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The title compound, [Co(H2O)6](CH3C6H4SO3)2, has a structure where the metal atom is surrounded by six mol­ecules of water forming the cation and the anion is deprotonated 4-toluene­sulfonic acid. The Co atom is in a nearly regular octahedral coordination geometry, with Co-O distances between 2.0529 (14) and 2.0810 (16) Å, and angles ranging from 87.25 (9) to 92.75 (9)°. The supramolecular structure consists of parallel layers of cations and anions. The anions are arranged with their sulfonate groups directed towards the cation layer in an alternating fashion and form hydrogen bonds with the water mol­ecules of the cation.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100006600/qa0289sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100006600/qa0289Isup2.hkl
Contains datablock I

CCDC reference: 146089

Computing details top

Data collection: SMART (Siemens, 1995); cell refinement: SMART; data reduction: SAINT (Siemens, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1998); software used to prepare material for publication: SHELXL97.

Hexaaquacobalt(II) 4-Toluenesulfonate top
Crystal data top
2C7H7O3S·CoH12O62+F(000) = 530
Mr = 509.40Dx = 1.523 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 6.9867 (1) ÅCell parameters from 54 reflections
b = 6.3049 (1) Åθ = 3–27°
c = 25.2330 (1) ŵ = 1.02 mm1
β = 91.7544 (8)°T = 293 K
V = 1111.00 (2) Å3Plate, pink
Z = 20.55 × 0.45 × 0.05 mm
Data collection top
Siemens CCD
diffractometer
2753 independent reflections
Radiation source: fine-focus sealed tube2430 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.032
ω scansθmax = 28.3°, θmin = 1.6°
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 1996)
h = 98
Tmin = 0.567, Tmax = 0.953k = 86
7307 measured reflectionsl = 3332
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)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.098H atoms treated by a mixture of independent and constrained refinement
S = 1.01Calculated w = 1/[σ2(Fo2) + (0.0578P)2 + 0.2261P]
where P = (Fo2 + 2Fc2)/3
2753 reflections(Δ/σ)max = 0.006
185 parametersΔρmax = 0.28 e Å3
6 restraintsΔρmin = 0.52 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co0.50000.50000.00000.03302 (12)
S1.01488 (7)1.11254 (6)0.095751 (19)0.03583 (13)
O11.0146 (2)1.3431 (2)0.09155 (6)0.0469 (3)
O20.8459 (2)1.0174 (2)0.07033 (7)0.0483 (4)
O31.1922 (2)1.0197 (2)0.07769 (7)0.0493 (4)
C111.0036 (3)1.0519 (3)0.16394 (8)0.0407 (4)
C121.0549 (4)1.1986 (4)0.20221 (11)0.0591 (6)
H121.081 (4)1.333 (4)0.1924 (11)0.058 (7)*
C131.0461 (4)1.1425 (6)0.25582 (12)0.0724 (8)
H131.079 (5)1.259 (6)0.2761 (13)0.083 (10)*
C140.9868 (4)0.9448 (6)0.27102 (11)0.0656 (7)
C150.9379 (5)0.7993 (5)0.23231 (11)0.0675 (7)
H150.891 (5)0.657 (6)0.2438 (15)0.101 (11)*
C160.9469 (4)0.8502 (4)0.17887 (10)0.0568 (6)
H160.912 (5)0.743 (5)0.1524 (13)0.080 (9)*
C170.9707 (7)0.8857 (10)0.32885 (14)0.0977 (14)
H17A0.859 (9)0.892 (10)0.337 (2)0.17 (2)*
H17B1.026 (7)1.036 (8)0.343 (2)0.124 (17)*
H17C1.055 (10)0.793 (10)0.342 (3)0.19 (3)*
O1W0.5091 (2)0.2098 (2)0.03690 (7)0.0501 (4)
O2W0.7271 (3)0.6077 (2)0.04776 (9)0.0623 (5)
O3W0.2971 (3)0.6089 (2)0.05220 (9)0.0624 (5)
H3B0.213 (5)0.531 (5)0.0629 (14)0.080 (11)*
H2B0.816 (4)0.531 (4)0.0582 (13)0.072 (9)*
H1A0.610 (3)0.153 (4)0.0471 (10)0.050 (7)*
H1B0.413 (3)0.157 (4)0.0492 (11)0.060 (8)*
H2A0.763 (4)0.723 (3)0.0492 (10)0.055 (7)*
H3A0.267 (4)0.731 (3)0.0572 (12)0.072 (9)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.03181 (19)0.02013 (17)0.0470 (2)0.00080 (11)0.00076 (14)0.00135 (12)
