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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803028794/ng6006sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803028794/ng6006Isup2.hkl
Contains datablock I

CCDC reference: 231835

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](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

Computing details top

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 = 453.29Dx = 1.771 Mg m3
Monoclinic, P21/cMelting point: not measured K
Hall symbol: -P 2ybcMo Kα radiation, λ = 0.71073 Å
a = 13.195 (3) ÅCell parameters from 6525 reflections
b = 6.668 (1) Åθ = 3.1–27.5°
c = 9.666 (2) ŵ = 1.32 mm1
β = 92.14 (3)°T = 293 K
V = 849.9 (3) Å3Prism, pink
Z = 20.30 × 0.28 × 0.26 mm
Data collection top
Rigaku R-AXIS RAPID
diffractometer
1952 independent reflections
Radiation source: fine-focus sealed tube1829 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.018
Detector resolution: 10.000 pixels mm-1θmax = 27.5°, θmin = 3.1°
ω scansh = 1717
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 80
Tmin = 0.680, Tmax = 0.712l = 012
8159 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.025Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.069H 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 parametersΔρmax = 0.34 e Å3
6 restraintsΔρmin = 0.40 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.00000.00000.00000.0209 (1)
O10.08797 (8)0.1485 (2)0.14619 (1)0.0278 (2)
H1A0.122 (2)0.249 (2)0.117 (2)0.055 (6)*
H1B0.127 (1)0.071 (3)0.189 (2)0.040 (5)*
O20.02482 (9)0.2784 (2)0.0949 (1)0.0328 (2)
H2A0.003 (2)0.306 (4)0.176 (1)0.058 (7)*
H2B0.077 (1)0.351 (3)0.080 (2)0.050 (6)*
O30.12203 (8)0.0366 (2)0.1337 (1)0.0315 (2)
H3A0.168 (2)0.051 (3)0.141 (3)0.058 (7)*
H3B0.151 (2)0.149 (2)0.152 (2)0.041 (5)*
O40.26110 (8)0.7390 (2)0.1335 (1)0.0344 (2)
O50.20171 (9)0.5210 (2)0.0536 (1)0.0335 (3)
O60.19905 (8)0.4077 (2)0.18355 (1)0.0325 (2)
S10.25018 (2)0.53415 (5)0.08409 (4)0.0242 (1)
C10.4948 (1)0.1790 (2)0.1392 (2)0.0330 (3)
H1C0.50890.05840.18410.040*
C20.39612 (11)0.2590 (2)0.1394 (2)0.0294 (3)
H2C0.34550.19170.18510.035*
C30.3744 (1)0.4354 (2)0.0725 (1)0.0236 (3)
C40.4500 (1)0.5412 (2)0.0011 (1)0.0230 (3)
C50.4303 (1)0.7229 (2)0.0736 (2)0.0300 (3)
H5A0.36510.77610.07630.036*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0205 (2)0.0221 (2)0.0199 (1)0.00006 (9)0.00064 (1)0.00037 (9)
O10.0276 (5)0.0285 (5)0.0276 (5)0.0044 (4)0.0065 (4)0.0015 (4)
O20.0356 (6)0.0312 (6)0.0313 (5)0.0082 (5)0.0046 (4)0.0089 (4)
O30.0262 (5)0.0265 (5)0.0411 (6)0.0020 (4)0.0090 (4)0.0044 (4)
