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The title complex, [Co(H2O)6](C7H6NO3)2·2H2O, was synthesized by the reaction of Co(CH3COO)2·4H2O and 4-oxo-4H-pyridine-1-acetic acid in an aqueous solution. The cobalt(II) ion, which lies on a center of symmetry, is coordinated by six water mol­ecules to form an octahedron [Co—O = 2.077 (1)–2.084 (1) Å]. A three-dimensional supramolecular framework is formed via O—H...O hydrogen bonds between the anions and cations.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804009675/ci6368sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804009675/ci6368Isup2.hkl
Contains datablock I

CCDC reference: 239088

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.027
  • wR factor = 0.080
  • Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - O3W .. 8.54 su PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 8
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 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 1 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

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.

Hexaaquacobalt(II) bis[(4-oxo-4H-pyridin-1-yl)acetate] dihydrate top
Crystal data top
[Co(H2O)6](C7H6NO3)2·2H2OF(000) = 530
Mr = 507.31Dx = 1.586 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 8329 reflections
a = 12.387 (3) Åθ = 3.7–27.5°
b = 12.816 (3) ŵ = 0.88 mm1
c = 6.766 (1) ÅT = 293 K
β = 98.42 (3)°Prism, pink
V = 1062.6 (4) Å30.37 × 0.26 × 0.17 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID
diffractometer
2452 independent reflections
Radiation source: fine-focus sealed tube2312 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
Detector resolution: 10 pixels mm-1θmax = 27.6°, θmin = 3.2°
ω scansh = 1615
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1616
Tmin = 0.736, Tmax = 0.865l = 88
10160 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.027H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.080 w = 1/[σ2(Fo2) + (0.0539P)2 + 0.226P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max < 0.001
2452 reflectionsΔρmax = 0.25 e Å3
167 parametersΔρmin = 0.41 e Å3
12 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.049 (3)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.00000.50000.00000.0259 (1)
O10.25714 (8)0.79061 (7)0.5950 (2)0.0366 (2)
O20.10209 (7)0.69885 (7)0.5411 (1)0.0343 (2)
O30.71376 (8)0.61956 (9)0.6743 (2)0.0443 (3)
O1W0.02889 (8)0.56991 (9)0.2653 (2)0.0421 (3)
H1W10.0891 (9)0.599 (2)0.273 (3)0.063*
H1W20.021 (1)0.602 (2)0.342 (3)0.063*
O2W0.16756 (9)0.51828 (8)0.0752 (2)0.0398 (3)
H2W10.200 (1)0.5769 (8)0.090 (3)0.060*
H2W20.208 (2)0.473 (1)0.141 (3)0.060*
O3W0.01462 (8)0.35625 (7)0.1444 (1)0.0346 (2)
H3W10.011 (1)0.361 (2)0.256 (2)0.052*
H3W20.022 (1)0.309 (1)0.076 (2)0.052*
O4W0.2182 (1)0.1669 (1)0.1906 (2)0.0611 (4)
H4W10.224 (2)0.153 (2)0.068 (2)0.092*
H4W20.222 (2)0.2334 (8)0.200 (4)0.092*
N10.38275 (9)0.61391 (8)0.6406 (2)0.0310 (2)
C10.20418 (1)0.70853 (9)0.5826 (2)0.0272 (2)
C20.2639 (1)0.6051 (1)0.6221 (2)0.0336 (3)
H2A0.24500.57520.74420.040*
H2B0.23870.55740.51380.040*
C30.4297 (1)0.63152 (1)0.4757 (2)0.0356 (3)
H30.38530.64110.35370.043*
C40.5392 (1)0.6357 (1)0.4824 (2)0.0356 (3)
H40.56850.64830.36570.043*
C50.6103 (1)0.6210 (1)0.6651 (2)0.0328 (3)
C60.5576 (1)0.6080 (1)0.8362 (2)0.0388 (3)
H60.59940.60170.96150.047*
C70.4472 (1)0.6048 (1)0.8192 (2)0.0376 (3)
