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
CCDC reference: 242051
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (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
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 = 409.18 | Dx = 1.684 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 2419 reflections |
a = 14.842 (3) Å | θ = 4.4–27.5° |
b = 14.166 (3) Å | µ = 1.13 mm−1 |
c = 7.721 (2) Å | T = 293 K |
β = 96.23 (3)° | Prism, pink |
V = 1613.8 (6) Å3 | 0.38 × 0.25 × 0.18 mm |
Z = 4 | |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 1838 independent reflections |
Radiation source: fine-focus sealed tube | 1710 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.027 |
Detector resolution: 10 pixels mm-1 | θmax = 27.5°, θmin = 3.2° |
ω scans | h = −19→19 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −18→14 |
Tmin = 0.674, Tmax = 0.823 | l = −9→10 |
7588 measured reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.031 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.083 | H 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 parameters | Δρmax = 0.61 e Å−3 |
4 restraints | Δρmin = −0.43 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Co1 | 0.5000 | 0.38308 (2) | 0.2500 | 0.0275 (1) | |
O1 | 0.59558 (8) | 0.48519 (9) | 0.2383 (2) | 0.0376 (3) | |
O2 | 0.42721 (9) | 0.24817 (9) | 0.2419 (2) | 0.0425 (3) | |
O3 | 0.5000 | 0.1143 (1) | 0.2500 | 0.0640 (7) | |
O4 | 0.5557 (2) | 0.2174 (1) | −0.1516 (3) | 0.0825 (7) | |
O5 | 0.5000 | 0.0851 (2) | −0.2500 | 0.0593 (6) | |
O1W | 0.4767 (1) | 0.3780 (1) | −0.0178 (2) | 0.0438 (3) | |
N1 | 0.8428 (1) | 0.5186 (2) | 0.5092 (3) | 0.0621 (6) | |
N2 | 0.5000 | 0.2005 (1) | 0.2500 | 0.0394 (5) | |
N3 | 0.5000 | 0.1720 (2) | −0.2500 | 0.0389 (5) | |
C1 | 0.8102 (1) | 0.4319 (2) | 0.4814 (3) | 0.0581 (6) | |
C2 | 0.7273 (1) | 0.4171 (2) | 0.3894 (3) | 0.0453 (5) | |
C3 | 0.6742 (1) | 0.4945 (1) | 0.3247 (2) | 0.0347 (4) | |
C4 | 0.7122 (1) | 0.5853 (2) | 0.3578 (3) | 0.0486 (5) | |
C5 | 0.7955 (2) | 0.5948 (2) | 0.4490 (3) | 0.0615 (7) | |
H1 | 0.8443 | 0.3804 | 0.5252 | 0.070* | |
H2 | 0.7059 | 0.3559 | 0.3695 | 0.054* | |
H4 | 0.6801 | 0.6386 | 0.3170 | 0.058* | |
H5 | 0.8198 | 0.6547 | 0.4699 | 0.074* | |
H6 | 0.895 (1) | 0.530 (2) | 0.576 (4) | 0.093* | |
H1W2 | 0.457 (2) | 0.422 (1) | −0.085 (3) | 0.066* | |
H1W1 | 0.501 (2) | 0.335 (1) | −0.074 (3) | 0.066* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.0256 (2) | 0.0228 (2) | 0.0323 (2) | 0.000 | −0.0053 (1) | 0.000 |
O1W | 0.0619 (9) | 0.0351 (7) | 0.0326 (7) | 0.0110 (6) | −0.0036 (6) | −0.0001 (5) |
O1 | 0.0288 (6) | 0.0360 (7) | 0.0450 (7) | −0.0075 (5) | −0.0096 (5) | 0.0083 (5) |
O2 | 0.0344 (7) | 0.0328 (7) | 0.0577 (9) | 0.0001 (5) | −0.0063 (6) | 0.0029 (6) |
O3 | 0.063 (2) | 0.023 (1) | 0.100 (2) | 0.000 | −0.018 (1) | 0.000 |
O4 | 0.084 (1) | 0.047 (1) | 0.102 (2) | 0.0156 (9) | −0.052 (1) | −0.023 (1) |
