvement, methodology, query or suggestion

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: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Diaqua(nitrato-κ2O,O')bis(4-pyridone-κO)cobalt(II) nitrate top
Crystal data top
[Co(NO3)(C5H5NO)2(H2O)2](NO3)F(000) = 836
Mr = 409.18Dx = 1.684 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 2419 reflections
a = 14.842 (3) Åθ = 4.4–27.5°
b = 14.166 (3) ŵ = 1.13 mm1
c = 7.721 (2) ÅT = 293 K
β = 96.23 (3)°Prism, pink
V = 1613.8 (6) Å30.38 × 0.25 × 0.18 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
1838 independent reflections
Radiation source: fine-focus sealed tube1710 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.2°
ω scansh = 1919
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1814
Tmin = 0.674, Tmax = 0.823l = 910
7588 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)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.083H atoms treated by a mixture of independent and constrained refinement
S = 1.08 w = 1/[σ2(Fo2) + (0.0484P)2 + 1.1983P]
where P = (Fo2 + 2Fc2)/3
1838 reflections(Δ/σ)max = 0.001
125 parametersΔρmax = 0.61 e Å3
4 restraintsΔρmin = 0.43 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.50000.38308 (2)0.25000.0275 (1)
O10.59558 (8)0.48519 (9)0.2383 (2)0.0376 (3)
O20.42721 (9)0.24817 (9)0.2419 (2)0.0425 (3)
O30.50000.1143 (1)0.25000.0640 (7)
O40.5557 (2)0.2174 (1)0.1516 (3)0.0825 (7)
O50.50000.0851 (2)0.25000.0593 (6)
O1W0.4767 (1)0.3780 (1)0.0178 (2)0.0438 (3)
N10.8428 (1)0.5186 (2)0.5092 (3)0.0621 (6)
N20.50000.2005 (1)0.25000.0394 (5)
N30.50000.1720 (2)0.25000.0389 (5)
C10.8102 (1)0.4319 (2)0.4814 (3)0.0581 (6)
C20.7273 (1)0.4171 (2)0.3894 (3)0.0453 (5)
C30.6742 (1)0.4945 (1)0.3247 (2)0.0347 (4)
C40.7122 (1)0.5853 (2)0.3578 (3)0.0486 (5)
C50.7955 (2)0.5948 (2)0.4490 (3)0.0615 (7)
H10.84430.38040.52520.070*
H20.70590.35590.36950.054*
H40.68010.63860.31700.058*
H50.81980.65470.46990.074*
H60.895 (1)0.530 (2)0.576 (4)0.093*
H1W20.457 (2)0.422 (1)0.085 (3)0.066*
H1W10.501 (2)0.335 (1)0.074 (3)0.066*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0256 (2)0.0228 (2)0.0323 (2)0.0000.0053 (1)0.000
O1W0.0619 (9)0.0351 (7)0.0326 (7)0.0110 (6)0.0036 (6)0.0001 (5)
O10.0288 (6)0.0360 (7)0.0450 (7)0.0075 (5)0.0096 (5)0.0083 (5)
O20.0344 (7)0.0328 (7)0.0577 (9)0.0001 (5)0.0063 (6)0.0029 (6)
O30.063 (2)0.023 (1)0.100 (2)0.0000.018 (1)0.000