H70.41480.59600.93370.045*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0248 (2)0.0230 (2)0.0288 (2)0.00195 (7)0.0003 (1)0.00062 (7)
O10.0325 (5)0.0265 (4)0.0488 (6)0.0015 (4)0.0008 (4)0.0020 (4)
O20.0263 (4)0.0345 (5)0.0410 (5)0.0028 (3)0.0007 (4)0.0009 (4)
O30.0285 (5)0.0480 (6)0.0549 (6)0.0036 (4)0.0006 (4)0.0087 (5)
O1W0.0367 (5)0.0493 (6)0.0391 (5)0.0016 (5)0.0017 (4)0.0160 (5)
O2W0.0271 (5)0.0306 (4)0.0576 (7)0.0049 (4)0.0076 (4)0.0069 (4)
O3W0.0388 (5)0.0285 (4)0.0360 (5)0.0047 (4)0.0040 (4)0.0015 (4)
O4W0.0639 (8)0.0507 (7)0.0756 (9)0.0129 (6)0.0326 (7)0.0082 (6)
N10.0285 (5)0.0279 (5)0.0361 (6)0.0060 (4)0.0028 (4)0.0031 (4)
C10.0290 (6)0.0275 (6)0.0247 (5)0.0034 (4)0.0027 (4)0.0018 (4)
C20.0290 (6)0.0266 (6)0.0451 (7)0.0025 (5)0.0055 (5)0.0028 (5)
C30.0348 (7)0.0366 (7)0.0339 (6)0.0053 (5)0.0000 (5)0.0066 (5)
C40.0347 (7)0.0368 (7)0.0355 (7)0.0039 (6)0.0057 (5)0.0076 (5)
C50.0309 (6)0.0253 (6)0.0410 (7)0.0036 (5)0.0009 (5)0.0024 (5)
C60.0374 (7)0.0445 (8)0.0322 (6)0.0055 (6)0.0027 (5)0.0004 (5)
C70.0403 (7)0.0408 (7)0.0318 (6)0.0072 (6)0.0057 (5)0.0020 (5)
Geometric parameters (Å, º) top
Co1—O1W2.084 (1)O3W—H3W20.852 (9)
Co1—O2W2.077 (1)O4W—H4W10.865 (9)
Co1—O3W2.081 (1)O4W—H4W20.855 (9)
O1—C11.236 (2)N1—C31.351 (2)
O2—C11.261 (2)N1—C71.352 (2)
O3—C51.274 (2)N1—C21.464 (2)
C3—C41.352 (2)C1—C21.522 (2)
C6—C71.357 (2)C2—H2A0.97
Co1—O1Wi2.084 (1)C2—H2B0.97
Co1—O2Wi2.077 (1)C3—H30.93
Co1—O3Wi2.081 (1)C4—C51.421 (2)
O1W—H1W10.845 (9)C4—H40.93
O1W—H1W20.852 (19)C5—C61.420 (2)
O2W—H2W10.850 (9)C6—H60.93
O2W—H2W20.849 (19)C7—H70.93
O3W—H3W10.859 (9)
O2W—Co1—O1W91.84 (5)O1—C1—O2127.2 (1)
O2W—Co1—O1Wi88.16 (5)O1—C1—C2119.3 (1)
O2W—Co1—O3W88.27 (4)O2—C1—C2113.5 (1)
O2W—Co1—O3Wi91.74 (4)O3—C5—C6122.6 (1)
O3W—Co1—O1W89.45 (4)O3—C5—C4122.4 (1)
O3W—Co1—O1Wi90.55 (4)N1—C2—H2A108.8
N1—C2—C1113.9 (1)N1—C2—H2B108.8
O1Wi—Co1—O1W180.00 (6)N1—C3—C4122.0 (1)
O2Wi—Co1—O1Wi91.84 (5)N1—C3—H3119.0
O2Wi—Co1—O1W88.16 (5)N1—C7—C6121.9 (1)
O2W—Co1—O2Wi180.00 (2)N1—C7—H7119.0
O2Wi—Co1—O3W91.73 (4)C1—C2—H2A108.8
O2Wi—Co1—O3Wi88.27 (4)C1—C2—H2B108.8
O3Wi—Co1—O1Wi89.45 (4)C3—N1—C2119.5 (1)
O3Wi—Co1—O1W90.55 (4)C3—N1—C7118.9 (1)
O3W—Co1—O3Wi180.00 (2)C3—C4—C5121.0 (1)
Co1—O1W—H1W1121 (1)C3—C4—H4119.5
Co1—O1W—H1W2122 (1)C4—C3—H3119.0
H1W1—O1W—H1W2109 (1)C5—C4—H4119.5
Co1—O2W—H2W1124 (1)C5—C6—H6119.6
Co1—O2W—H2W2122 (1)C6—C5—C4115.1 (1)
H2W1—O2W—H2W2109 (1)C6—C7—H7119.0
Co1—O3W—H3W1109 (1)C7—N1—C2121.6 (1)
Co1—O3W—H3W2112 (1)C7—C6—C5120.9 (1)
H3W1—O3W—H3W2107 (1)C7—C6—H6119.6
H4W1—O4W—H4W2106 (1)H2A—C2—H2B107.7
O1—C1—C2—N19.3 (2)C3—N1—C7—C63.1 (2)
O2—C1—C2—N1171.3 (1)C3—C4—C5—O3176.6 (1)
O3—C5—C6—C7176.7 (1)C3—C4—C5—C63.4 (2)
N1—C3—C4—C50.4 (2)C4—C5—C6—C73.3 (2)
C2—N1—C3—C4177.0 (1)C5—C6—C7—N10.2 (2)
C2—N1—C7—C6176.9 (1)C7—N1—C2—C1107.0 (1)
C3—N1—C2—C173.1 (2)C7—N1—C3—C43.0 (2)
Symmetry code: (i) x, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W2···O20.85 (2)1.99 (1)2.821 (2)164 (2)
O1W—H1W1···O4Wii0.85 (1)1.87 (1)2.709 (2)176 (2)
O2W—H2W1···O1iii0.85 (1)1.84 (1)2.684 (2)173 (2)
O2W—H2W2···O3iv0.85 (2)1.88 (1)2.725 (2)170 (2)
O3W—H3W1···O2v0.86 (1)2.06 (1)2.832 (2)150 (2)
O3W—H3W2···O2vi0.85 (1)1.84 (1)2.684 (1)173 (2)
O4W—H4W1···O3vii0.87 (1)1.95 (1)2.790 (2)162 (2)
O4W—H4W2···O3iv0.86 (1)2.17 (1)2.969 (2)155 (2)
Symmetry codes: (ii) x, y+1/2, z+1/2; (iii) x, y+3/2, z1/2; (iv) x+1, y+1, z+1; (v) x, y+1, z+1; (vi) x, y1/2, z+1/2; (vii) x+1, y1/2, z+1/2.
 

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