Hexaaqua-magnesium(II) bis-{[2-(1-phenyl-1H-tetra-zol-5-yl)sulfan-yl]acetate}.

The asymmetric unit of the title compound, [Mg(H(2)O)(6)](C(9)H(7)N(4)O(2)S)(2), contains one-half of a [Mg(H(2)O)(6)](2+) cation ( symmetry) and one uncoordinated 2-[(1-phenyl-1H-tetra-zol-5-yl)sulfan-yl]acetate anion. The Mg(II) cation is coordinated by six water mol-ecules, exhibiting a slightly distorted octa-hedral coordination. A two-dimensional network parallel to (001) is formed via extensive hydrogen-bonding inter-actions involving the water mol-ecules as donors and the tetra-zole N and carboxyl-ate O atoms of the anion as acceptors. The shortest distance between two adjacent parallel benzene rings is 3.315 (2) Å. The dihedral angle between the benzene ring and the tetra-zole ring is 40.98 (2)°.

Related literature

For general background, see: He et al. (2005 ▶); Yang et al. (2008 ▶). For synthetic details, see: D’Amico et al. (1957 ▶). For related structures with [Mg(H2O)6]2+ cations, see: Zhang et al. (2006 ▶); Zhou et al. (2008 ▶).

Experimental

Crystal data

[Mg(H2O)6](C9H7N4O2S)2

M = 602.92

Triclinic,

a = 6.8380 (14) Å

b = 7.5220 (15) Å

c = 13.556 (3) Å

α = 92.57 (3)°

β = 99.14 (3)°

γ = 100.07 (3)°

V = 675.9 (2) Å3

Z = 1

Mo Kα radiation

μ = 0.29 mm−1

T = 293 K

0.25 × 0.13 × 0.08 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.806, T max = 0.931

3914 measured reflections

2347 independent reflections

1867 reflections with I > 2σ(I)

R int = 0.026

Refinement

R[F 2 > 2σ(F 2)] = 0.047

wR(F 2) = 0.122

S = 1.02

2347 reflections

202 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.25 e Å−3

Δρmin = −0.30 e Å−3

Data collection: SMART (Bruker, 2001 ▶); cell refinement: SAINT (Bruker, 2001 ▶); 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 I, global. DOI: 10.1107/S1600536810016983/wm2320sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810016983/wm2320Isup2.hkl

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

[Mg(H2O)6](C9H7N4O2S)2	Z = 1
Mr = 602.92	F(000) = 314.0
Triclinic, P1	Dx = 1.481 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 6.8380 (14) Å	Cell parameters from 1867 reflections
b = 7.5220 (15) Å	θ = 2.0–25.0°
c = 13.556 (3) Å	µ = 0.29 mm−1
α = 92.57 (3)°	T = 293 K
β = 99.14 (3)°	Prism, colourless
γ = 100.07 (3)°	0.25 × 0.13 × 0.08 mm
V = 675.9 (2) Å3

Bruker SMART CCD area-detector diffractometer	2347 independent reflections
Radiation source: fine-focus sealed tube	1867 reflections with I > 2σ(I)
graphite	Rint = 0.026
phi and ω scans	θmax = 25.0°, θmin = 3.1°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −8→7
Tmin = 0.806, Tmax = 0.931	k = −8→8
3914 measured reflections	l = −16→16

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)] = 0.047	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.122	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ2(Fo2) + (0.067P)2 + 0.250P] where P = (Fo2 + 2Fc2)/3
2347 reflections	(Δ/σ)max < 0.001
202 parameters	Δρmax = 0.25 e Å−3
0 restraints	Δρmin = −0.30 e Å−3