S0.0362 (2)0.0226 (2)0.0486 (3)0.00076 (15)0.00006 (18)0.00074 (16)
O10.0492 (8)0.0225 (6)0.0692 (9)0.0007 (5)0.0034 (7)0.0032 (6)
O20.0484 (8)0.0334 (7)0.0620 (9)0.0056 (6)0.0137 (7)0.0018 (6)
O30.0477 (8)0.0338 (7)0.0672 (10)0.0045 (6)0.0138 (7)0.0015 (6)
C110.0345 (9)0.0385 (9)0.0489 (11)0.0007 (7)0.0009 (8)0.0017 (8)
C120.0601 (14)0.0538 (13)0.0636 (14)0.0116 (11)0.0032 (11)0.0136 (11)
C130.0635 (17)0.094 (2)0.0596 (15)0.0051 (15)0.0037 (12)0.0230 (16)
C140.0488 (13)0.0931 (19)0.0548 (14)0.0065 (14)0.0008 (11)0.0055 (14)
C150.0764 (18)0.0654 (16)0.0607 (15)0.0044 (14)0.0018 (13)0.0144 (13)
C160.0717 (16)0.0442 (11)0.0542 (13)0.0087 (11)0.0021 (11)0.0050 (10)
C170.080 (2)0.160 (5)0.0534 (17)0.011 (3)0.0056 (16)0.011 (2)
O1W0.0399 (8)0.0327 (7)0.0779 (11)0.0015 (6)0.0022 (7)0.0160 (7)
O2W0.0580 (10)0.0281 (7)0.0985 (14)0.0032 (7)0.0350 (9)0.0026 (8)
O3W0.0647 (11)0.0289 (7)0.0958 (13)0.0008 (7)0.0372 (10)0.0058 (8)
Geometric parameters (Å, º) top
Co—O1W2.0529 (14)C13—H130.92 (3)
Co—O1Wi2.0529 (14)C14—C151.375 (4)
Co—O2Wi2.0770 (16)C14—C171.514 (5)
Co—O2W2.0770 (16)C15—C161.389 (4)
Co—O3Wi2.0810 (16)C15—H151.00 (4)
Co—O3W2.0810 (16)C16—H160.98 (3)
S—O21.4557 (15)C17—H17A0.81 (6)
S—O31.4560 (15)C17—H17B1.08 (5)
S—O11.4572 (13)C17—H17C0.88 (7)
S—C111.767 (2)O1W—H1A0.823 (16)
C11—C121.376 (3)O1W—H1B0.821 (17)
C11—C161.388 (3)O2W—H2B0.826 (18)
C12—C131.402 (4)O2W—H2A0.773 (17)
C12—H120.91 (3)O3W—H3B0.82 (4)
C13—C141.371 (5)O3W—H3A0.809 (13)
O1W—Co—O1Wi180.0C14—C13—C12121.5 (3)
O1W—Co—O2Wi89.10 (7)C14—C13—H13130 (2)
O1Wi—Co—O2Wi90.90 (7)C12—C13—H13108 (2)
O1W—Co—O2W90.90 (7)C13—C14—C15118.5 (3)
O1Wi—Co—O2W89.10 (7)C13—C14—C17121.7 (4)
O2Wi—Co—O2W180.0C15—C14—C17119.8 (4)
O1W—Co—O3Wi88.90 (7)C14—C15—C16121.2 (3)
O1Wi—Co—O3Wi91.10 (7)C14—C15—H15118 (2)
O2Wi—Co—O3Wi92.75 (9)C16—C15—H15121 (2)
O2W—Co—O3Wi87.25 (9)C11—C16—C15119.8 (2)
O1W—Co—O3W91.10 (7)C11—C16—H16121.1 (19)
O1Wi—Co—O3W88.90 (7)C15—C16—H16119.1 (19)
O2Wi—Co—O3W87.25 (9)C14—C17—H17A109 (4)
O2W—Co—O3W92.75 (9)C14—C17—H17B94 (3)
O3Wi—Co—O3W180.0H17A—C17—H17B102 (5)
O2—S—O3112.52 (10)C14—C17—H17C117 (4)
O2—S—O1112.31 (9)H17A—C17—H17C126 (6)
O3—S—O1112.17 (9)H17B—C17—H17C103 (5)
O2—S—C11106.28 (10)Co—O1W—H1A123.0 (18)
O3—S—C11106.35 (10)Co—O1W—H1B121.3 (19)
O1—S—C11106.67 (9)H1A—O1W—H1B114 (3)
C12—C11—C16119.7 (2)Co—O2W—H2B123 (2)
C12—C11—S121.28 (18)Co—O2W—H2A125.4 (19)
C16—C11—S118.97 (17)H2B—O2W—H2A107 (3)
C11—C12—C13119.3 (3)Co—O3W—H3B122 (2)
C11—C12—H12119.2 (18)Co—O3W—H3A127 (2)
C13—C12—H12121.1 (18)H3B—O3W—H3A109 (3)
O2—S—C11—C12140.21 (19)C11—C12—C13—C140.3 (4)
O3—S—C11—C1299.7 (2)C12—C13—C14—C150.9 (4)
O1—S—C11—C1220.2 (2)C12—C13—C14—C17177.9 (3)
O2—S—C11—C1641.6 (2)C13—C14—C15—C160.3 (4)
O3—S—C11—C1678.5 (2)C17—C14—C15—C16178.5 (3)
O1—S—C11—C16161.58 (18)C12—C11—C16—C151.5 (4)
C16—C11—C12—C130.9 (4)S—C11—C16—C15179.8 (2)
S—C11—C12—C13179.2 (2)C14—C15—C16—C110.9 (4)
Symmetry code: (i) x+1, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1A···O2ii0.82 (2)1.93 (2)2.756 (2)179 (3)
O1W—H1B···O3iii0.82 (2)1.93 (2)2.745 (2)177 (3)
O2W—H2A···O20.77 (2)2.01 (2)2.767 (2)167 (3)
O1W—H1A···O1ii0.82 (2)3.24 (2)3.845 (2)132 (2)
O3W—H3A···O3iv0.81 (1)1.97 (1)2.773 (2)174 (3)
O3W—H3B···O1iii0.82 (4)1.98 (4)2.795 (2)178 (3)
C12—H12···O10.91 (3)2.57 (3)2.942 (3)105 (2)
C13—H13···C15v0.92 (3)3.40 (3)3.741 (4)105 (2)
C13—H13···C14v0.92 (3)3.50 (3)3.857 (4)106 (2)
C12—H12···C17v0.91 (3)3.21 (3)3.626 (6)110 (2)
Symmetry codes: (ii) x, y1, z; (iii) x1, y1, z; (iv) x1, y, z; (v) x+5/2, y+1/2, z+1/2.
 

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