O40.0288 (5)0.0249 (5)0.0495 (6)0.0025 (4)0.0025 (5)0.0069 (5)
O50.0246 (5)0.0406 (6)0.0350 (6)0.0019 (4)0.0050 (4)0.0004 (5)
O60.0288 (5)0.0302 (5)0.0392 (6)0.0002 (4)0.0098 (4)0.0006 (5)
S10.0185 (2)0.0244 (2)0.0299 (2)0.0015 (1)0.0016 (1)0.0015 (1)
C10.0306 (7)0.0285 (7)0.0396 (8)0.0057 (6)0.0005 (6)0.0103 (6)
C20.0256 (7)0.0275 (7)0.0354 (7)0.0008 (5)0.0028 (5)0.0050 (6)
C30.0190 (6)0.0253 (6)0.0263 (6)0.0022 (5)0.0004 (5)0.0019 (5)
C40.0209 (6)0.0241 (6)0.0239 (6)0.0027 (5)0.0006 (5)0.0004 (5)
C50.0237 (6)0.0306 (7)0.0356 (7)0.0075 (5)0.0008 (5)0.0054 (6)
Geometric parameters (Å, º) top
Co1—O12.108 (1)S1—O51.458 (1)
Co1—O1i2.108 (1)S1—O61.463 (1)
Co1—O22.102 (1)S1—C31.774 (1)
Co1—O2i2.102 (1)C1—C5ii1.361 (2)
Co1—O3i2.042 (1)C1—C21.407 (2)
Co1—O32.042 (1)C1—H1C0.9300
O1—H1A0.85 (1)C2—C31.367 (2)
O1—H1B0.85 (1)C2—H2C0.9300
O2—H2A0.84 (1)C3—C41.432 (2)
O2—H2B0.85 (1)C4—C51.419 (2)
O3—H3A0.85 (1)C4—C4ii1.430 (3)
O3—H3B0.855 (9)C5—C1ii1.361 (2)
S1—O41.453 (1)C5—H5A0.9300
O1—Co1—O291.35 (5)H3A—O3—H3B106 (2)
O1—Co1—O387.74 (5)O4—S1—O5113.06 (7)
O2—Co1—O387.78 (5)O4—S1—O6111.63 (7)
O2i—Co1—O188.65 (5)O5—S1—O6111.61 (7)
O3i—Co1—O192.26 (5)O4—S1—C3106.81 (6)
O3i—Co1—O292.22 (5)O5—S1—C3107.16 (7)
O3i—Co1—O3180.00 (6)O6—S1—C3106.10 (7)
O3i—Co1—O2i87.78 (5)C5ii—C1—C2120.4 (1)
O3—Co1—O2i92.22 (5)C5ii—C1—H1C119.8
O2—Co1—O2i180.00 (6)C2—C1—H1C119.8
O3i—Co1—O1i87.74 (5)C3—C2—C1120.2 (1)
O3—Co1—O1i92.26 (5)C3—C2—H2C119.9
O2—Co1—O1i88.65 (5)C1—C2—H2C119.9
O2i—Co1—O1i91.35 (5)C2—C3—C4121.4 (1)
O1—Co1—O1i180.00 (6)C2—C3—S1117.9 (1)
Co1—O1—H1A116 (2)C4—C3—S1120.7 (1)
Co1—O1—H1B113 (2)C5—C4—C4ii119.1 (2)
H1A—O1—H1B109 (2)C5—C4—C3123.3 (1)
Co1—O2—H2A123 (2)C4ii—C4—C3117.6 (2)
Co1—O2—H2B125 (2)C1ii—C5—C4121.2 (1)
H2A—O2—H2B106 (2)C1ii—C5—H5A119.4
Co1—O3—H3A121 (2)C4—C5—H5A119.4
Co1—O3—H3B125 (1)
C5ii—C1—C2—C30.6 (2)O6—S1—C3—C4170.9 (1)
C1—C2—C3—C41.1 (2)C2—C3—C4—C5179.0 (1)
C1—C2—C3—S1176.9 (1)S1—C3—C4—C53.0 (2)
O4—S1—C3—C2126.4 (1)C2—C3—C4—C4ii1.7 (2)
O5—S1—C3—C2112.2 (1)S1—C3—C4—C4ii176.3 (1)
O6—S1—C3—C27.2 (1)C4ii—C4—C5—C1ii0.9 (3)
O4—S1—C3—C451.7 (1)C3—C4—C5—C1ii178.3 (2)
O5—S1—C3—C469.7 (1)
Symmetry codes: (i) x, y, z; (ii) x+1, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···O5iii0.85 (1)1.95 (1)2.795 (2)178 (2)
O1—H1B···O6iv0.85 (1)1.93 (1)2.760 (2)169 (2)
O2—H2A···O1iv0.84 (1)2.08 (1)2.905 (2)165 (2)
O2—H2B···O5i0.85 (1)2.01 (1)2.856 (2)178 (2)
O3—H3A···O4v0.85 (1)1.86 (1)2.703 (2)171 (2)
O3—H3B···O60.86 (1)1.86 (1)2.711 (2)173 (2)
Symmetry codes: (i) x, y, z; (iii) x, y+1, z; (iv) x, y1/2, z+1/2; (v) x, y1, z.
 

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