Hexa­aqua­cobalt(II) 1,5-naphthalene­di­sulfonate

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.

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

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Computing details

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

Crystal data

[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) Å^3	Prism, pink
Z = 2	0.30 × 0.28 × 0.26 mm

Data collection

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

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)] = 0.025	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.069	H atoms treated by a mixture of independent and constrained refinement
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0443P)^2 + 0.2109P] where P = (Fo^2 + 2Fc^2)/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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Co1—O1	2.108 (1)	S1—O5	1.458 (1)
Co1—O1^i	2.108 (1)	S1—O6	1.463 (1)
Co1—O2	2.102 (1)	S1—C3	1.774 (1)
Co1—O2^i	2.102 (1)	C1—C5^ii	1.361 (2)
Co1—O3^i	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—C4^ii	1.430 (3)
O3—H3B	0.855 (9)	C5—C1^ii	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)
O2^i—Co1—O1	88.65 (5)	O5—S1—O6	111.61 (7)
O3^i—Co1—O1	92.26 (5)	O4—S1—C3	106.81 (6)
O3^i—Co1—O2	92.22 (5)	O5—S1—C3	107.16 (7)
O3^i—Co1—O3	180.00 (6)	O6—S1—C3	106.10 (7)
O3^i—Co1—O2^i	87.78 (5)	C5^ii—C1—C2	120.4 (1)
O3—Co1—O2^i	92.22 (5)	C5^ii—C1—H1C	119.8
O2—Co1—O2^i	180.00 (6)	C2—C1—H1C	119.8
O3^i—Co1—O1^i	87.74 (5)	C3—C2—C1	120.2 (1)
O3—Co1—O1^i	92.26 (5)	C3—C2—H2C	119.9
O2—Co1—O1^i	88.65 (5)	C1—C2—H2C	119.9
O2^i—Co1—O1^i	91.35 (5)	C2—C3—C4	121.4 (1)
O1—Co1—O1^i	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—C4^ii	119.1 (2)
H1A—O1—H1B	109 (2)	C5—C4—C3	123.3 (1)
Co1—O2—H2A	123 (2)	C4^ii—C4—C3	117.6 (2)
Co1—O2—H2B	125 (2)	C1^ii—C5—C4	121.2 (1)
H2A—O2—H2B	106 (2)	C1^ii—C5—H5A	119.4
Co1—O3—H3A	121 (2)	C4—C5—H5A	119.4
Co1—O3—H3B	125 (1)
C5^ii—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—C4^ii	−1.7 (2)
O5—S1—C3—C2	−112.2 (1)	S1—C3—C4—C4^ii	176.3 (1)
O6—S1—C3—C2	7.2 (1)	C4^ii—C4—C5—C1^ii	−0.9 (3)
O4—S1—C3—C4	−51.7 (1)	C3—C4—C5—C1^ii	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)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···O5^iii	0.85 (1)	1.95 (1)	2.795 (2)	178 (2)
O1—H1B···O6^iv	0.85 (1)	1.93 (1)	2.760 (2)	169 (2)
O2—H2A···O1^iv	0.84 (1)	2.08 (1)	2.905 (2)	165 (2)
O2—H2B···O5^i	0.85 (1)	2.01 (1)	2.856 (2)	178 (2)
O3—H3A···O4^v	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.