Hexa­aqua­cobalt(II) bis(4-toluene­sulfonate)

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.

Computing details

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

Crystal data

2C7H7O3S^−·CoH12O6^2+	F(000) = 530
Mr = 509.40	Dx = 1.523 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 6.9867 (1) Å	Cell parameters from 54 reflections
b = 6.3049 (1) Å	θ = 3–27°
c = 25.2330 (1) Å	µ = 1.02 mm^−1
β = 91.7544 (8)°	T = 293 K
V = 1111.00 (2) Å^3	Plate, pink
Z = 2	0.55 × 0.45 × 0.05 mm

Data collection

Siemens CCD diffractometer	2753 independent reflections
Radiation source: fine-focus sealed tube	2430 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
ω scans	θmax = 28.3°, θmin = 1.6°
Absorption correction: empirical (using intensity measurements) (SADABS; Sheldrick, 1996)	h = −9→8
Tmin = 0.567, Tmax = 0.953	k = −8→6
7307 measured reflections	l = −33→32

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.036	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.098	H atoms treated by a mixture of independent and constrained refinement
S = 1.01	Calculated w = 1/[σ^2(Fo^2) + (0.0578P)^2 + 0.2261P] where P = (Fo^2 + 2Fc^2)/3
2753 reflections	(Δ/σ)max = 0.006
185 parameters	Δρmax = 0.28 e Å^−3
6 restraints	Δρmin = −0.52 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Co	0.5000	0.5000	0.0000	0.03302 (12)
S	1.01488 (7)	1.11254 (6)	0.095751 (19)	0.03583 (13)
O1	1.0146 (2)	1.3431 (2)	0.09155 (6)	0.0469 (3)
O2	0.8459 (2)	1.0174 (2)	0.07033 (7)	0.0483 (4)
O3	1.1922 (2)	1.0197 (2)	0.07769 (7)	0.0493 (4)
C11	1.0036 (3)	1.0519 (3)	0.16394 (8)	0.0407 (4)
C12	1.0549 (4)	1.1986 (4)	0.20221 (11)	0.0591 (6)
H12	1.081 (4)	1.333 (4)	0.1924 (11)	0.058 (7)*
C13	1.0461 (4)	1.1425 (6)	0.25582 (12)	0.0724 (8)
H13	1.079 (5)	1.259 (6)	0.2761 (13)	0.083 (10)*
C14	0.9868 (4)	0.9448 (6)	0.27102 (11)	0.0656 (7)
C15	0.9379 (5)	0.7993 (5)	0.23231 (11)	0.0675 (7)
H15	0.891 (5)	0.657 (6)	0.2438 (15)	0.101 (11)*
