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The cation and anion of the title compound, [Co(H2O)6](C10H8O6), lie on different inversion sites. The CoII atom shows octahedral coordination. The cations and anions are linked by hydrogen bonds into a three-dimensional network structure.
Supporting information
CCDC reference: 238662
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- R factor = 0.044
- wR factor = 0.127
- Data-to-parameter ratio = 13.9
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.28
PLAT230_ALERT_2_C Hirshfeld Test Diff for C1 - C2 .. 5.49 su
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.81
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
5 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
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: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Hexaaquacobalt(II) benzene-1,4-dioxydiacetate
top
Crystal data top
[Co(H2O)6](C10H8O6) | Z = 1 |
Mr = 391.19 | F(000) = 203 |
Triclinic, P1 | Dx = 1.709 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 5.568 (2) Å | Cell parameters from 1613 reflections |
b = 6.366 (2) Å | θ = 3.6–27.4° |
c = 11.620 (3) Å | µ = 1.19 mm−1 |
α = 102.21 (2)° | T = 293 K |
β = 95.59 (2)° | Prism, pink |
γ = 106.68 (1)° | 0.36 × 0.28 × 0.18 mm |
V = 380.1 (2) Å3 | |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 1722 independent reflections |
Radiation source: fine-focus sealed tube | 1625 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.018 |
Detector resolution: 10 pixels mm-1 | θmax = 27.5°, θmin = 3.5° |
ω scan | h = −7→7 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −7→8 |
Tmin = 0.674, Tmax = 0.814 | l = −14→15 |
3456 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)] = 0.044 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.127 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.08 | w = 1/[σ2(Fo2) + (0.0883P)2 + 0.2735P] where P = (Fo2 + 2Fc2)/3 |
1722 reflections | (Δ/σ)max = 0.001 |
124 parameters | Δρmax = 1.28 e Å−3 |
9 restraints | Δρmin = −0.39 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Co1 | 0.5000 | 0.5000 | 0.5000 | 0.0233 (2) | |
O1 | 1.2112 (5) | 0.5636 (4) | 0.2056 (2) | 0.0409 (5) | |
O2 | 1.1317 (4) | 0.8450 (4) | 0.3297 (2) | 0.0336 (4) | |
O3 | 0.8301 (4) | 0.9053 (4) | 0.1617 (2) | 0.0353 (5) | |
O1w | 0.6341 (4) | 0.6335 (5) | 0.3626 (2) | 0.0440 (6) | |
O2w | 0.6833 (4) | 0.2544 (4) | 0.4682 (2) | 0.0360 (5) | |
O3w | 0.1644 (4) | 0.2909 (3) | 0.3742 (2) | 0.0327 (4) | |
C1 | 1.1092 (5) | 0.7150 (4) | 0.2278 (2) | 0.0259 (5) | |
C2 | 0.9384 (5) | 0.7329 (4) | 0.1219 (2) | 0.0271 (5) | |
C3 | 0.6664 (5) | 0.9457 (4) | 0.0778 (2) | 0.0255 (5) | |
C4 | 0.6025 (5) | 0.8292 (5) | −0.0428 (2) | 0.0292 (5) | |
C5 | 0.4353 (5) | 0.8847 (5) | −0.1199 (2) | 0.0293 (5) | |
H4 | 0.6709 | 0.7152 | −0.0717 | 0.035* | |
H5 | 0.3922 | 0.8069 | −0.2001 | 0.035* | |
H2A | 0.8049 | 0.5895 | 0.0883 | 0.033* | |
H2B | 1.0372 | 0.7688 | 0.0603 | 0.033* | |
H1w1 | 0.776 (4) | 0.728 (6) | 0.361 (3) | 0.053* | |
H1w2 | 0.523 (5) | 0.630 (7) | 0.307 (3) | 0.053* | |
H2w1 | 0.817 (4) | 0.282 (7) | 0.437 (3) | 0.043* | |
H2w2 | 0.712 (6) | 0.211 (6) | 0.531 (2) | 0.043* | |
H3w1 | 0.153 (7) | 0.152 (2) | 0.354 (3) | 0.039* | |
H3w2 | 0.165 (7) | 0.345 (5) | 0.314 (2) | 0.039* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.0229 (3) | 0.0267 (3) | 0.0230 (3) | 0.0111 (2) | 0.0011 (2) | 0.0084 (2) |