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

	x	y	z	Uiso*/Ueq
Mg1	1.0000	0.0000	1.0000	0.0290 (3)
C1	0.5668 (4)	0.3487 (4)	0.8626 (2)	0.0316 (6)
C2	0.4066 (4)	0.4641 (4)	0.8376 (2)	0.0334 (7)
H2A	0.4655	0.5792	0.8155	0.040*
H2B	0.3472	0.4874	0.8962	0.040*
C3	0.0428 (4)	0.4804 (4)	0.72657 (19)	0.0292 (6)
C4	−0.1942 (4)	0.3060 (4)	0.5768 (2)	0.0321 (7)
C5	−0.1784 (4)	0.1299 (4)	0.5934 (2)	0.0393 (7)
H5	−0.1309	0.0985	0.6572	0.047*
C6	−0.2343 (4)	0.0001 (4)	0.5137 (3)	0.0491 (9)
H6A	−0.2206	−0.1191	0.5232	0.059*
C7	−0.3105 (5)	0.0470 (5)	0.4198 (2)	0.0503 (9)
H7A	−0.3477	−0.0407	0.3664	0.060*
C8	−0.3314 (5)	0.2215 (5)	0.4051 (2)	0.0526 (9)
H8A	−0.3861	0.2511	0.3420	0.063*
C9	−0.2721 (5)	0.3546 (4)	0.4831 (2)	0.0431 (8)
H9A	−0.2842	0.4740	0.4730	0.052*
N1	−0.1273 (3)	0.4464 (3)	0.65654 (16)	0.0326 (6)
N2	−0.2303 (4)	0.5835 (4)	0.66553 (19)	0.0449 (7)
N3	−0.1245 (4)	0.6943 (4)	0.73682 (19)	0.0465 (7)
N4	0.0470 (4)	0.6354 (3)	0.77710 (17)	0.0364 (6)
O1	0.5227 (3)	0.1854 (3)	0.83268 (16)	0.0427 (6)
O2	0.7301 (3)	0.4261 (3)	0.91271 (18)	0.0550 (7)
O3	1.0502 (3)	0.2699 (3)	0.97908 (17)	0.0371 (5)
O4	1.2154 (4)	−0.0513 (3)	0.91404 (18)	0.0453 (6)
O5	0.7751 (3)	−0.0466 (3)	0.87611 (17)	0.0465 (6)
S1	0.21753 (11)	0.33953 (10)	0.73900 (5)	0.0384 (2)
H5B	0.700 (5)	0.027 (5)	0.857 (2)	0.050 (10)*
H3B	1.122 (5)	0.338 (5)	1.016 (3)	0.048 (11)*
H5A	0.793 (6)	−0.110 (5)	0.827 (3)	0.069 (12)*
H4B	1.194 (6)	−0.160 (6)	0.877 (3)	0.088 (14)*
H4A	1.291 (6)	0.020 (5)	0.893 (3)	0.058 (13)*
H3A	0.935 (8)	0.313 (7)	0.944 (4)	0.13 (2)*

	U11	U22	U33	U12	U13	U23
Mg1	0.0306 (7)	0.0222 (6)	0.0334 (7)	0.0083 (5)	0.0007 (5)	−0.0019 (5)
C1	0.0297 (15)	0.0306 (15)	0.0319 (14)	0.0047 (12)	−0.0013 (12)	0.0008 (12)
C2	0.0324 (16)	0.0308 (14)	0.0343 (15)	0.0082 (12)	−0.0033 (12)	−0.0029 (12)
C3	0.0292 (15)	0.0322 (15)	0.0266 (13)	0.0097 (12)	0.0018 (11)	−0.0003 (12)
C4	0.0255 (15)	0.0358 (16)	0.0339 (15)	0.0065 (12)	0.0024 (11)	−0.0041 (12)
C5	0.0311 (16)	0.0384 (17)	0.0465 (17)	0.0091 (13)	−0.0016 (13)	0.0013 (14)
C6	0.0349 (18)	0.0360 (17)	0.073 (2)	0.0084 (14)	0.0021 (16)	−0.0108 (16)
C7	0.0375 (18)	0.057 (2)	0.053 (2)	0.0069 (15)	0.0059 (15)	−0.0239 (17)
C8	0.051 (2)	0.069 (2)	0.0327 (16)	0.0058 (17)	−0.0001 (14)	−0.0053 (16)
C9	0.0505 (19)	0.0411 (17)	0.0350 (16)	0.0109 (14)	−0.0037 (14)	0.0036 (14)
N1	0.0326 (13)	0.0342 (13)	0.0319 (12)	0.0148 (10)	−0.0002 (10)	−0.0021 (10)
N2	0.0429 (15)	0.0470 (15)	0.0463 (15)	0.0262 (12)	−0.0046 (12)	−0.0083 (13)
N3	0.0496 (16)	0.0457 (16)	0.0458 (15)	0.0250 (13)	−0.0013 (12)	−0.0113 (13)
N4	0.0380 (14)	0.0347 (13)	0.0375 (13)	0.0167 (11)	0.0007 (11)	−0.0051 (11)
O1	0.0356 (12)	0.0297 (11)	0.0581 (13)	0.0117 (9)	−0.0097 (10)	−0.0065 (10)
O2	0.0371 (13)	0.0327 (12)	0.0827 (17)	0.0054 (9)	−0.0239 (12)	−0.0032 (11)
O3	0.0390 (13)	0.0231 (10)	0.0454 (12)	0.0059 (9)	−0.0035 (10)	−0.0018 (10)
O4	0.0471 (15)	0.0331 (12)	0.0552 (14)	−0.0001 (11)	0.0188 (12)	−0.0099 (11)
O5	0.0509 (14)	0.0469 (14)	0.0413 (13)	0.0279 (11)	−0.0094 (10)	−0.0129 (11)
S1	0.0359 (4)	0.0357 (4)	0.0410 (4)	0.0180 (3)	−0.0097 (3)	−0.0103 (3)

