The title complex, [Co(2-OPA)
2(H
2O)
4] [2-OPA
− = (2-oxo-1,2-dihydropyridin-1-yl)acetate, C
7H
6NO], is a neutral mononuclear compound. The Co
II atom, located on an inversion center, has an octahedral coordination geometry involving two carbonyl O atoms of different 2-OPA
− ligands and four water molecules. A layer structure is formed
via O—H
O intermolecular hydrogen bonds.
Supporting information
CCDC reference: 252768
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- R factor = 0.039
- wR factor = 0.100
- Data-to-parameter ratio = 14.9
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - O2W .. 5.93 su
PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for O3
PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for Co1
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
4 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
3 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
1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: RAPID-AUTO (Rigaku Corporation, 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: ORTEP-II (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Tetraaquabis[(2-oxo-4
H-pyridin-1-yl)acetate]cobalt(II)
top
Crystal data top
[Co(C7H6NO)2(H2O)4] | F(000) = 450 |
Mr = 435.25 | Dx = 1.627 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 6681 reflections |
a = 10.527 (2) Å | θ = 3.3–27.5° |
b = 7.0943 (14) Å | µ = 1.02 mm−1 |
c = 13.007 (3) Å | T = 293 K |
β = 113.83 (3)° | Prism, pink |
V = 888.6 (4) Å3 | 0.36 × 0.25 × 0.18 mm |
Z = 2 | |
Data collection top
Rigaku RAXIS-RAPID diffractometer | 2031 independent reflections |
Radiation source: fine-focus sealed tube | 1776 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.024 |
Detector resolution: 10 pixels mm-1 | θmax = 27.5°, θmin = 3.2° |
ω scans | h = −13→13 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −9→9 |
Tmin = 0.709, Tmax = 0.837 | l = −16→16 |
7469 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)] = 0.039 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.100 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0512P)2 + 0.7445P] where P = (Fo2 + 2Fc2)/3 |
2031 reflections | (Δ/σ)max < 0.001 |
136 parameters | Δρmax = 0.58 e Å−3 |
6 restraints | Δρmin = −0.31 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Co1 | 0.0000 | 0.0000 | 0.5000 | 0.02566 (14) | |
O1W | 0.0321 (2) | 0.1517 (3) | 0.64431 (15) | 0.0531 (5) | |
H1W1 | −0.0567 (11) | 0.143 (6) | 0.621 (3) | 0.080* | |
H1W2 | 0.064 (3) | 0.108 (6) | 0.7123 (14) | 0.080* | |