C16	0.9469 (4)	0.8502 (4)	0.17887 (10)	0.0568 (6)
H16	0.912 (5)	0.743 (5)	0.1524 (13)	0.080 (9)*
C17	0.9707 (7)	0.8857 (10)	0.32885 (14)	0.0977 (14)
H17A	0.859 (9)	0.892 (10)	0.337 (2)	0.17 (2)*
H17B	1.026 (7)	1.036 (8)	0.343 (2)	0.124 (17)*
H17C	1.055 (10)	0.793 (10)	0.342 (3)	0.19 (3)*
O1W	0.5091 (2)	0.2098 (2)	0.03690 (7)	0.0501 (4)
O2W	0.7271 (3)	0.6077 (2)	0.04776 (9)	0.0623 (5)
O3W	0.2971 (3)	0.6089 (2)	0.05220 (9)	0.0624 (5)
H3B	0.213 (5)	0.531 (5)	0.0629 (14)	0.080 (11)*
H2B	0.816 (4)	0.531 (4)	0.0582 (13)	0.072 (9)*
H1A	0.610 (3)	0.153 (4)	0.0471 (10)	0.050 (7)*
H1B	0.413 (3)	0.157 (4)	0.0492 (11)	0.060 (8)*
H2A	0.763 (4)	0.723 (3)	0.0492 (10)	0.055 (7)*
H3A	0.267 (4)	0.731 (3)	0.0572 (12)	0.072 (9)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co	0.03181 (19)	0.02013 (17)	0.0470 (2)	−0.00080 (11)	−0.00076 (14)	−0.00135 (12)
S	0.0362 (2)	0.0226 (2)	0.0486 (3)	−0.00076 (15)	−0.00006 (18)	0.00074 (16)
O1	0.0492 (8)	0.0225 (6)	0.0692 (9)	−0.0007 (5)	0.0034 (7)	0.0032 (6)
O2	0.0484 (8)	0.0334 (7)	0.0620 (9)	−0.0056 (6)	−0.0137 (7)	0.0018 (6)
O3	0.0477 (8)	0.0338 (7)	0.0672 (10)	0.0045 (6)	0.0138 (7)	0.0015 (6)
C11	0.0345 (9)	0.0385 (9)	0.0489 (11)	−0.0007 (7)	−0.0009 (8)	−0.0017 (8)
C12	0.0601 (14)	0.0538 (13)	0.0636 (14)	−0.0116 (11)	0.0032 (11)	−0.0136 (11)
C13	0.0635 (17)	0.094 (2)	0.0596 (15)	−0.0051 (15)	−0.0037 (12)	−0.0230 (16)
C14	0.0488 (13)	0.0931 (19)	0.0548 (14)	0.0065 (14)	0.0008 (11)	0.0055 (14)
C15	0.0764 (18)	0.0654 (16)	0.0607 (15)	−0.0044 (14)	0.0018 (13)	0.0144 (13)
C16	0.0717 (16)	0.0442 (11)	0.0542 (13)	−0.0087 (11)	−0.0021 (11)	0.0050 (10)
C17	0.080 (2)	0.160 (5)	0.0534 (17)	0.011 (3)	0.0056 (16)	0.011 (2)
O1W	0.0399 (8)	0.0327 (7)	0.0779 (11)	0.0015 (6)	0.0022 (7)	0.0160 (7)
O2W	0.0580 (10)	0.0281 (7)	0.0985 (14)	−0.0032 (7)	−0.0350 (9)	−0.0026 (8)
O3W	0.0647 (11)	0.0289 (7)	0.0958 (13)	0.0008 (7)	0.0372 (10)	−0.0058 (8)

