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

In the title mol-ecular salt, [Mg(H(2)O)(6)](C(7)H(8)NO(3)S)(2), the Mg(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 the isostructural cobalt-containing compound, see: Zhang & Chen (2009 ▶).

Experimental

Crystal data

[Mg(H2O)6](C7H8NO3S)2

M = 504.81

Monoclinic,

a = 6.3048 (13) Å

b = 7.0395 (15) Å

c = 24.356 (5) Å

β = 93.921 (3)°

V = 1078.5 (4) Å3

Z = 2

Mo Kα radiation

μ = 0.34 mm−1

T = 273 K

0.23 × 0.16 × 0.12 mm

Data collection

Bruker SMART CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2000 ▶) T min = 0.926, T max = 0.960

5398 measured reflections

1918 independent reflections

1779 reflections with I > 2σ(I)

R int = 0.020

Refinement

R[F 2 > 2σ(F 2)] = 0.054

wR(F 2) = 0.138

S = 1.27

1918 reflections

144 parameters

9 restraints

H-atom parameters constrained

Δρmax = 0.37 e Å−3

Δρmin = −0.42 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/S1600536809046595/hb5189sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809046595/hb5189Isup2.hkl

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

[Mg(H2O)6](C7H8NO3S)2	F(000) = 532
Mr = 504.81	Dx = 1.555 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 3577 reflections
a = 6.3048 (13) Å	θ = 3.0–28.6°
b = 7.0395 (15) Å	µ = 0.34 mm−1
c = 24.356 (5) Å	T = 273 K
β = 93.921 (3)°	Block, colourless
V = 1078.5 (4) Å3	0.23 × 0.16 × 0.12 mm
Z = 2

Bruker SMART CCD diffractometer	1918 independent reflections
Radiation source: fine-focus sealed tube	1779 reflections with I > 2σ(I)
graphite	Rint = 0.020
ω scans	θmax = 25.1°, θmin = 1.7°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −6→7
Tmin = 0.926, Tmax = 0.960	k = −8→8
5398 measured reflections	l = −28→25

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.054	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.138	H-atom parameters constrained
S = 1.27	w = 1/[σ2(Fo2) + (0.0175P)2 + 3.9593P] where P = (Fo2 + 2Fc2)/3
1918 reflections	(Δ/σ)max < 0.001
144 parameters	Δρmax = 0.37 e Å−3
9 restraints	Δρmin = −0.42 e Å−3

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
Mg1	0.0000	0.0000	0.0000	0.0216 (4)
S1	0.40358 (14)	0.50773 (14)	0.09733 (4)	0.0218 (3)
O1	0.4934 (5)	0.6661 (4)	0.06800 (11)	0.0317 (7)
O2	0.1712 (4)	0.5034 (4)	0.09088 (12)	0.0297 (7)
O3	0.4968 (4)	0.3258 (4)	0.08251 (12)	0.0304 (7)
O4	0.2913 (5)	0.0074 (4)	0.04083 (13)	0.0375 (8)
H7	0.3575	0.1051	0.0533	0.056*
H8	0.3647	−0.0883	0.0519	0.056*
O5	−0.0976 (5)	−0.1937 (4)	0.05737 (13)	0.0366 (8)
H9	−0.0146	−0.2881	0.0624	0.055*
H10	−0.2222	−0.2401	0.0564	0.055*
O6	−0.1022 (5)	0.2297 (4)	0.04427 (13)	0.0340 (7)
H12	−0.2251	0.2721	0.0498	0.052 (16)*
H11	−0.0147	0.3033	0.0618	0.11 (3)*
N1	0.6584 (7)	0.6327 (6)	0.33201 (15)	0.0465 (11)
H1A	0.7828	0.6779	0.3408	0.056*
H1B	0.5739	0.6070	0.3573	0.056*
C1	0.4753 (6)	0.5435 (5)	0.16775 (16)	0.0217 (8)
C2	0.3351 (6)	0.5006 (6)	0.20762 (16)	0.0248 (8)
H2	0.2013	0.4519	0.1971	0.030*
C3	0.3929 (6)	0.5297 (5)	0.26277 (16)	0.0254 (9)
C4	0.5949 (7)	0.6021 (6)	0.27807 (16)	0.0280 (9)
C5	0.7335 (7)	0.6445 (6)	0.23738 (17)	0.0305 (9)
H5	0.8675	0.6936	0.2474	0.037*
C6	0.6748 (6)	0.6147 (6)	0.18287 (17)	0.0276 (9)
H6	0.7689	0.6424	0.1562	0.033*
C7	0.2434 (7)	0.4831 (7)	0.30672 (18)	0.0363 (10)
H7A	0.1193	0.4209	0.2903	0.054*
H7B	0.2022	0.5982	0.3243	0.054*
H7C	0.3136	0.4006	0.3336	0.054*