Mg1—O3i	2.039 (2)	C5—C6	1.383 (4)
Mg1—O3	2.039 (2)	C5—H5	0.9300
Mg1—O5i	2.061 (2)	C6—C7	1.382 (5)
Mg1—O5	2.061 (2)	C6—H6A	0.9300
Mg1—O4	2.093 (2)	C7—C8	1.365 (5)
Mg1—O4i	2.093 (2)	C7—H7A	0.9300
C1—O2	1.242 (3)	C8—C9	1.383 (4)
C1—O1	1.246 (3)	C8—H8A	0.9300
C1—C2	1.519 (4)	C9—H9A	0.9300
C2—S1	1.803 (3)	N1—N2	1.358 (3)
C2—H2A	0.9700	N2—N3	1.284 (3)
C2—H2B	0.9700	N3—N4	1.367 (3)
C3—N4	1.319 (3)	O3—H3B	0.75 (4)
C3—N1	1.358 (3)	O3—H3A	0.97 (6)
C3—S1	1.725 (3)	O4—H4B	0.91 (5)
C4—C5	1.373 (4)	O4—H4A	0.77 (4)
C4—C9	1.388 (4)	O5—H5B	0.84 (4)
C4—N1	1.438 (3)	O5—H5A	0.84 (4)
O3i—Mg1—O3	180.000 (1)	C4—C5—H5	120.6
O3i—Mg1—O5i	90.36 (10)	C6—C5—H5	120.6
O3—Mg1—O5i	89.64 (10)	C7—C6—C5	120.1 (3)
O3i—Mg1—O5	89.64 (10)	C7—C6—H6A	119.9
O3—Mg1—O5	90.36 (10)	C5—C6—H6A	119.9
O5i—Mg1—O5	180.000 (1)	C8—C7—C6	120.4 (3)
O3i—Mg1—O4	87.11 (10)	C8—C7—H7A	119.8
O3—Mg1—O4	92.89 (10)	C6—C7—H7A	119.8
O5i—Mg1—O4	88.33 (10)	C7—C8—C9	120.6 (3)
O5—Mg1—O4	91.67 (10)	C7—C8—H8A	119.7
O3i—Mg1—O4i	92.89 (10)	C9—C8—H8A	119.7
O3—Mg1—O4i	87.11 (10)	C8—C9—C4	118.5 (3)
O5i—Mg1—O4i	91.67 (10)	C8—C9—H9A	120.8
O5—Mg1—O4i	88.33 (10)	C4—C9—H9A	120.8
O4—Mg1—O4i	180.000 (1)	N2—N1—C3	108.3 (2)
O2—C1—O1	125.7 (3)	N2—N1—C4	120.9 (2)
O2—C1—C2	116.6 (2)	C3—N1—C4	130.5 (2)
O1—C1—C2	117.6 (2)	N3—N2—N1	106.2 (2)
C1—C2—S1	107.16 (18)	N2—N3—N4	111.7 (2)
C1—C2—H2A	110.3	C3—N4—N3	105.8 (2)
S1—C2—H2A	110.3	Mg1—O3—H3B	123 (3)
C1—C2—H2B	110.3	Mg1—O3—H3A	115 (3)
S1—C2—H2B	110.3	H3B—O3—H3A	115 (4)
H2A—C2—H2B	108.5	Mg1—O4—H4B	119 (3)
N4—C3—N1	108.1 (2)	Mg1—O4—H4A	127 (3)
N4—C3—S1	129.0 (2)	H4B—O4—H4A	111 (4)
