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The title compound, [Co(H2O)6][C10H6(SO3)2], is made up of [Co(H2O)6]2+ cations and 1,5-naphthalenedisulfonate [C10H6(SO3)2]2- anions. The Co atom, which lies on a centre of symmetry, is coordinated by six water molecules to form a distorted octahedron. The anion also lies on a centre of symmetry. A three-dimensional supramolecular framework is formed via hydrogen bonds between the anions and cations.
Supporting information
CCDC reference: 231835
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.002 Å
- R factor = 0.024
- wR factor = 0.069
- Data-to-parameter ratio = 14.0
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
1 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
0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Molecular Structure Corporation & Rigaku, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.
Hexaaquacobalt(II) 1,5-naphthalenedisulfonate
top
Crystal data top
[Co(H2O)6](C10H6S2O6) | F(000) = 466 |
Mr = 453.29 | Dx = 1.771 Mg m−3 |
Monoclinic, P21/c | Melting point: not measured K |
Hall symbol: -P 2ybc | Mo Kα radiation, λ = 0.71073 Å |
a = 13.195 (3) Å | Cell parameters from 6525 reflections |
b = 6.668 (1) Å | θ = 3.1–27.5° |
c = 9.666 (2) Å | µ = 1.32 mm−1 |
β = 92.14 (3)° | T = 293 K |
V = 849.9 (3) Å3 | Prism, pink |
Z = 2 | 0.30 × 0.28 × 0.26 mm |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 1952 independent reflections |
Radiation source: fine-focus sealed tube | 1829 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.018 |
Detector resolution: 10.000 pixels mm-1 | θmax = 27.5°, θmin = 3.1° |
ω scans | h = −17→17 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −8→0 |
Tmin = 0.680, Tmax = 0.712 | l = 0→12 |
8159 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)] = 0.025 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.069 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0443P)2 + 0.2109P] where P = (Fo2 + 2Fc2)/3 |
1952 reflections | (Δ/σ)max = 0.001 |
139 parameters | Δρmax = 0.34 e Å−3 |
6 restraints | Δρmin = −0.40 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 | 0.0000 | 0.0209 (1) | |
O1 | −0.08797 (8) | 0.1485 (2) | 0.14619 (1) | 0.0278 (2) | |
H1A | −0.122 (2) | 0.249 (2) | 0.117 (2) | 0.055 (6)* | |
H1B | −0.127 (1) | 0.071 (3) | 0.189 (2) | 0.040 (5)* | |
O2 | −0.02482 (9) | −0.2784 (2) | 0.0949 (1) | 0.0328 (2) | |