	U11	U22	U33	U12	U13	U23
Mg1	0.0199 (9)	0.0211 (9)	0.0240 (9)	−0.0004 (8)	0.0032 (7)	0.0008 (8)
S1	0.0198 (5)	0.0208 (5)	0.0249 (5)	−0.0004 (4)	0.0011 (3)	−0.0008 (4)
O1	0.0331 (16)	0.0318 (16)	0.0304 (15)	−0.0064 (13)	0.0045 (12)	0.0080 (13)
O2	0.0208 (14)	0.0326 (16)	0.0351 (16)	0.0015 (13)	−0.0024 (11)	−0.0017 (13)
O3	0.0299 (16)	0.0279 (16)	0.0335 (16)	0.0043 (13)	0.0021 (12)	−0.0089 (13)
O4	0.0303 (16)	0.0275 (16)	0.0527 (19)	−0.0020 (13)	−0.0117 (14)	−0.0009 (15)
O5	0.0264 (16)	0.0361 (17)	0.0486 (19)	0.0009 (13)	0.0121 (14)	0.0161 (15)
O6	0.0273 (16)	0.0312 (16)	0.0442 (18)	0.0002 (14)	0.0083 (13)	−0.0131 (14)
N1	0.051 (2)	0.060 (3)	0.028 (2)	−0.018 (2)	−0.0021 (17)	−0.004 (2)
C1	0.0220 (19)	0.0166 (18)	0.0266 (19)	0.0008 (15)	0.0018 (15)	−0.0004 (15)
C2	0.0227 (19)	0.0198 (19)	0.032 (2)	−0.0004 (16)	0.0019 (16)	0.0006 (17)
C3	0.032 (2)	0.0158 (19)	0.029 (2)	0.0006 (16)	0.0067 (16)	0.0000 (16)
C4	0.034 (2)	0.022 (2)	0.028 (2)	−0.0019 (17)	0.0015 (17)	−0.0017 (17)
C5	0.027 (2)	0.029 (2)	0.035 (2)	−0.0064 (18)	−0.0047 (18)	−0.0018 (18)
C6	0.023 (2)	0.030 (2)	0.031 (2)	−0.0028 (17)	0.0046 (16)	0.0009 (18)
C7	0.047 (3)	0.030 (2)	0.033 (2)	−0.006 (2)	0.012 (2)	0.002 (2)