N1—C3—S1	122.93 (19)	Mg1—O5—H5B	125 (2)
C5—C4—C9	121.5 (3)	Mg1—O5—H5A	118 (3)
C5—C4—N1	120.5 (2)	H5B—O5—H5A	110 (3)
C9—C4—N1	118.0 (3)	C3—S1—C2	100.91 (12)
C4—C5—C6	118.9 (3)
O2—C1—C2—S1	164.8 (2)	C5—C4—N1—N2	−142.3 (3)
O1—C1—C2—S1	−16.2 (3)	C9—C4—N1—N2	38.4 (4)
C9—C4—C5—C6	2.6 (4)	C5—C4—N1—C3	44.2 (4)
N1—C4—C5—C6	−176.6 (3)	C9—C4—N1—C3	−135.0 (3)
C4—C5—C6—C7	−2.0 (5)	C3—N1—N2—N3	0.7 (3)
C5—C6—C7—C8	−0.1 (5)	C4—N1—N2—N3	−174.0 (3)
C6—C7—C8—C9	1.6 (5)	N1—N2—N3—N4	−0.5 (4)
C7—C8—C9—C4	−1.0 (5)	N1—C3—N4—N3	0.3 (3)
C5—C4—C9—C8	−1.1 (5)	S1—C3—N4—N3	178.7 (2)
N1—C4—C9—C8	178.1 (3)	N2—N3—N4—C3	0.1 (4)
N4—C3—N1—N2	−0.7 (3)	N4—C3—S1—C2	−0.9 (3)
S1—C3—N1—N2	−179.1 (2)	N1—C3—S1—C2	177.1 (2)
N4—C3—N1—C4	173.4 (3)	C1—C2—S1—C3	176.0 (2)
S1—C3—N1—C4	−5.0 (4)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3A···O2	0.97 (5)	1.77 (6)	2.711 (3)	164 (5)
O3—H3B···O2ii	0.75 (4)	2.00 (4)	2.727 (3)	162 (4)
O4—H4A···O1iii	0.77 (4)	2.13 (4)	2.899 (3)	172 (4)
O4—H4B···N4iv	0.92 (4)	2.01 (4)	2.882 (3)	158 (4)
O5—H5A···N3iv	0.84 (4)	2.08 (4)	2.896 (4)	164 (4)
O5—H5B···O1	0.84 (4)	1.85 (4)	2.682 (3)	172 (3)

Table 1

Selected bond lengths (Å)

Mg1—O3	2.039 (2)
Mg1—O5	2.061 (2)
Mg1—O4	2.093 (2)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H3A⋯O2	0.97 (5)	1.77 (6)	2.711 (3)	164 (5)
O3—H3B⋯O2i	0.75 (4)	2.00 (4)	2.727 (3)	162 (4)
O4—H4A⋯O1ii	0.77 (4)	2.13 (4)	2.899 (3)	172 (4)
O4—H4B⋯N4iii	0.92 (4)	2.01 (4)	2.882 (3)	158 (4)
O5—H5A⋯N3iii	0.84 (4)	2.08 (4)	2.896 (4)	164 (4)
O5—H5B⋯O1	0.84 (4)	1.85 (4)	2.682 (3)	172 (3)

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