O2W | 0.10012 (16) | −0.2412 (2) | 0.59896 (14) | 0.0337 (4) | |
H2W1 | 0.147 (2) | −0.304 (3) | 0.570 (2) | 0.051* | |
H2W2 | 0.041 (2) | −0.315 (3) | 0.607 (2) | 0.051* | |
O1 | 0.25580 (17) | 0.5484 (3) | 0.51970 (14) | 0.0382 (4) | |
O2 | 0.08666 (19) | 0.5036 (2) | 0.34996 (14) | 0.0401 (4) | |
O3 | 0.17912 (17) | 0.1043 (3) | 0.49781 (17) | 0.0520 (5) | |
N1 | 0.37898 (18) | 0.2174 (3) | 0.50381 (15) | 0.0294 (4) | |
C1 | 0.3079 (2) | 0.1110 (3) | 0.5514 (2) | 0.0339 (5) | |
C2 | 0.3882 (3) | 0.0203 (4) | 0.6543 (2) | 0.0416 (6) | |
H2 | 0.3446 | −0.0531 | 0.6896 | 0.050* | |
C3 | 0.5284 (3) | 0.0395 (4) | 0.7017 (2) | 0.0478 (7) | |
H3 | 0.5797 | −0.0191 | 0.7699 | 0.057* | |
C4 | 0.5965 (3) | 0.1466 (4) | 0.6488 (2) | 0.0471 (7) | |
H4 | 0.6927 | 0.1587 | 0.6810 | 0.057* | |
C5 | 0.5197 (2) | 0.2322 (3) | 0.5501 (2) | 0.0377 (5) | |
H5 | 0.5638 | 0.3020 | 0.5135 | 0.045* | |
C6 | 0.2931 (2) | 0.3196 (3) | 0.40150 (19) | 0.0346 (5) | |
H6A | 0.2329 | 0.2316 | 0.3462 | 0.042* | |
H6B | 0.3523 | 0.3797 | 0.3702 | 0.042* | |
C7 | 0.2045 (2) | 0.4698 (3) | 0.42696 (19) | 0.0306 (5) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.0250 (2) | 0.0261 (2) | 0.0260 (2) | −0.00082 (15) | 0.01043 (15) | 0.00091 (16) |
O1W | 0.0816 (14) | 0.0411 (10) | 0.0300 (9) | 0.0150 (10) | 0.0157 (9) | 0.0007 (8) |
O2W | 0.0330 (8) | 0.0328 (8) | 0.0373 (9) | 0.0016 (7) | 0.0162 (7) | 0.0038 (7) |
O1 | 0.0370 (9) | 0.0405 (9) | 0.0354 (9) | −0.0001 (7) | 0.0129 (7) | −0.0088 (7) |
O2 | 0.0455 (9) | 0.0362 (9) | 0.0319 (8) | 0.0074 (7) | 0.0087 (7) | −0.0001 (7) |
O3 | 0.0285 (8) | 0.0576 (12) | 0.0673 (13) | −0.0039 (8) | 0.0167 (8) | 0.0219 (11) |
N1 | 0.0281 (8) | 0.0280 (9) | 0.0332 (9) | −0.0021 (7) | 0.0136 (7) | −0.0024 (8) |
C1 | 0.0313 (11) | 0.0309 (11) | 0.0410 (12) | −0.0016 (9) | 0.0162 (9) | 0.0016 (10) |
C2 | 0.0496 (14) | 0.0381 (13) | 0.0388 (13) | 0.0035 (11) | 0.0193 (11) | 0.0044 (10) |
C3 | 0.0499 (15) | 0.0435 (14) | 0.0359 (13) | 0.0082 (12) | 0.0029 (11) | −0.0027 (11) |
C4 | 0.0274 (11) | 0.0447 (14) | 0.0565 (16) | 0.0000 (10) | 0.0039 (11) | −0.0155 (13) |
C5 | 0.0314 (11) | 0.0328 (12) | 0.0529 (14) | −0.0055 (9) | 0.0214 (10) | −0.0117 (11) |
C6 | 0.0420 (12) | 0.0320 (11) | 0.0321 (11) | 0.0006 (10) | 0.0173 (10) | −0.0003 (9) |
C7 | 0.0358 (11) | 0.0266 (10) | 0.0329 (11) | −0.0023 (8) | 0.0176 (9) | 0.0024 (9) |
Geometric parameters (Å, º) top
Co1—O1W | 2.0694 (19) | O2W—H2W2 | 0.85 (3) |
Co1—O2W | 2.1447 (17) | N1—C5 | 1.359 (3) |
Co1—O3 | 2.0364 (17) | N1—C1 | 1.374 (3) |