H2A | −0.003 (2) | −0.306 (4) | 0.176 (1) | 0.058 (7)* | |
H2B | −0.077 (1) | −0.351 (3) | 0.080 (2) | 0.050 (6)* | |
O3 | 0.12203 (8) | 0.0366 (2) | 0.1337 (1) | 0.0315 (2) | |
H3A | 0.168 (2) | −0.051 (3) | 0.141 (3) | 0.058 (7)* | |
H3B | 0.151 (2) | 0.149 (2) | 0.152 (2) | 0.041 (5)* | |
O4 | 0.26110 (8) | 0.7390 (2) | 0.1335 (1) | 0.0344 (2) | |
O5 | 0.20171 (9) | 0.5210 (2) | −0.0536 (1) | 0.0335 (3) | |
O6 | 0.19905 (8) | 0.4077 (2) | 0.18355 (1) | 0.0325 (2) | |
S1 | 0.25018 (2) | 0.53415 (5) | 0.08409 (4) | 0.0242 (1) | |
C1 | 0.4948 (1) | 0.1790 (2) | 0.1392 (2) | 0.0330 (3) | |
H1C | 0.5089 | 0.0584 | 0.1841 | 0.040* | |
C2 | 0.39612 (11) | 0.2590 (2) | 0.1394 (2) | 0.0294 (3) | |
H2C | 0.3455 | 0.1917 | 0.1851 | 0.035* | |
C3 | 0.3744 (1) | 0.4354 (2) | 0.0725 (1) | 0.0236 (3) | |
C4 | 0.4500 (1) | 0.5412 (2) | −0.0011 (1) | 0.0230 (3) | |
C5 | 0.4303 (1) | 0.7229 (2) | −0.0736 (2) | 0.0300 (3) | |
H5A | 0.3651 | 0.7761 | −0.0763 | 0.036* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.0205 (2) | 0.0221 (2) | 0.0199 (1) | 0.00006 (9) | 0.00064 (1) | −0.00037 (9) |
O1 | 0.0276 (5) | 0.0285 (5) | 0.0276 (5) | 0.0044 (4) | 0.0065 (4) | 0.0015 (4) |
O2 | 0.0356 (6) | 0.0312 (6) | 0.0313 (5) | −0.0082 (5) | −0.0046 (4) | 0.0089 (4) |
O3 | 0.0262 (5) | 0.0265 (5) | 0.0411 (6) | 0.0020 (4) | −0.0090 (4) | −0.0044 (4) |
O4 | 0.0288 (5) | 0.0249 (5) | 0.0495 (6) | 0.0025 (4) | 0.0025 (5) | −0.0069 (5) |
O5 | 0.0246 (5) | 0.0406 (6) | 0.0350 (6) | 0.0019 (4) | −0.0050 (4) | 0.0004 (5) |
O6 | 0.0288 (5) | 0.0302 (5) | 0.0392 (6) | 0.0002 (4) | 0.0098 (4) | 0.0006 (5) |
S1 | 0.0185 (2) | 0.0244 (2) | 0.0299 (2) | 0.0015 (1) | 0.0016 (1) | −0.0015 (1) |
C1 | 0.0306 (7) | 0.0285 (7) | 0.0396 (8) | 0.0057 (6) | −0.0005 (6) | 0.0103 (6) |
C2 | 0.0256 (7) | 0.0275 (7) | 0.0354 (7) | −0.0008 (5) | 0.0028 (5) | 0.0050 (6) |
C3 | 0.0190 (6) | 0.0253 (6) | 0.0263 (6) | 0.0022 (5) | −0.0004 (5) | −0.0019 (5) |
C4 | 0.0209 (6) | 0.0241 (6) | 0.0239 (6) | 0.0027 (5) | −0.0006 (5) | −0.0004 (5) |
C5 | 0.0237 (6) | 0.0306 (7) | 0.0356 (7) | 0.0075 (5) | 0.0008 (5) | 0.0054 (6) |
Geometric parameters (Å, º) top
Co1—O1 | 2.108 (1) | S1—O5 | 1.458 (1) |
Co1—O1i | 2.108 (1) | S1—O6 | 1.463 (1) |
Co1—O2 | 2.102 (1) | S1—C3 | 1.774 (1) |
Co1—O2i | 2.102 (1) | C1—C5ii | 1.361 (2) |
Co1—O3i | 2.042 (1) | C1—C2 | 1.407 (2) |
Co1—O3 | 2.042 (1) | C1—H1C | 0.9300 |
