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metal-organic compounds
In the title compound, [Co(C9H6O5)(H2O)3], the CoII atom is coordinated by three O atoms from the 2-carboxylatophenoxyacetate ligand in meridional sites, forming chelate rings. The other three coordination sites of the octahedron are occupied by the water molecules.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805012961/ob6510sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805012961/ob6510Isup2.hkl |
CCDC reference: 274600
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.003 Å
- R factor = 0.028
- wR factor = 0.078
- Data-to-parameter ratio = 13.6
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 2 ALERT type 4 Improvement, methodology, query or suggestion
Computing details top
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; 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.
Triaqua(2-carboxylatophenoxyactetato)cobalt(II) top
Crystal data top
[Co(C9H6O5)(H2O)3] | F(000) = 628 |
Mr = 307.12 | Dx = 1.744 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 934 reflections |
a = 8.762 (1) Å | θ = 3.2–27.0° |
b = 6.7707 (8) Å | µ = 1.50 mm−1 |
c = 19.841 (2) Å | T = 295 K |
β = 96.515 (2)° | Block, dark purple |
V = 1169.5 (2) Å3 | 0.36 × 0.25 × 0.21 mm |
Z = 4 |
Data collection top
Bruker SMART 1K area-detector diffractometer | 2549 independent reflections |
Radiation source: medium-focus sealed tube | 2132 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.021 |
φ and ω scans | θmax = 27.0°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −9→11 |
Tmin = 0.615, Tmax = 0.744 | k = −8→7 |
6758 measured reflections | l = −25→22 |
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)] = 0.028 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.078 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0461P)2 + 0.1445P] where P = (Fo2 + 2Fc2)/3 |
2549 reflections | (Δ/σ)max = 0.001 |
187 parameters | Δρmax = 0.34 e Å−3 |
9 restraints | Δρmin = −0.20 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Co1 | 0.73884 (3) | 0.60702 (4) | 0.70039 (1) | 0.0262 (1) | |
O1 | 0.4853 (2) | 1.0741 (2) | 0.6201 (1) | 0.0393 (4) | |
O2 | 0.6033 (2) | 0.8508 (2) | 0.6891 (1) | 0.0381 (4) | |
