Hexaaqua-cobalt(II) bis-(4-amino-3-methyl-benzene-sulfonate).

In the title mol-ecular salt, [Co(H(2)O)(6)](C(7)H(8)NO(3)S)(2), the Co(2+) cation lies on an inversion centre. In the crystal, the components are linked by N-H⋯O and O-H⋯O hydrogen bonds, thereby generating sheets parallel to (001).

Related literature

For background to hydrogen-bonded networks, see: Tai et al. (2007 ▶).

Experimental

Crystal data

[Co(H2O)6](C7H8NO3S)2

M = 539.43

Monoclinic,

a = 6.309 (1) Å

b = 7.0513 (11) Å

c = 24.262 (4) Å

β = 94.080 (2)°

V = 1076.6 (3) Å3

Z = 2

Mo Kα radiation

μ = 1.06 mm−1

T = 293 K

0.21 × 0.16 × 0.12 mm

Data collection

Bruker SMART CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2000 ▶) T min = 0.809, T max = 0.884

5530 measured reflections

1921 independent reflections

1690 reflections with I > 2σ(I)

R int = 0.019

Refinement

R[F 2 > 2σ(F 2)] = 0.025

wR(F 2) = 0.073

S = 1.10

1921 reflections

143 parameters

H-atom parameters constrained

Δρmax = 0.42 e Å−3

Δρmin = −0.33 e Å−3

Data collection: SMART (Bruker, 2000 ▶); cell refinement: SAINT (Bruker, 2000 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809046583/hb5188sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809046583/hb5188Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Co(H2O)6](C7H8NO3S)2	F(000) = 562
Mr = 539.43	Dx = 1.664 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 3103 reflections
a = 6.309 (1) Å	θ = 3.3–28.3°
b = 7.0513 (11) Å	µ = 1.06 mm−1
c = 24.262 (4) Å	T = 293 K
β = 94.080 (2)°	Block, pink
V = 1076.6 (3) Å3	0.21 × 0.16 × 0.12 mm
Z = 2

Bruker SMART CCD diffractometer	1921 independent reflections
Radiation source: fine-focus sealed tube	1690 reflections with I > 2σ(I)
graphite	Rint = 0.019
φ and ω scans	θmax = 25.1°, θmin = 1.7°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −7→7
Tmin = 0.809, Tmax = 0.884	k = −8→6
5530 measured reflections	l = −25→28

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.025	H-atom parameters constrained
wR(F2) = 0.073	w = 1/[σ2(Fo2) + (0.035P)2 + 0.4723P] where P = (Fo2 + 2Fc2)/3
S = 1.10	(Δ/σ)max < 0.001
1921 reflections	Δρmax = 0.42 e Å−3
143 parameters	Δρmin = −0.32 e Å−3
0 restraints	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0268 (16)

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.

	x	y	z	Uiso*/Ueq
Co1	0.5000	0.5000	0.0000	0.02153 (14)
S1	0.59383 (7)	0.51047 (6)	0.403529 (19)	0.02233 (15)
O1	0.5037 (2)	0.66812 (19)	0.43304 (5)	0.0324 (3)
O2	0.5014 (2)	0.32921 (19)	0.41856 (5)	0.0315 (3)
O3	0.8256 (2)	0.50668 (17)	0.41067 (6)	0.0311 (3)
O4	0.3989 (2)	0.73519 (19)	0.04326 (6)	0.0363 (3)
H7	0.2775	0.7762	0.0506	0.054*
H8	0.4888	0.8156	0.0567	0.054*
O5	0.4048 (2)	0.3100 (2)	0.05939 (6)	0.0365 (4)
H9	0.2842	0.2560	0.0589	0.055*
H10	0.4924	0.2201	0.0664	0.055*
O6	0.7970 (2)	0.50949 (18)	0.04025 (7)	0.0418 (4)
H12	0.8684	0.6054	0.0519	0.063*
H11	0.8706	0.4134	0.0507	0.063*
N1	0.3463 (3)	0.6380 (3)	0.16739 (7)	0.0474 (5)
H1A	0.2229	0.6845	0.1580	0.057*
H1B	0.4320	0.6115	0.1425	0.057*
C1	0.5244 (3)	0.5467 (2)	0.33285 (7)	0.0232 (4)
C2	0.6647 (3)	0.5036 (2)	0.29306 (8)	0.0247 (4)
H2	0.7980	0.4545	0.3039	0.030*
C3	0.6088 (3)	0.5326 (2)	0.23743 (8)	0.0260 (4)
C4	0.4060 (3)	0.6062 (3)	0.22179 (8)	0.0289 (4)
C5	0.2676 (3)	0.6489 (3)	0.26221 (8)	0.0307 (4)
H5	0.1341	0.6985	0.2518	0.037*
C6	0.3248 (3)	0.6188 (3)	0.31715 (8)	0.0289 (4)
H6	0.2301	0.6467	0.3437	0.035*
C7	0.7578 (4)	0.4865 (3)	0.19380 (9)	0.0360 (5)
H7A	0.8888	0.4387	0.2110	0.054*
H7B	0.7854	0.5991	0.1733	0.054*
H7C	0.6945	0.3923	0.1693	0.054*

