Hexaaqua­magnesium(II) 2-methyl-5-nitro­benzene­sulfonate dihydrate

In the title complex, [Mg(H₂O)₆](C₇H₆NO₅)₂·2H₂O, the Mg^II cation lies on an inversion center and is octa­hedrally coordinated by six water mol­ecules. The 2-methyl-5-nitro­benzene­sulfonate anions do not coordinate to the magnesium, but act as counter-anions. The crystal structure is composed of alternating layers of [Mg(H₂O)₆]²⁺ cations and anions. The [Mg(H₂O)₆]²⁺ cations, water mol­ecules and anions are connected through a complex pattern of hydrogen-bonding inter­actions, resulting in a three-dimensional supra­molecular network.

Key indicators

• Single-crystal X-ray study
• T = 292 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.039
• wR factor = 0.131
• Data-to-parameter ratio = 17.5

checkCIF/PLATON results

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Computing details

Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2004); software used to prepare material for publication: SHELXTL.

Hexaaquamagnesium(II) 2-methyl-5-nitrobenzenesulfonate dihydrate

Crystal data

[Mg(H2O)6](C7H6NO5)2·2H2O	F(000) = 628
Mr = 600.81	Dx = 1.558 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 170 reflections
a = 12.409 (3) Å	θ = 1.7–27.7°
b = 6.7734 (16) Å	µ = 0.32 mm^−1
c = 15.289 (4) Å	T = 292 K
β = 94.895 (3)°	Block, colourless
V = 1280.4 (5) Å^3	0.50 × 0.33 × 0.21 mm
Z = 2

Data collection

Bruker SMART APEXII CCD area-detector diffractometer	2970 independent reflections
Radiation source: fine-focus sealed tube	2370 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.012
φ and ω scans	θmax = 27.7°, θmin = 1.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −16→9
Tmin = 0.879, Tmax = 0.934	k = −8→7
6819 measured reflections	l = −19→19

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.039	H-atom parameters constrained
wR(F^2) = 0.131	w = 1/[σ^2(Fo^2) + (0.083P)^2 + 0.5113P] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max < 0.001
2970 reflections	Δρmax = 0.48 e Å^−3
170 parameters	Δρmin = −0.64 e Å^−3
0 restraints	Extinction correction: SHELXL97
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0012