O3 | 0.6994 (2) | 0.6452 (2) | 0.5895 (1) | 0.0311 (3) | |
O4 | 0.8605 (2) | 0.3735 (2) | 0.6775 (1) | 0.0409 (4) | |
O5 | 0.9543 (2) | 0.1180 (2) | 0.6288 (1) | 0.0392 (4) | |
O1w | 0.9369 (2) | 0.7831 (2) | 0.7069 (1) | 0.0421 (4) | |
O2w | 0.7601 (2) | 0.5956 (3) | 0.8040 (1) | 0.0403 (4) | |
O3w | 0.5409 (2) | 0.4289 (2) | 0.6973 (1) | 0.0405 (4) | |
C1 | 0.5630 (2) | 0.9216 (3) | 0.6317 (1) | 0.0295 (4) | |
C2 | 0.6106 (2) | 0.8179 (3) | 0.5695 (1) | 0.0319 (4) | |
C3 | 0.7462 (2) | 0.5282 (3) | 0.5380 (1) | 0.0258 (4) | |
C4 | 0.7105 (3) | 0.5811 (3) | 0.4706 (1) | 0.0372 (5) | |
C5 | 0.7591 (3) | 0.4665 (4) | 0.4193 (1) | 0.0442 (6) | |
C6 | 0.8419 (3) | 0.2977 (4) | 0.4345 (1) | 0.0472 (6) | |
C7 | 0.8755 (2) | 0.2443 (3) | 0.5016 (1) | 0.0396 (5) | |
C8 | 0.8306 (2) | 0.3559 (3) | 0.5551 (1) | 0.0274 (4) | |
C9 | 0.8836 (2) | 0.2790 (3) | 0.6250 (1) | 0.0285 (4) | |
H1w1 | 0.930 (3) | 0.894 (2) | 0.687 (1) | 0.054 (8)* | |
H1w2 | 0.992 (3) | 0.798 (4) | 0.744 (1) | 0.071 (9)* | |
H2w1 | 0.845 (1) | 0.613 (3) | 0.827 (1) | 0.037 (6)* | |
H2w2 | 0.689 (2) | 0.581 (4) | 0.829 (1) | 0.052 (8)* | |
H3w1 | 0.508 (3) | 0.415 (3) | 0.736 (1) | 0.063 (9)* | |
H3w2 | 0.533 (3) | 0.320 (2) | 0.677 (1) | 0.054 (8)* | |
H2a | 0.5199 | 0.7804 | 0.5396 | 0.038* | |
H2b | 0.6710 | 0.9071 | 0.5449 | 0.038* | |
H4 | 0.6534 | 0.6948 | 0.4597 | 0.045* | |
H5 | 0.7353 | 0.5045 | 0.3743 | 0.053* | |
H6 | 0.8748 | 0.2204 | 0.4002 | 0.057* | |
H7 | 0.9307 | 0.1287 | 0.5117 | 0.048* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.02869 (16) | 0.02393 (15) | 0.02577 (16) | 0.00309 (10) | 0.00285 (10) | 0.00043 (10) |
O1 | 0.048 (1) | 0.030 (1) | 0.041 (1) | 0.016 (1) | 0.009 (1) | 0.002 (1) |
O2 | 0.051 (1) | 0.034 (1) | 0.030 (1) | 0.016 (1) | 0.008 (1) | 0.001 (1) |
O3 | 0.041 (1) | 0.027 (1) | 0.025 (1) | 0.014 (1) | 0.003 (1) | 0.001 (1) |
O4 | 0.055 (1) | 0.037 (1) | 0.030 (1) | 0.019 (1) | −0.001 (1) | −0.001 (1) |
O5 | 0.048 (1) | 0.029 (1) | 0.040 (1) | 0.017 (1) | 0.002 (1) | 0.003 (1) |
O1w | 0.043 (1) | 0.045 (1) | 0.036 (1) | −0.016 (1) | −0.005 (1) | 0.010 (1) |
O2w | 0.031 (1) | 0.063 (1) | 0.027 (1) | −0.003 (1) | 0.002 (1) | 0.003 (1) |
O3w | 0.044 (1) | 0.040 (1) | 0.038 (1) | −0.013 (1) | 0.009 (1) | −0.006 (1) |