Geometric parameters (Å, º)

Co—O1W	2.0529 (14)	C13—H13	0.92 (3)
Co—O1W^i	2.0529 (14)	C14—C15	1.375 (4)
Co—O2W^i	2.0770 (16)	C14—C17	1.514 (5)
Co—O2W	2.0770 (16)	C15—C16	1.389 (4)
Co—O3W^i	2.0810 (16)	C15—H15	1.00 (4)
Co—O3W	2.0810 (16)	C16—H16	0.98 (3)
S—O2	1.4557 (15)	C17—H17A	0.81 (6)
S—O3	1.4560 (15)	C17—H17B	1.08 (5)
S—O1	1.4572 (13)	C17—H17C	0.88 (7)
S—C11	1.767 (2)	O1W—H1A	0.823 (16)
C11—C12	1.376 (3)	O1W—H1B	0.821 (17)
C11—C16	1.388 (3)	O2W—H2B	0.826 (18)
C12—C13	1.402 (4)	O2W—H2A	0.773 (17)
C12—H12	0.91 (3)	O3W—H3B	0.82 (4)
C13—C14	1.371 (5)	O3W—H3A	0.809 (13)
O1W—Co—O1W^i	180.0	C14—C13—C12	121.5 (3)
O1W—Co—O2W^i	89.10 (7)	C14—C13—H13	130 (2)
O1W^i—Co—O2W^i	90.90 (7)	C12—C13—H13	108 (2)
O1W—Co—O2W	90.90 (7)	C13—C14—C15	118.5 (3)
O1W^i—Co—O2W	89.10 (7)	C13—C14—C17	121.7 (4)
O2W^i—Co—O2W	180.0	C15—C14—C17	119.8 (4)
O1W—Co—O3W^i	88.90 (7)	C14—C15—C16	121.2 (3)
O1W^i—Co—O3W^i	91.10 (7)	C14—C15—H15	118 (2)
O2W^i—Co—O3W^i	92.75 (9)	C16—C15—H15	121 (2)
O2W—Co—O3W^i	87.25 (9)	C11—C16—C15	119.8 (2)
O1W—Co—O3W	91.10 (7)	C11—C16—H16	121.1 (19)
O1W^i—Co—O3W	88.90 (7)	C15—C16—H16	119.1 (19)
O2W^i—Co—O3W	87.25 (9)	C14—C17—H17A	109 (4)
O2W—Co—O3W	92.75 (9)	C14—C17—H17B	94 (3)
O3W^i—Co—O3W	180.0	H17A—C17—H17B	102 (5)
O2—S—O3	112.52 (10)	C14—C17—H17C	117 (4)
O2—S—O1	112.31 (9)	H17A—C17—H17C	126 (6)
O3—S—O1	112.17 (9)	H17B—C17—H17C	103 (5)
O2—S—C11	106.28 (10)	Co—O1W—H1A	123.0 (18)
O3—S—C11	106.35 (10)	Co—O1W—H1B	121.3 (19)
O1—S—C11	106.67 (9)	H1A—O1W—H1B	114 (3)
C12—C11—C16	119.7 (2)	Co—O2W—H2B	123 (2)
C12—C11—S	121.28 (18)	Co—O2W—H2A	125.4 (19)
C16—C11—S	118.97 (17)	H2B—O2W—H2A	107 (3)
C11—C12—C13	119.3 (3)	Co—O3W—H3B	122 (2)
C11—C12—H12	119.2 (18)	Co—O3W—H3A	127 (2)
C13—C12—H12	121.1 (18)	H3B—O3W—H3A	109 (3)
O2—S—C11—C12	−140.21 (19)	C11—C12—C13—C14	−0.3 (4)
O3—S—C11—C12	99.7 (2)	C12—C13—C14—C15	0.9 (4)
O1—S—C11—C12	−20.2 (2)	C12—C13—C14—C17	−177.9 (3)
O2—S—C11—C16	41.6 (2)	C13—C14—C15—C16	−0.3 (4)
O3—S—C11—C16	−78.5 (2)	C17—C14—C15—C16	178.5 (3)
O1—S—C11—C16	161.58 (18)	C12—C11—C16—C15	1.5 (4)
C16—C11—C12—C13	−0.9 (4)	S—C11—C16—C15	179.8 (2)
S—C11—C12—C13	−179.2 (2)	C14—C15—C16—C11	−0.9 (4)

Symmetry code: (i) −x+1, −y+1, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1A···O2^ii	0.82 (2)	1.93 (2)	2.756 (2)	179 (3)
O1W—H1B···O3^iii	0.82 (2)	1.93 (2)	2.745 (2)	177 (3)
O2W—H2A···O2	0.77 (2)	2.01 (2)	2.767 (2)	167 (3)
O1W—H1A···O1^ii	0.82 (2)	3.24 (2)	3.845 (2)	132 (2)
O3W—H3A···O3^iv	0.81 (1)	1.97 (1)	2.773 (2)	174 (3)
O3W—H3B···O1^iii	0.82 (4)	1.98 (4)	2.795 (2)	178 (3)
C12—H12···O1	0.91 (3)	2.57 (3)	2.942 (3)	105 (2)
C13—H13···C15^v	0.92 (3)	3.40 (3)	3.741 (4)	105 (2)
C13—H13···C14^v	0.92 (3)	3.50 (3)	3.857 (4)	106 (2)
C12—H12···C17^v	0.91 (3)	3.21 (3)	3.626 (6)	110 (2)

Symmetry codes: (ii) x, y−1, z; (iii) x−1, y−1, z; (iv) x−1, y, z; (v) −x+5/2, y+1/2, −z+1/2.