O1 | 0.053 (1) | 0.046 (1) | 0.034 (1) | 0.035 (1) | −0.001 (1) | 0.0081 (9) |
O2 | 0.041 (1) | 0.041 (1) | 0.0251 (9) | 0.0236 (9) | −0.0005 (8) | 0.0087 (8) |
O3 | 0.046 (1) | 0.042 (1) | 0.0247 (9) | 0.030 (1) | −0.0065 (8) | 0.0039 (8) |
O1w | 0.029 (1) | 0.070 (2) | 0.041 (1) | 0.013 (1) | 0.0050 (9) | 0.035 (1) |
O2w | 0.044 (1) | 0.042 (1) | 0.032 (1) | 0.027 (1) | 0.0054 (9) | 0.0117 (9) |
O3w | 0.037 (1) | 0.029 (1) | 0.031 (1) | 0.0105 (8) | −0.0008 (8) | 0.0070 (8) |
C1 | 0.024 (1) | 0.028 (1) | 0.029 (1) | 0.0110 (9) | 0.001 (1) | 0.012 (1) |
C2 | 0.032 (1) | 0.028 (1) | 0.025 (1) | 0.015 (1) | −0.009 (1) | 0.007 (1) |
C3 | 0.026 (1) | 0.028 (1) | 0.026 (1) | 0.013 (1) | −0.0016 (9) | 0.0094 (9) |
C4 | 0.035 (1) | 0.030 (1) | 0.027 (1) | 0.020 (1) | −0.000 (1) | 0.004 (1) |
C5 | 0.036 (1) | 0.032 (1) | 0.021 (1) | 0.017 (1) | −0.003 (1) | 0.0019 (9) |
Geometric parameters (Å, º) top
Co1—O1w | 2.067 (2) | O2w—H2w2 | 0.85 (3) |
Co1—O2w | 2.090 (2) | O3w—H3w1 | 0.84 (3) |
Co1—O3w | 2.149 (2) | O3w—H3w2 | 0.84 (3) |
Co1—O1wi | 2.067 (2) | C1—C2 | 1.525 (3) |
Co1—O2wi | 2.090 (2) | C2—H2a | 0.9700 |
Co1—O3wi | 2.149 (2) | C2—H2b | 0.9700 |
O1—C1 | 1.247 (3) | C3—C4 | 1.397 (4) |
O2—C1 | 1.265 (3) | C3—C5ii | 1.381 (4) |
O3—C2 | 1.415 (3) | C4—C5 | 1.398 (4) |
O3—C3 | 1.384 (3) | C4—H4 | 0.9300 |
O1w—H1w1 | 0.85 (3) | C5—C3ii | 1.381 (4) |
O1w—H1w2 | 0.84 (3) | C5—H5 | 0.9300 |
O2w—H2w1 | 0.85 (3) | | |
| | | |
O1w—Co1—O1wi | 180 | O3—C2—H2B | 109.9 |
O1w—Co1—O2w | 92.2 (1) | O1wi—Co1—O2wi | 92.2 (1) |
O1w—Co1—O2wi | 87.8 (1) | O1w—Co1—O2wi | 87.8 (1) |
O1w—Co1—O3w | 87.7 (1) | O1wi—Co1—O3wi | 87.69 (9) |
O1w—Co1—O3wi | 92.3 (1) | O1w—Co1—O3wi | 92.31 (9) |
O2w—Co1—O2wi | 180 | O2wi—Co1—O3wi | 93.12 (9) |
O2w—Co1—O3w | 93.1 (1) | O2w—Co1—O3wi | 86.88 (9) |
O2w—Co1—O3wi | 86.9 (1) | C1—C2—H2A | 109.9 |
O3w—Co1—O3wi | 180 | C1—C2—H2B | 109.9 |
O3—C2—C1 | 108.8 (2) | C3—C4—C5 | 119.7 (2) |
C3—O3—C2 | 117.3 (2) | C3—C4—H4 | 120.1 |
Co1—O1w—H1w1 | 130 (2) | C3ii—C5—C4 | 120.4 (2) |
Co1—O1w—H1w2 | 116 (3) | C3ii—C5—H5 | 119.8 |
Co1—O2w—H2w1 | 119 (3) | C4—C5—H5 | 119.8 |
Co1—O2w—H2w2 | 111 (2) | C5ii—C3—O3 | 115.6 (2) |
Co1—O3w—H3w1 | 114 (3) | C5ii—C3—C4 | 119.8 (2) |
Co1—O3w—H3w2 | 107 (3) | C5—C4—H4 | 120.1 |
O1—C1—O2 | 125.1 (2) | H2a—C2—H2b | 108.3 |
O1—C1—C2 | 115.4 (2) | H1w1—O1w—H1w2 | 110 (2) |
O2—C1—C2 | 119.5 (2) | H2w1—O2w—H2w2 | 109 (2) |
O3—C3—C4 | 124.6 (2) | H3w1—O3w—H3w2 | 110 (2) |
O3—C2—H2A | 109.9 | | |
| | | |
O1—C1—C2—O3 | 177.9 (2) | C2—O3—C3—C5ii | −180.0 (2) |
O2—C1—C2—O3 | 0.1 (3) | C3—O3—C2—C1 | −179.5 (2) |
O3—C3—C4—C5 | −179.8 (3) | C3—C4—C5—C3ii | 0.2 (5) |
C2—O3—C3—C4 | −0.4 (4) | C5ii—C3—C4—C5 | −0.2 (5) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+2, −z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1w—H1w1···O2 | 0.85 (3) | 2.00 (3) | 2.814 (3) | 159 (4) |
O1w—H1w2···O1iii | 0.84 (3) | 1.88 (3) | 2.700 (3) | 163 (3) |
O2w—H2w1···O3wiv | 0.85 (3) | 2.12 (3) | 2.957 (3) | 168 (3) |
O2w—H2w2···O2v | 0.85 (3) | 1.91 (3) | 2.740 (3) | 165 (3) |
O3w—H3w1···O2vi | 0.84 (3) | 1.88 (3) | 2.724 (3) | 172 (3) |
O3w—H3w2···O1iii | 0.84 (3) | 2.05 (3) | 2.863 (3) | 163 (3) |
Symmetry codes: (iii) x−1, y, z; (iv) x+1, y, z; (v) −x+2, −y+1, −z+1; (vi) x−1, y−1, z. |
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