C1 | 0.031 (1) | 0.024 (1) | 0.034 (1) | 0.002 (1) | 0.006 (1) | 0.000 (1) |
C2 | 0.040 (1) | 0.026 (1) | 0.030 (1) | 0.012 (1) | 0.005 (1) | 0.002 (1) |
C3 | 0.027 (1) | 0.024 (1) | 0.027 (1) | 0.003 (1) | 0.005 (1) | −0.003 (1) |
C4 | 0.044 (1) | 0.036 (1) | 0.030 (1) | 0.013 (1) | 0.002 (1) | 0.003 (1) |
C5 | 0.055 (1) | 0.052 (1) | 0.025 (1) | 0.011 (1) | 0.005 (1) | −0.001 (1) |
C6 | 0.060 (1) | 0.048 (1) | 0.034 (1) | 0.014 (1) | 0.011 (1) | −0.011 (1) |
C7 | 0.045 (1) | 0.035 (1) | 0.039 (1) | 0.014 (1) | 0.005 (1) | −0.005 (1) |
C8 | 0.026 (1) | 0.025 (1) | 0.030 (1) | 0.002 (1) | 0.002 (1) | −0.001 (1) |
C9 | 0.026 (1) | 0.025 (1) | 0.034 (1) | 0.003 (1) | 0.001 (1) | 0.000 (1) |
Geometric parameters (Å, º) top
Co1—O2 | 2.031 (1) | O3w—H3w1 | 0.85 (1) |
Co1—O3 | 2.203 (1) | O3w—H3w2 | 0.84 (1) |
Co1—O4 | 1.989 (1) | C1—C2 | 1.520 (3) |
Co1—O1w | 2.097 (2) | C3—C4 | 1.385 (3) |
Co1—O2w | 2.044 (1) | C3—C8 | 1.403 (3) |
Co1—O3w | 2.108 (2) | C4—C5 | 1.385 (3) |
O1—C1 | 1.244 (2) | C5—C6 | 1.369 (3) |
O2—C1 | 1.249 (2) | C6—C7 | 1.379 (3) |
O3—C3 | 1.392 (2) | C7—C8 | 1.395 (3) |
O3—C2 | 1.436 (2) | C8—C9 | 1.504 (3) |
O4—C9 | 1.259 (2) | C2—H2a | 0.97 |
O5—C9 | 1.252 (2) | C2—H2b | 0.97 |
O1w—H1w1 | 0.85 (1) | C4—H4 | 0.93 |
O1w—H1w2 | 0.85 (1) | C5—H5 | 0.93 |
O2w—H2w1 | 0.84 (1) | C6—H6 | 0.93 |
O2w—H2w2 | 0.84 (1) | C7—H7 | 0.93 |
O2—Co1—O3 | 76.77 (5) | C6—C7—C8 | 123.0 (2) |
O2—Co1—O4 | 160.59 (6) | C7—C8—C3 | 116.9 (2) |
O2—Co1—O1w | 90.82 (7) | C7—C8—C9 | 115.4 (2) |
O2—Co1—O2w | 97.28 (6) | C3—C8—C9 | 127.6 (2) |
O2—Co1—O3w | 89.57 (7) | O5—C9—O4 | 121.1 (2) |
O3—Co1—O4 | 83.83 (5) | O5—C9—C8 | 117.2 (2) |
O3—Co1—O1w | 91.69 (6) | O4—C9—C8 | 121.7 (2) |
O3—Co1—O2w | 174.04 (6) | Co1—O1w—H1w1 | 117 (2) |
O3—Co1—O3w | 90.14 (6) | Co1—O1w—H1w2 | 121 (2) |
O4—Co1—O1w | 90.28 (7) | H1w1—O1w—H1w2 | 108 (2) |
O4—Co1—O2w | 102.11 (6) | Co1—O2w—H2w1 | 121 (1) |
O4—Co1—O3w | 89.96 (7) | Co1—O2w—H2w2 | 127 (1) |
O1w—Co1—O2w | 88.81 (6) | H2w1—O2w—H2w2 | 112 (2) |
O1w—Co1—O3w | 178.16 (6) | Co1—O3w—H3w1 | 114 (2) |
O2w—Co1—O3w | 89.35 (6) | Co1—O3w—H3w2 | 122 (2) |
C1—O2—Co1 | 120.9 (1) | H3w1—O3w—H3w2 | 109 (2) |
C3—O3—C2 | 117.1 (1) | O3—C2—H2a | 109.7 |
C3—O3—Co1 | 129.9 (1) | C1—C2—H2a | 109.7 |