O3—C1 | 1.250 (3) | N1—C6 | 1.463 (3) |
C2—C3 | 1.356 (4) | C1—C2 | 1.416 (3) |
C4—C5 | 1.353 (4) | C2—H2 | 0.9300 |
O1—C7 | 1.238 (3) | C3—C4 | 1.401 (4) |
O2—C7 | 1.263 (3) | C3—H3 | 0.9300 |
Co1—O1Wi | 2.0694 (19) | C4—H4 | 0.9300 |
Co1—O2Wi | 2.1447 (17) | C5—H5 | 0.9300 |
Co1—O3i | 2.0364 (17) | C6—C7 | 1.538 (3) |
O1W—H1W1 | 0.86 (3) | C6—H6A | 0.9700 |
O1W—H1W2 | 0.86 (3) | C6—H6B | 0.9700 |
O2W—H2W1 | 0.86 (3) | | |
| | | |
O3—Co1—O1W | 90.63 (10) | C1—N1—C6 | 115.68 (18) |
O3—Co1—O1Wi | 89.37 (10) | O3—C1—N1 | 115.8 (2) |
O3—Co1—O2W | 93.73 (7) | O3—C1—C2 | 127.6 (2) |
O3—Co1—O2Wi | 86.27 (7) | N1—C1—C2 | 116.7 (2) |
O1W—Co1—O2W | 90.57 (7) | C3—C2—C1 | 120.6 (3) |
O1W—Co1—O2Wi | 89.43 (7) | C3—C2—H2 | 119.7 |
N1—C6—C7 | 110.66 (19) | C1—C2—H2 | 119.7 |
O3i—Co1—O3 | 180.0 | C2—C3—C4 | 120.7 (3) |
O3i—Co1—O1Wi | 90.63 (10) | C2—C3—H3 | 119.7 |
O3i—Co1—O1W | 89.37 (10) | C4—C3—H3 | 119.7 |
O1Wi—Co1—O1W | 180.0 | C5—C4—C3 | 118.7 (2) |
O3i—Co1—O2W | 86.27 (7) | C5—C4—H4 | 120.6 |
O1Wi—Co1—O2W | 89.43 (7) | C3—C4—H4 | 120.6 |
O3i—Co1—O2Wi | 93.73 (7) | C4—C5—N1 | 120.8 (2) |
O1Wi—Co1—O2Wi | 90.57 (7) | C4—C5—H5 | 119.6 |
O2W—Co1—O2Wi | 180.0 | N1—C5—H5 | 119.6 |
Co1—O1W—H1W1 | 84 (3) | N1—C6—H6A | 109.5 |
Co1—O1W—H1W2 | 126 (3) | C7—C6—H6A | 109.5 |
H1W1—O1W—H1W2 | 104.5 (15) | N1—C6—H6B | 109.5 |
Co1—O2W—H2W1 | 112 (2) | C7—C6—H6B | 109.5 |
Co1—O2W—H2W2 | 111 (2) | H6A—C6—H6B | 108.1 |
H2W1—O2W—H2W2 | 108.3 (16) | O1—C7—O2 | 126.1 (2) |
C1—O3—Co1 | 143.85 (17) | O1—C7—C6 | 117.3 (2) |
C5—N1—C1 | 122.5 (2) | O2—C7—C6 | 116.6 (2) |
C5—N1—C6 | 121.8 (2) | | |
| | | |
O1Wi—Co1—O3—C1 | −118.1 (3) | N1—C1—C2—C3 | −0.1 (4) |
O1W—Co1—O3—C1 | 61.9 (3) | C1—C2—C3—C4 | −1.1 (4) |
O2W—Co1—O3—C1 | −28.7 (3) | C2—C3—C4—C5 | 0.7 (4) |
O2Wi—Co1—O3—C1 | 151.3 (3) | C3—C4—C5—N1 | 1.1 (4) |
Co1—O3—C1—N1 | −178.1 (2) | C1—N1—C5—C4 | −2.4 (4) |
Co1—O3—C1—C2 | 2.7 (5) | C6—N1—C5—C4 | 175.5 (2) |
C5—N1—C1—O3 | −177.5 (2) | C5—N1—C6—C7 | −113.1 (2) |
C6—N1—C1—O3 | 4.5 (3) | C1—N1—C6—C7 | 64.9 (3) |
C5—N1—C1—C2 | 1.8 (3) | N1—C6—C7—O1 | 33.8 (3) |
C6—N1—C1—C2 | −176.2 (2) | N1—C6—C7—O2 | −147.4 (2) |
O3—C1—C2—C3 | 179.1 (3) | | |
Symmetry code: (i) −x, −y, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O3i | 0.86 (3) | 2.35 (4) | 2.887 (3) | 121 (3) |
O1W—H1W2···O2ii | 0.86 (3) | 1.88 (3) | 2.731 (3) | 166 (3) |
O2W—H2W1···O1iii | 0.86 (3) | 1.85 (3) | 2.709 (2) | 175 (3) |
O2W—H2W2···O2i | 0.85 (3) | 2.13 (3) | 2.971 (3) | 172 (3) |
Symmetry codes: (i) −x, −y, −z+1; (ii) x, −y+1/2, z+1/2; (iii) x, y−1, z. |