	U11	U22	U33	U12	U13	U23
Co1	0.0198 (2)	0.0217 (2)	0.0232 (2)	−0.00091 (13)	0.00196 (14)	−0.00005 (12)
S1	0.0203 (3)	0.0220 (3)	0.0245 (3)	−0.00008 (16)	−0.00023 (18)	0.00040 (16)
O1	0.0316 (7)	0.0326 (7)	0.0328 (7)	0.0041 (6)	0.0005 (6)	−0.0082 (6)
O2	0.0299 (7)	0.0284 (7)	0.0359 (8)	−0.0036 (6)	0.0002 (6)	0.0071 (6)
O3	0.0220 (7)	0.0343 (8)	0.0362 (8)	0.0004 (5)	−0.0024 (6)	0.0012 (5)
O4	0.0278 (7)	0.0340 (8)	0.0476 (9)	−0.0019 (6)	0.0072 (6)	−0.0164 (6)
O5	0.0270 (7)	0.0361 (8)	0.0474 (9)	0.0027 (6)	0.0088 (6)	0.0160 (7)
O6	0.0311 (8)	0.0281 (8)	0.0633 (11)	−0.0004 (6)	−0.0171 (7)	−0.0025 (6)
N1	0.0528 (12)	0.0596 (13)	0.0288 (9)	0.0205 (10)	−0.0043 (8)	0.0047 (9)
C1	0.0247 (9)	0.0198 (8)	0.0248 (9)	−0.0011 (7)	−0.0006 (7)	0.0021 (7)
C2	0.0236 (9)	0.0197 (9)	0.0307 (10)	0.0007 (7)	0.0009 (8)	0.0008 (7)
C3	0.0304 (10)	0.0196 (9)	0.0283 (10)	−0.0003 (7)	0.0041 (8)	−0.0009 (7)
C4	0.0375 (11)	0.0222 (9)	0.0263 (10)	0.0008 (8)	−0.0019 (8)	0.0025 (7)
C5	0.0268 (10)	0.0306 (10)	0.0338 (11)	0.0077 (8)	−0.0042 (8)	0.0003 (8)
C6	0.0261 (10)	0.0307 (10)	0.0299 (10)	0.0031 (8)	0.0031 (8)	−0.0011 (8)
C7	0.0418 (12)	0.0335 (11)	0.0334 (11)	0.0050 (9)	0.0085 (10)	0.0004 (8)