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
S1	0.23756 (3)	0.18423 (7)	0.32406 (3)	0.03295 (17)
O1	0.20027 (12)	0.3810 (2)	0.29654 (10)	0.0450 (4)
O2	0.23681 (12)	0.1547 (3)	0.41767 (10)	0.0474 (4)
O3	0.18272 (12)	0.0283 (3)	0.27266 (11)	0.0510 (4)
O4	0.60724 (15)	0.2317 (4)	0.50997 (11)	0.0690 (6)
O5	0.73452 (12)	0.1670 (3)	0.42879 (11)	0.0536 (4)
N1	0.63920 (14)	0.1926 (3)	0.43899 (12)	0.0391 (4)
C1	0.37637 (14)	0.1758 (2)	0.30284 (11)	0.0273 (4)
C2	0.45156 (15)	0.1798 (3)	0.37530 (12)	0.0303 (4)
H2A	0.4292	0.1829	0.4318	0.036*
C3	0.56002 (15)	0.1792 (3)	0.36215 (12)	0.0304 (4)
C4	0.59684 (16)	0.1725 (3)	0.27921 (13)	0.0341 (4)
H4A	0.6704	0.1693	0.2718	0.041*
C5	0.52059 (16)	0.1705 (3)	0.20791 (12)	0.0334 (4)
H5A	0.5440	0.1669	0.1517	0.040*
C6	0.40953 (16)	0.1740 (2)	0.21712 (12)	0.0298 (4)
C7	0.33117 (18)	0.1785 (3)	0.13663 (13)	0.0407 (5)
H7A	0.3704	0.1859	0.0853	0.061*
H7B	0.2850	0.2918	0.1389	0.061*
H7C	0.2880	0.0607	0.1343	0.061*
Mg1	0.0000	0.5000	0.5000	0.0303 (2)
O6	0.06045 (11)	0.6104 (2)	0.62010 (9)	0.0397 (3)
H6A	0.1194	0.6750	0.6244	0.048*
H6B	0.0264	0.5912	0.6653	0.048*
O7	−0.07588 (12)	0.7636 (2)	0.47663 (10)	0.0433 (4)
H7D	−0.0451	0.8545	0.4496	0.052*
H7E	−0.1384	0.7828	0.4939	0.052*
O8	0.12860 (11)	0.6132 (2)	0.43679 (10)	0.0434 (4)
H8A	0.1786	0.6777	0.4656	0.052*
H8C	0.1311	0.5949	0.3820	0.052*
O9	0.96141 (12)	0.5041 (2)	0.83248 (9)	0.0425 (4)
H9A	1.0248	0.5164	0.8160	0.051*
H9B	0.9222	0.5521	0.7894	0.051*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.0246 (3)	0.0428 (3)	0.0319 (3)	0.00019 (17)	0.00514 (18)	−0.00159 (17)
O1	0.0366 (8)	0.0517 (9)	0.0469 (8)	0.0128 (7)	0.0049 (6)	0.0029 (7)
O2	0.0356 (8)	0.0736 (11)	0.0348 (8)	0.0069 (7)	0.0128 (6)	0.0052 (7)
O3	0.0370 (8)	0.0603 (10)	0.0557 (10)	−0.0152 (7)	0.0044 (7)	−0.0116 (8)
O4	0.0539 (10)	0.1167 (17)	0.0351 (9)	0.0066 (11)	−0.0041 (7)	−0.0142 (10)
O5	0.0303 (8)	0.0704 (11)	0.0584 (10)	−0.0069 (7)	−0.0056 (7)	0.0028 (8)
N1	0.0357 (9)	0.0407 (9)	0.0397 (9)	−0.0037 (7)	−0.0034 (7)	0.0024 (7)
C1	0.0265 (8)	0.0277 (8)	0.0283 (8)	0.0004 (6)	0.0060 (7)	−0.0007 (6)
C2	0.0317 (9)	0.0334 (9)	0.0266 (8)	−0.0008 (7)	0.0073 (7)	−0.0005 (6)
C3	0.0296 (9)	0.0306 (9)	0.0308 (9)	−0.0012 (7)	0.0012 (7)	0.0001 (7)
C4	0.0300 (9)	0.0339 (9)	0.0398 (10)	0.0003 (7)	0.0114 (8)	0.0010 (7)
C5	0.0386 (10)	0.0337 (9)	0.0296 (9)	0.0000 (7)	0.0127 (8)	−0.0003 (7)
C6	0.0360 (9)	0.0257 (8)	0.0279 (9)	0.0006 (7)	0.0044 (7)	−0.0005 (6)
C7	0.0460 (12)	0.0469 (11)	0.0283 (9)	0.0017 (9)	−0.0010 (8)	−0.0004 (8)
Mg1	0.0269 (4)	0.0354 (5)	0.0288 (4)	0.0001 (3)	0.0037 (3)	−0.0018 (3)
O6	0.0391 (8)	0.0450 (8)	0.0341 (7)	−0.0028 (6)	−0.0014 (6)	−0.0039 (6)
O7	0.0413 (8)	0.0456 (8)	0.0449 (8)	0.0110 (7)	0.0158 (6)	0.0088 (7)
O8	0.0350 (7)	0.0535 (9)	0.0430 (8)	−0.0110 (6)	0.0104 (6)	−0.0114 (7)
O9	0.0393 (8)	0.0484 (9)	0.0397 (8)	0.0064 (6)	0.0033 (6)	0.0055 (6)

Geometric parameters (Å, º)