C2—O3—Co1 | 113.0 (1) | O3—C2—H2b | 109.7 |
C9—O4—Co1 | 137.3 (1) | C1—C2—H2b | 109.7 |
O1—C1—O2 | 125.5 (2) | H2a—C2—H2b | 108.2 |
O1—C1—C2 | 115.3 (2) | C3—C4—H4 | 119.7 |
O2—C1—C2 | 119.3 (2) | C5—C4—H4 | 119.7 |
O3—C2—C1 | 109.9 (2) | C6—C5—H5 | 119.8 |
C4—C3—O3 | 120.6 (2) | C4—C5—H5 | 119.8 |
C4—C3—C8 | 120.3 (2) | C5—C6—H6 | 120.6 |
O3—C3—C8 | 119.1 (2) | C7—C6—H6 | 120.6 |
C3—C4—C5 | 120.7 (2) | C6—C7—H7 | 118.5 |
C6—C5—C4 | 120.3 (2) | C8—C7—H7 | 118.5 |
C5—C6—C7 | 118.8 (2) | ||
O4—Co1—O2—C1 | −4.7 (3) | O2—C1—C2—O3 | 0.0 (3) |
O2w—Co1—O2—C1 | 177.4 (2) | C2—O3—C3—C4 | 1.5 (3) |
O1w—Co1—O2—C1 | 88.4 (2) | Co1—O3—C3—C4 | −179.1 (1) |
O3w—Co1—O2—C1 | −93.4 (2) | C2—O3—C3—C8 | −178.8 (2) |
O3—Co1—O2—C1 | −3.1 (2) | Co1—O3—C3—C8 | 0.7 (3) |
O4—Co1—O3—C3 | 2.9 (2) | O3—C3—C4—C5 | 179.0 (2) |
O2—Co1—O3—C3 | −176.6 (2) | C8—C3—C4—C5 | −0.8 (3) |
O1w—Co1—O3—C3 | 93.0 (2) | C3—C4—C5—C6 | 0.7 (4) |
O3w—Co1—O3—C3 | −87.1 (2) | C4—C5—C6—C7 | 0.1 (4) |
O4—Co1—O3—C2 | −177.7 (1) | C5—C6—C7—C8 | −0.8 (4) |
O2—Co1—O3—C2 | 2.9 (1) | C6—C7—C8—C3 | 0.7 (3) |
O1w—Co1—O3—C2 | −87.6 (1) | C6—C7—C8—C9 | −177.5 (2) |
O3w—Co1—O3—C2 | 92.4 (1) | C4—C3—C8—C7 | 0.1 (3) |
O2—Co1—O4—C9 | −7.5 (4) | O3—C3—C8—C7 | −179.6 (2) |
O2w—Co1—O4—C9 | 170.4 (2) | C4—C3—C8—C9 | 178.0 (2) |
O1w—Co1—O4—C9 | −100.8 (2) | O3—C3—C8—C9 | −1.7 (3) |
O3w—Co1—O4—C9 | 81.1 (2) | Co1—O4—C9—O5 | −170.6 (2) |
O3—Co1—O4—C9 | −9.1 (2) | Co1—O4—C9—C8 | 10.6 (3) |
Co1—O2—C1—O1 | −177.1 (2) | C7—C8—C9—O5 | −4.1 (3) |
Co1—O2—C1—C2 | 2.7 (3) | C3—C8—C9—O5 | 178.0 (2) |
C3—O3—C2—C1 | 177.2 (2) | C7—C8—C9—O4 | 174.7 (2) |
Co1—O3—C2—C1 | −2.4 (2) | C3—C8—C9—O4 | −3.2 (3) |
O1—C1—C2—O3 | 179.9 (2) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1w—H1w1···O5i | 0.85 (1) | 1.93 (1) | 2.760 (2) | 166 (3) |
O1w—H1w2···O4ii | 0.85 (1) | 1.97 (1) | 2.804 (2) | 169 (2) |
O2w—H2w2···O1iii | 0.84 (1) | 1.93 (1) | 2.766 (2) | 173 (2) |
O2w—H2w1···O5ii | 0.84 (1) | 1.87 (1) | 2.703 (2) | 171 (2) |
O3w—H3w1···O2iii | 0.85 (1) | 1.92 (1) | 2.757 (2) | 167 (3) |
O3w—H3w2···O1iv | 0.84 (1) | 2.03 (1) | 2.861 (2) | 172 (2) |
Symmetry codes: (i) x, y+1, z; (ii) −x+2, y+1/2, −z+3/2; (iii) −x+1, y−1/2, −z+3/2; (iv) x, y−1, z. |
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