Mg1—O4i	2.029 (3)	N1—C4	1.364 (5)
Mg1—O4	2.029 (3)	N1—H1A	0.8600
Mg1—O6i	2.071 (3)	N1—H1B	0.8600
Mg1—O6	2.071 (3)	C1—C6	1.380 (5)
Mg1—O5	2.075 (3)	C1—C2	1.390 (5)
Mg1—O5i	2.075 (3)	C2—C3	1.383 (6)
S1—O1	1.459 (3)	C2—H2	0.9300
S1—O2	1.463 (3)	C3—C4	1.399 (6)
S1—O3	1.465 (3)	C3—C7	1.510 (6)
S1—C1	1.762 (4)	C4—C5	1.398 (6)
O4—H7	0.8499	C5—C6	1.370 (6)
O4—H8	0.8500	C5—H5	0.9300
O5—H9	0.8500	C6—H6	0.9300
O5—H10	0.8500	C7—H7A	0.9600
O6—H12	0.8500	C7—H7B	0.9600
O6—H11	0.8500	C7—H7C	0.9600
O4i—Mg1—O4	180.0	H12—O6—H11	105.9
O4i—Mg1—O6i	91.62 (13)	C4—N1—H1A	120.0
O4—Mg1—O6i	88.38 (13)	C4—N1—H1B	120.0
O4i—Mg1—O6	88.38 (13)	H1A—N1—H1B	120.0
O4—Mg1—O6	91.62 (13)	C6—C1—C2	120.3 (4)
O6i—Mg1—O6	180.0	C6—C1—S1	118.7 (3)
O4i—Mg1—O5	90.75 (12)	C2—C1—S1	121.0 (3)
O4—Mg1—O5	89.25 (12)	C3—C2—C1	120.6 (4)
O6i—Mg1—O5	87.41 (12)	C3—C2—H2	119.7
O6—Mg1—O5	92.59 (12)	C1—C2—H2	119.7
O4i—Mg1—O5i	89.25 (12)	C2—C3—C4	119.2 (4)
O4—Mg1—O5i	90.75 (12)	C2—C3—C7	121.4 (4)
O6i—Mg1—O5i	92.59 (12)	C4—C3—C7	119.4 (4)
O6—Mg1—O5i	87.41 (12)	N1—C4—C5	119.5 (4)
O5—Mg1—O5i	180.0	N1—C4—C3	121.1 (4)
O1—S1—O2	112.49 (18)	C5—C4—C3	119.4 (4)
O1—S1—O3	111.84 (17)	C6—C5—C4	120.9 (4)
O2—S1—O3	111.78 (17)	C6—C5—H5	119.5
O1—S1—C1	106.55 (17)	C4—C5—H5	119.5
O2—S1—C1	107.23 (17)	C5—C6—C1	119.7 (4)
O3—S1—C1	106.52 (17)	C5—C6—H6	120.2
Mg1—O4—H7	127.0	C1—C6—H6	120.2
Mg1—O4—H8	126.1	C3—C7—H7A	109.5
H7—O4—H8	106.5	C3—C7—H7B	109.5
Mg1—O5—H9	113.8	H7A—C7—H7B	109.5
Mg1—O5—H10	123.4	C3—C7—H7C	109.5
H9—O5—H10	105.2	H7A—C7—H7C	109.5
Mg1—O6—H12	132.6	H7B—C7—H7C	109.5
Mg1—O6—H11	121.5
O1—S1—C1—C6	−38.2 (4)	C2—C3—C4—N1	−179.9 (4)
O2—S1—C1—C6	−158.9 (3)	C7—C3—C4—N1	−0.5 (6)
O3—S1—C1—C6	81.3 (3)	C2—C3—C4—C5	0.4 (6)
O1—S1—C1—C2	142.0 (3)	C7—C3—C4—C5	179.8 (4)
O2—S1—C1—C2	21.4 (4)	N1—C4—C5—C6	179.8 (4)
O3—S1—C1—C2	−98.4 (3)	C3—C4—C5—C6	−0.5 (6)
C6—C1—C2—C3	0.4 (6)	C4—C5—C6—C1	0.6 (6)
S1—C1—C2—C3	−179.8 (3)	C2—C1—C6—C5	−0.5 (6)
C1—C2—C3—C4	−0.3 (6)	S1—C1—C6—C5	179.7 (3)
C1—C2—C3—C7	−179.7 (4)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···O3ii	0.86	2.48	3.208 (5)	143
N1—H1B···O6iii	0.86	2.54	3.133 (5)	127
O4—H7···O3	0.85	1.90	2.748 (4)	178
O4—H8···O1iv	0.85	1.94	2.778 (4)	169
O5—H9···O2iv	0.85	1.97	2.810 (4)	168
O5—H10···O1v	0.85	1.95	2.790 (4)	170
O6—H11···O2	0.85	1.94	2.776 (4)	169
O6—H12···O3vi	0.85	2.01	2.835 (4)	163

Table 1

Selected bond lengths (Å)

Mg1—O4	2.029 (3)
Mg1—O6	2.071 (3)
Mg1—O5	2.075 (3)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N1—H1A⋯O3i	0.86	2.48	3.208 (5)	143
N1—H1B⋯O6ii	0.86	2.54	3.133 (5)	127
O4—H7⋯O3	0.85	1.90	2.748 (4)	178
O4—H8⋯O1iii	0.85	1.94	2.778 (4)	169
O5—H9⋯O2iii	0.85	1.97	2.810 (4)	168
O5—H10⋯O1iv	0.85	1.95	2.790 (4)	170
O6—H11⋯O2	0.85	1.94	2.776 (4)	169
O6—H12⋯O3v	0.85	2.01	2.835 (4)	163

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