O40.084 (1)0.047 (1)0.102 (2)0.0156 (9)0.052 (1)0.023 (1)
O50.053 (1)0.033 (1)0.085 (2)0.0000.020 (1)0.000
N10.0283 (8)0.107 (2)0.048 (1)0.016 (1)0.0071 (7)0.005 (1)
N20.042 (1)0.024 (1)0.049 (1)0.0000.0114 (9)0.000
N30.043 (1)0.032 (1)0.039 (1)0.0000.0096 (9)0.000
C10.032 (1)0.089 (2)0.051 (1)0.008 (1)0.0052 (8)0.010 (1)
C20.0324 (9)0.052 (1)0.049 (1)0.0006 (8)0.0054 (8)0.0070 (9)
C30.0267 (8)0.043 (1)0.0336 (9)0.0065 (7)0.0001 (6)0.0021 (7)
C40.041 (1)0.050 (1)0.053 (1)0.0140 (9)0.0021 (9)0.0032 (9)
C50.046 (1)0.077 (2)0.060 (1)0.028 (1)0.001 (1)0.014 (1)
Geometric parameters (Å, º) top
Co1—O12.035 (1)O5—N31.231 (3)
Co1—O1W2.060 (1)N1—C11.330 (4)
Co1—O22.193 (1)N1—C51.342 (4)
O1—C31.287 (2)N1—H60.90 (3)
C1—C21.369 (3)C1—H10.9300
C4—C51.361 (3)C2—C31.409 (3)
O1W—H1W20.85 (2)C2—H20.9300
O1W—H1W10.84 (2)C3—C41.416 (3)
O2—N21.270 (2)C4—H40.9300
O3—N21.221 (3)C5—H50.9300
O4—N31.240 (2)
O1W—Co1—O2i91.51 (6)N1—C5—C4120.7 (2)
O1Wi—Co1—O2i84.97 (6)N1—C5—H5119.6
O1W—Co1—O1Wi175.97 (8)N2—O2—Co192.8 (1)
O1W—Co1—O284.97 (6)C1—N1—C5121.3 (2)
O1Wi—Co1—O291.51 (6)C1—N1—H6122 (2)
O1—Co1—O1i89.40 (8)C1—C2—C3120.1 (2)
O1—Co1—O1W91.28 (6)C1—C2—H2119.9
O1—Co1—O1Wi91.58 (6)C2—C1—H1119.5
O1—Co1—O2i106.08 (5)C2—C3—C4116.5 (2)
O1—Co1—O2164.14 (6)C3—C2—H2119.9
O1i—Co1—O2106.08 (5)C3—O1—Co1130.3 (1)
O1—C3—C2123.0 (2)C3—C4—H4119.8
O1—C3—C4120.5 (2)C4—C5—H5119.6
O2i—Co1—O258.73 (7)C5—C4—C3120.3 (2)
O2i—N2—O2115.7 (2)C5—C4—H4119.8
O3—N2—O2122.1 (1)C5—N1—H6116 (2)
O4—N3—O4ii117.5 (3)H1W2—O1W—H1W1111 (2)
O5—N3—O4121.2 (1)Co1—O1W—H1W2127.0 (14)
N1—C1—C2121.1 (2)Co1—O1W—H1W1120.2 (16)
N1—C1—H1119.5
Co1—O2—N2—O3180.0O1Wi—Co1—O2—N283.19 (9)
Co1—O2—N2—O2i0.0O2i—Co1—O1—C344.6 (2)
Co1—O1—C3—C229.6 (3)O2—Co1—O1—C360.6 (3)
Co1—O1—C3—C4151.1 (2)O2i—Co1—O2—N20.0
O1i—Co1—O1—C3131.9 (2)N1—C1—C2—C31.0 (3)
O1—Co1—O2—N218.0 (2)C1—C2—C3—O1179.6 (2)
O1i—Co1—O2—N2174.96 (7)C1—C2—C3—C41.1 (3)
O1—C3—C4—C5179.9 (2)C1—N1—C5—C40.2 (4)
O1W—Co1—O1—C3136.6 (2)C2—C3—C4—C50.5 (3)
O1Wi—Co1—O1—C340.6 (2)C3—C4—C5—N10.1 (4)
O1W—Co1—O2—N294.84 (9)C5—N1—C1—C20.4 (4)
Symmetry codes: (i) x+1, y, z+1/2; (ii) x+1, y, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W2···O1iii0.85 (2)1.88 (3)2.722 (2)175 (3)
O1W—H1W1···O40.84 (2)1.98 (3)2.806 (2)166 (2)
N1—H6···O5iv0.90 (3)2.10 (3)2.974 (2)166 (3)
Symmetry codes: (iii) x+1, y+1, z; (iv) x+1/2, y+1/2, z+1.
 

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