Co1—O6i	2.0515 (14)	N1—C4	1.365 (2)
Co1—O6	2.0515 (14)	N1—H1A	0.8600
Co1—O4i	2.0866 (13)	N1—H1B	0.8600
Co1—O4	2.0866 (13)	C1—C6	1.386 (2)
Co1—O5	2.0868 (13)	C1—C2	1.389 (3)
Co1—O5i	2.0868 (13)	C2—C3	1.386 (3)
S1—O1	1.4593 (13)	C2—H2	0.9300
S1—O3	1.4603 (14)	C3—C4	1.407 (3)
S1—O2	1.4617 (13)	C3—C7	1.500 (3)
S1—C1	1.7580 (18)	C4—C5	1.392 (3)
O4—H7	0.8498	C5—C6	1.372 (3)
O4—H8	0.8498	C5—H5	0.9300
O5—H9	0.8500	C6—H6	0.9300
O5—H10	0.8499	C7—H7A	0.9600
O6—H12	0.8499	C7—H7B	0.9600
O6—H11	0.8499	C7—H7C	0.9600
O6i—Co1—O6	180.0	H12—O6—H11	105.7
O6i—Co1—O4i	92.07 (6)	C4—N1—H1A	120.0
O6—Co1—O4i	87.93 (6)	C4—N1—H1B	120.0
O6i—Co1—O4	87.93 (6)	H1A—N1—H1B	120.0
O6—Co1—O4	92.07 (6)	C6—C1—C2	120.05 (17)
O4i—Co1—O4	180.0	C6—C1—S1	118.67 (14)
O6i—Co1—O5	90.56 (6)	C2—C1—S1	121.28 (14)
O6—Co1—O5	89.44 (6)	C3—C2—C1	120.94 (17)
O4i—Co1—O5	87.15 (6)	C3—C2—H2	119.5
O4—Co1—O5	92.85 (6)	C1—C2—H2	119.5
O6i—Co1—O5i	89.44 (6)	C2—C3—C4	118.72 (17)
O6—Co1—O5i	90.56 (6)	C2—C3—C7	121.77 (18)
O4i—Co1—O5i	92.85 (6)	C4—C3—C7	119.51 (17)
O4—Co1—O5i	87.15 (6)	N1—C4—C5	120.13 (17)
O5—Co1—O5i	180.0	N1—C4—C3	120.29 (18)
O1—S1—O3	112.18 (8)	C5—C4—C3	119.58 (17)
O1—S1—O2	111.56 (9)	C6—C5—C4	121.08 (17)
O3—S1—O2	111.60 (7)	C6—C5—H5	119.5
O1—S1—C1	106.81 (8)	C4—C5—H5	119.5
O3—S1—C1	107.24 (8)	C5—C6—C1	119.63 (17)
O2—S1—C1	107.10 (8)	C5—C6—H6	120.2
Co1—O4—H7	133.5	C1—C6—H6	120.2
Co1—O4—H8	120.2	C3—C7—H7A	109.5
H7—O4—H8	106.2	C3—C7—H7B	109.5
Co1—O5—H9	125.3	H7A—C7—H7B	109.5
Co1—O5—H10	113.7	C3—C7—H7C	109.5
H9—O5—H10	103.7	H7A—C7—H7C	109.5
Co1—O6—H12	129.0	H7B—C7—H7C	109.5
Co1—O6—H11	125.2
O1—S1—C1—C6	−38.02 (17)	C2—C3—C4—N1	179.47 (17)
O3—S1—C1—C6	−158.47 (14)	C7—C3—C4—N1	−0.9 (3)
O2—S1—C1—C6	81.62 (16)	C2—C3—C4—C5	0.3 (3)
O1—S1—C1—C2	142.30 (14)	C7—C3—C4—C5	179.96 (17)
O3—S1—C1—C2	21.85 (16)	N1—C4—C5—C6	−179.70 (19)
O2—S1—C1—C2	−98.06 (15)	C3—C4—C5—C6	−0.6 (3)
C6—C1—C2—C3	0.4 (3)	C4—C5—C6—C1	0.7 (3)
S1—C1—C2—C3	−179.97 (13)	C2—C1—C6—C5	−0.6 (3)
C1—C2—C3—C4	−0.2 (3)	S1—C1—C6—C5	179.75 (15)
C1—C2—C3—C7	−179.85 (17)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···O2ii	0.86	2.47	3.214 (2)	145
N1—H1B···O4	0.86	2.56	3.129 (2)	125
O4—H7···O2ii	0.85	2.00	2.8300 (19)	167
O4—H8···O3iii	0.85	1.92	2.7675 (19)	176
O5—H9···O1iv	0.85	1.94	2.7828 (19)	170
O5—H10···O3v	0.85	1.95	2.7963 (19)	174
O6—H11···O1v	0.85	1.93	2.7711 (19)	169
O6—H12···O2iii	0.85	1.90	2.7419 (19)	173

Table 1

Selected bond lengths (Å)

Co1—O6	2.0515 (14)
Co1—O4	2.0866 (13)
Co1—O5	2.0868 (13)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N1—H1A⋯O2i	0.86	2.47	3.214 (2)	145
N1—H1B⋯O4	0.86	2.56	3.129 (2)	125
O4—H7⋯O2i	0.85	2.00	2.8300 (19)	167
O4—H8⋯O3ii	0.85	1.92	2.7675 (19)	176
O5—H9⋯O1iii	0.85	1.94	2.7828 (19)	170
O5—H10⋯O3iv	0.85	1.95	2.7963 (19)	174
O6—H11⋯O1iv	0.85	1.93	2.7711 (19)	169
O6—H12⋯O2ii	0.85	1.90	2.7419 (19)	173

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) .