S1—O2	1.4458 (16)	C7—H7A	0.9600
S1—O3	1.4510 (16)	C7—H7B	0.9600
S1—O1	1.4610 (16)	C7—H7C	0.9600
S1—O1	1.4610 (16)	Mg1—O7	2.0360 (15)
S1—C1	1.7807 (18)	Mg1—O7^i	2.0360 (15)
O4—N1	1.216 (3)	Mg1—O6	2.0635 (14)
O5—N1	1.219 (2)	Mg1—O6^i	2.0635 (14)
N1—C3	1.469 (2)	Mg1—O8^i	2.0813 (14)
C1—C2	1.386 (3)	Mg1—O8	2.0813 (14)
C1—C6	1.407 (2)	O6—H6A	0.8500
C2—C3	1.378 (3)	O6—H6B	0.8499
C2—H2A	0.9300	O7—H7D	0.8500
C3—C4	1.385 (3)	O7—H7E	0.8500
C4—C5	1.381 (3)	O8—H8A	0.8500
C4—H4A	0.9300	O8—H8C	0.8500
C5—C6	1.397 (3)	O9—H9A	0.8500
C5—H5A	0.9300	O9—H9B	0.8500
C6—C7	1.502 (3)
O2—S1—O3	113.15 (10)	C5—C6—C7	119.52 (17)
O2—S1—O1	112.49 (10)	C1—C6—C7	122.87 (18)
O3—S1—O1	112.69 (10)	C6—C7—H7A	109.5
O2—S1—O1	112.49 (10)	C6—C7—H7B	109.5
O3—S1—O1	112.69 (10)	H7A—C7—H7B	109.5
O2—S1—C1	105.31 (9)	C6—C7—H7C	109.5
O3—S1—C1	107.11 (9)	H7A—C7—H7C	109.5
O1—S1—C1	105.33 (8)	H7B—C7—H7C	109.5
O1—S1—C1	105.33 (8)	O7—Mg1—O7^i	180.00 (8)
O5—N1—O4	122.64 (18)	O7—Mg1—O6	88.05 (6)
O5—N1—C3	118.63 (18)	O7^i—Mg1—O6	91.95 (6)
O4—N1—C3	118.73 (18)	O6—Mg1—O6^i	180.0
C2—C1—C6	120.95 (16)	O7—Mg1—O8^i	92.48 (6)
C2—C1—S1	116.69 (13)	O6—Mg1—O8^i	87.43 (6)
C6—C1—S1	122.30 (14)	O7—Mg1—O8	87.52 (6)
C3—C2—C1	118.85 (16)	O6—Mg1—O8	92.57 (6)
C3—C2—H2A	120.6	O8^i—Mg1—O8	180.0
C1—C2—H2A	120.6	Mg1—O6—H6A	120.0
C2—C3—C4	122.44 (17)	Mg1—O6—H6B	120.0
C2—C3—N1	118.57 (17)	H6A—O6—H6B	120.0
C4—C3—N1	118.96 (18)	Mg1—O7—H7D	120.0
C5—C4—C3	117.76 (18)	Mg1—O7—H7E	120.0
C5—C4—H4A	121.1	H7D—O7—H7E	120.0
C3—C4—H4A	121.1	Mg1—O8—H8A	120.2
C4—C5—C6	122.37 (17)	Mg1—O8—H8C	119.8
C4—C5—H5A	118.8	H8A—O8—H8C	120.0
C6—C5—H5A	118.8	H9A—O9—H9B	102.4
C5—C6—C1	117.61 (17)

Symmetry code: (i) −x, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O6—H6A···O5^ii	0.85	2.31	3.103 (2)	155
O7—H7D···O9^iii	0.85	2.04	2.779 (2)	145
O7—H7E···O2^i	0.85	1.94	2.731 (2)	153
O8—H8A···O5^ii	0.85	2.14	2.955 (2)	160
O8—H8C···O1	0.85	2.18	2.862 (2)	138
O9—H9A···O3^iv	0.85	2.14	2.976 (2)	166
O9—H9B···O1^ii	0.85	1.97	2.801 (2)	164

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x−1, −y+3/2, z−1/2; (iv) x+1, −y+1/2, z+1/2.