O1—H1A | 0.85 (1) | C2—C3 | 1.367 (2) |
O1—H1B | 0.85 (1) | C2—H2C | 0.9300 |
O2—H2A | 0.84 (1) | C3—C4 | 1.432 (2) |
O2—H2B | 0.85 (1) | C4—C5 | 1.419 (2) |
O3—H3A | 0.85 (1) | C4—C4ii | 1.430 (3) |
O3—H3B | 0.855 (9) | C5—C1ii | 1.361 (2) |
S1—O4 | 1.453 (1) | C5—H5A | 0.9300 |
| | | |
O1—Co1—O2 | 91.35 (5) | H3A—O3—H3B | 106 (2) |
O1—Co1—O3 | 87.74 (5) | O4—S1—O5 | 113.06 (7) |
O2—Co1—O3 | 87.78 (5) | O4—S1—O6 | 111.63 (7) |
O2i—Co1—O1 | 88.65 (5) | O5—S1—O6 | 111.61 (7) |
O3i—Co1—O1 | 92.26 (5) | O4—S1—C3 | 106.81 (6) |
O3i—Co1—O2 | 92.22 (5) | O5—S1—C3 | 107.16 (7) |
O3i—Co1—O3 | 180.00 (6) | O6—S1—C3 | 106.10 (7) |
O3i—Co1—O2i | 87.78 (5) | C5ii—C1—C2 | 120.4 (1) |
O3—Co1—O2i | 92.22 (5) | C5ii—C1—H1C | 119.8 |
O2—Co1—O2i | 180.00 (6) | C2—C1—H1C | 119.8 |
O3i—Co1—O1i | 87.74 (5) | C3—C2—C1 | 120.2 (1) |
O3—Co1—O1i | 92.26 (5) | C3—C2—H2C | 119.9 |
O2—Co1—O1i | 88.65 (5) | C1—C2—H2C | 119.9 |
O2i—Co1—O1i | 91.35 (5) | C2—C3—C4 | 121.4 (1) |
O1—Co1—O1i | 180.00 (6) | C2—C3—S1 | 117.9 (1) |
Co1—O1—H1A | 116 (2) | C4—C3—S1 | 120.7 (1) |
Co1—O1—H1B | 113 (2) | C5—C4—C4ii | 119.1 (2) |
H1A—O1—H1B | 109 (2) | C5—C4—C3 | 123.3 (1) |
Co1—O2—H2A | 123 (2) | C4ii—C4—C3 | 117.6 (2) |
Co1—O2—H2B | 125 (2) | C1ii—C5—C4 | 121.2 (1) |
H2A—O2—H2B | 106 (2) | C1ii—C5—H5A | 119.4 |
Co1—O3—H3A | 121 (2) | C4—C5—H5A | 119.4 |
Co1—O3—H3B | 125 (1) | | |
| | | |
C5ii—C1—C2—C3 | 0.6 (2) | O6—S1—C3—C4 | −170.9 (1) |
C1—C2—C3—C4 | 1.1 (2) | C2—C3—C4—C5 | 179.0 (1) |
C1—C2—C3—S1 | −176.9 (1) | S1—C3—C4—C5 | −3.0 (2) |
O4—S1—C3—C2 | 126.4 (1) | C2—C3—C4—C4ii | −1.7 (2) |
O5—S1—C3—C2 | −112.2 (1) | S1—C3—C4—C4ii | 176.3 (1) |
O6—S1—C3—C2 | 7.2 (1) | C4ii—C4—C5—C1ii | −0.9 (3) |
O4—S1—C3—C4 | −51.7 (1) | C3—C4—C5—C1ii | 178.3 (2) |
O5—S1—C3—C4 | 69.7 (1) | | |
Symmetry codes: (i) −x, −y, −z; (ii) −x+1, −y+1, −z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1A···O5iii | 0.85 (1) | 1.95 (1) | 2.795 (2) | 178 (2) |
O1—H1B···O6iv | 0.85 (1) | 1.93 (1) | 2.760 (2) | 169 (2) |
O2—H2A···O1iv | 0.84 (1) | 2.08 (1) | 2.905 (2) | 165 (2) |
O2—H2B···O5i | 0.85 (1) | 2.01 (1) | 2.856 (2) | 178 (2) |
O3—H3A···O4v | 0.85 (1) | 1.86 (1) | 2.703 (2) | 171 (2) |
O3—H3B···O6 | 0.86 (1) | 1.86 (1) | 2.711 (2) | 173 (2) |
Symmetry codes: (i) −x, −y, −z; (iii) −x, −y+1, −z; (iv) −x, y−1/2, −z+1/2; (v) x, y−1, z. |
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