O5 | 0.053 (1) | 0.033 (1) | 0.085 (2) | 0.000 | −0.020 (1) | 0.000 |
N1 | 0.0283 (8) | 0.107 (2) | 0.048 (1) | −0.016 (1) | −0.0071 (7) | −0.005 (1) |
N2 | 0.042 (1) | 0.024 (1) | 0.049 (1) | 0.000 | −0.0114 (9) | 0.000 |
N3 | 0.043 (1) | 0.032 (1) | 0.039 (1) | 0.000 | −0.0096 (9) | 0.000 |
C1 | 0.032 (1) | 0.089 (2) | 0.051 (1) | 0.008 (1) | −0.0052 (8) | 0.010 (1) |
C2 | 0.0324 (9) | 0.052 (1) | 0.049 (1) | −0.0006 (8) | −0.0054 (8) | 0.0070 (9) |
C3 | 0.0267 (8) | 0.043 (1) | 0.0336 (9) | −0.0065 (7) | −0.0001 (6) | 0.0021 (7) |
C4 | 0.041 (1) | 0.050 (1) | 0.053 (1) | −0.0140 (9) | −0.0021 (9) | −0.0032 (9) |
C5 | 0.046 (1) | 0.077 (2) | 0.060 (1) | −0.028 (1) | −0.001 (1) | −0.014 (1) |
Geometric parameters (Å, º) top
Co1—O1 | 2.035 (1) | O5—N3 | 1.231 (3) |
Co1—O1W | 2.060 (1) | N1—C1 | 1.330 (4) |
Co1—O2 | 2.193 (1) | N1—C5 | 1.342 (4) |
O1—C3 | 1.287 (2) | N1—H6 | 0.90 (3) |
C1—C2 | 1.369 (3) | C1—H1 | 0.9300 |
C4—C5 | 1.361 (3) | C2—C3 | 1.409 (3) |
O1W—H1W2 | 0.85 (2) | C2—H2 | 0.9300 |
O1W—H1W1 | 0.84 (2) | C3—C4 | 1.416 (3) |
O2—N2 | 1.270 (2) | C4—H4 | 0.9300 |
O3—N2 | 1.221 (3) | C5—H5 | 0.9300 |
O4—N3 | 1.240 (2) | | |
| | | |
O1W—Co1—O2i | 91.51 (6) | N1—C5—C4 | 120.7 (2) |
O1Wi—Co1—O2i | 84.97 (6) | N1—C5—H5 | 119.6 |
O1W—Co1—O1Wi | 175.97 (8) | N2—O2—Co1 | 92.8 (1) |
O1W—Co1—O2 | 84.97 (6) | C1—N1—C5 | 121.3 (2) |
O1Wi—Co1—O2 | 91.51 (6) | C1—N1—H6 | 122 (2) |
O1—Co1—O1i | 89.40 (8) | C1—C2—C3 | 120.1 (2) |
O1—Co1—O1W | 91.28 (6) | C1—C2—H2 | 119.9 |
O1—Co1—O1Wi | 91.58 (6) | C2—C1—H1 | 119.5 |
O1—Co1—O2i | 106.08 (5) | C2—C3—C4 | 116.5 (2) |
O1—Co1—O2 | 164.14 (6) | C3—C2—H2 | 119.9 |
O1i—Co1—O2 | 106.08 (5) | C3—O1—Co1 | 130.3 (1) |
O1—C3—C2 | 123.0 (2) | C3—C4—H4 | 119.8 |
O1—C3—C4 | 120.5 (2) | C4—C5—H5 | 119.6 |
O2i—Co1—O2 | 58.73 (7) | C5—C4—C3 | 120.3 (2) |
O2i—N2—O2 | 115.7 (2) | C5—C4—H4 | 119.8 |
O3—N2—O2 | 122.1 (1) | C5—N1—H6 | 116 (2) |
O4—N3—O4ii | 117.5 (3) | H1W2—O1W—H1W1 | 111 (2) |
O5—N3—O4 | 121.2 (1) | Co1—O1W—H1W2 | 127.0 (14) |
N1—C1—C2 | 121.1 (2) | Co1—O1W—H1W1 | 120.2 (16) |
N1—C1—H1 | 119.5 | | |
| | | |
Co1—O2—N2—O3 | 180.0 | O1Wi—Co1—O2—N2 | −83.19 (9) |
Co1—O2—N2—O2i | 0.0 | O2i—Co1—O1—C3 | −44.6 (2) |
Co1—O1—C3—C2 | 29.6 (3) | O2—Co1—O1—C3 | −60.6 (3) |
Co1—O1—C3—C4 | −151.1 (2) | O2i—Co1—O2—N2 | 0.0 |
O1i—Co1—O1—C3 | 131.9 (2) | N1—C1—C2—C3 | −1.0 (3) |
O1—Co1—O2—N2 | 18.0 (2) | C1—C2—C3—O1 | −179.6 (2) |
O1i—Co1—O2—N2 | −174.96 (7) | C1—C2—C3—C4 | 1.1 (3) |
O1—C3—C4—C5 | −179.9 (2) | C1—N1—C5—C4 | 0.2 (4) |
O1W—Co1—O1—C3 | −136.6 (2) | C2—C3—C4—C5 | −0.5 (3) |
O1Wi—Co1—O1—C3 | 40.6 (2) | C3—C4—C5—N1 | −0.1 (4) |
O1W—Co1—O2—N2 | 94.84 (9) | C5—N1—C1—C2 | 0.4 (4) |
Symmetry codes: (i) −x+1, y, −z+1/2; (ii) −x+1, y, −z−1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W2···O1iii | 0.85 (2) | 1.88 (3) | 2.722 (2) | 175 (3) |
O1W—H1W1···O4 | 0.84 (2) | 1.98 (3) | 2.806 (2) | 166 (2) |
N1—H6···O5iv | 0.90 (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. |