Hexaaqua-magnesium(II) bis-{5-[3-(1H-tetra-zol-5-yl)phen-yl]tetra-zolide} tetra-hydrate.

The asymmetric unit of the title compound, [Mg(H(2)O)(6)](C(8)H(5)N(8))(2)·4H(2)O, contains one half of the centrosymmetric dication, one anion and two water mol-ecules. The Mg(II) ion is coordinated by six water mol-ecules in a slightly distorted octa-hedral geometry. In the anion, the two five-membered heterocycles are twisted from the central benzene ring by 4.34 (11) and 3.20 (10)°. In the crystal, O-H⋯N, O-H⋯O and N-H⋯O hydrogen bonds generate a three-dimensional network.

Related literature

For background to tetra­zole-containing compounds, see: Zhao et al. (2008 ▶). For related structures, see: Lü (2008 ▶); Kostakis et al. (2009a ▶,b ▶).

Experimental

Crystal data

[Mg(H2O)6](C8H5N8)2·4H2O

M = 630.87

Monoclinic,

a = 7.3776 (12) Å

b = 16.038 (3) Å

c = 12.1787 (19) Å

β = 102.199 (2)°

V = 1408.5 (4) Å3

Z = 2

Mo Kα radiation

μ = 0.14 mm−1

T = 296 K

0.31 × 0.24 × 0.09 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2008 ▶) T min = 0.960, T max = 0.987

6895 measured reflections

2496 independent reflections

2033 reflections with I > 2σ(I)

R int = 0.023

Refinement

R[F 2 > 2σ(F 2)] = 0.043

wR(F 2) = 0.126

S = 1.06

2496 reflections

196 parameters

H-atom parameters constrained

Δρmax = 0.36 e Å−3

Δρmin = −0.46 e Å−3

Data collection: APEX2 (Bruker, 2008 ▶); cell refinement: SAINT (Bruker, 2008 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 (Farrugia, 1997 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812001250/cv5229sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812001250/cv5229Isup2.hkl

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

[Mg(H2O)6](C8H5N8)2·4H2O	F(000) = 660
Mr = 630.87	Dx = 1.488 Mg m−3Dm = 1.488 Mg m−3Dm measured by not measured
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2462 reflections
a = 7.3776 (12) Å	θ = 3.0–26.7°
b = 16.038 (3) Å	µ = 0.14 mm−1
c = 12.1787 (19) Å	T = 296 K
β = 102.199 (2)°	Block, colourless
V = 1408.5 (4) Å3	0.31 × 0.24 × 0.09 mm
Z = 2

Bruker APEXII CCD diffractometer	2496 independent reflections
Radiation source: fine-focus sealed tube	2033 reflections with I > 2σ(I)
graphite	Rint = 0.023
φ and ω scans	θmax = 25.1°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Bruker, 2008)	h = −6→8
Tmin = 0.960, Tmax = 0.987	k = −19→17
6895 measured reflections	l = −14→14

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)] = 0.043	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.126	H-atom parameters constrained
S = 1.06	w = 1/[σ2(Fo2) + (0.0669P)2 + 0.5848P] where P = (Fo2 + 2Fc2)/3
2496 reflections	(Δ/σ)max < 0.001
196 parameters	Δρmax = 0.36 e Å−3
0 restraints	Δρmin = −0.46 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	0.5000	0.0000	0.5000	0.0304 (3)
C1	0.7904 (3)	0.15136 (12)	−0.09794 (16)	0.0298 (4)
C2	0.8281 (3)	0.10454 (12)	0.00838 (16)	0.0297 (4)
C3	0.9335 (3)	0.14064 (13)	0.10478 (18)	0.0403 (5)
H3	0.9753	0.1952	0.1023	0.048*
C4	0.9768 (4)	0.09637 (14)	0.20399 (19)	0.0481 (6)
H4	1.0476	0.1211	0.2679	0.058*
C5	0.7649 (3)	0.02305 (12)	0.01326 (16)	0.0307 (4)
H5	0.6933	−0.0016	−0.0505	0.037*
C6	0.9152 (3)	0.01543 (14)	0.20876 (18)	0.0429 (5)
H6	0.9451	−0.0143	0.2757	0.051*
C7	0.8087 (3)	−0.02159 (12)	0.11354 (16)	0.0306 (4)
C8	0.7505 (3)	−0.10822 (12)	0.12182 (16)	0.0316 (4)
N1	0.6957 (3)	0.12118 (10)	−0.19549 (14)	0.0382 (4)
N2	0.7003 (3)	0.18189 (11)	−0.27055 (14)	0.0413 (5)
N3	0.7922 (3)	0.24562 (10)	−0.21978 (14)	0.0390 (4)
N4	0.8508 (2)	0.22850 (10)	−0.11037 (14)	0.0366 (4)
N5	0.7909 (3)	−0.15548 (10)	0.21375 (15)	0.0386 (4)
N6	0.7168 (3)	−0.23122 (11)	0.18397 (16)	0.0433 (5)
N7	0.6331 (3)	−0.23186 (11)	0.07931 (16)	0.0426 (5)
N8	0.6528 (2)	−0.15522 (10)	0.03918 (14)	0.0350 (4)
H8	0.6097	−0.1389	−0.0286	0.042*
O1	0.5231 (2)	0.12872 (9)	0.51251 (12)	0.0429 (4)
H1A	0.5065	0.1746	0.4769	0.064*
H1B	0.5592	0.1400	0.5819	0.064*
O2	0.2173 (2)	0.00747 (9)	0.46229 (14)	0.0488 (4)
H2A	0.1668	0.0466	0.4914	0.073*
H2B	0.1493	−0.0367	0.4605	0.073*
O3	0.5006 (3)	−0.00392 (9)	0.67073 (12)	0.0502 (5)
H3A	0.5486	0.0092	0.7382	0.075*
H3B	0.4035	−0.0323	0.6713	0.075*
O4	0.5005 (2)	0.14487 (9)	0.18614 (12)	0.0431 (4)
H4A	0.4286	0.1770	0.2133	0.065*
H4B	0.6097	0.1676	0.2042	0.065*
O5	0.5296 (2)	0.37416 (9)	0.05607 (13)	0.0458 (4)
H5A	0.5036	0.3291	0.0216	0.069*
H5B	0.5769	0.3613	0.1249	0.069*

	U11	U22	U33	U12	U13	U23
Mg1	0.0341 (5)	0.0253 (5)	0.0291 (5)	−0.0006 (4)	0.0003 (4)	−0.0021 (4)
C1	0.0325 (10)	0.0248 (10)	0.0301 (10)	−0.0002 (8)	0.0018 (8)	−0.0012 (8)
C2	0.0327 (10)	0.0260 (10)	0.0294 (10)	0.0000 (8)	0.0039 (8)	−0.0004 (8)
C3	0.0515 (13)	0.0301 (11)	0.0355 (11)	−0.0112 (9)	0.0009 (10)	−0.0005 (9)
C4	0.0660 (15)	0.0393 (13)	0.0313 (11)	−0.0155 (11)	−0.0075 (11)	−0.0019 (10)
C5	0.0333 (10)	0.0275 (10)	0.0288 (10)	−0.0016 (8)	0.0011 (8)	−0.0033 (8)
C6	0.0571 (14)	0.0362 (12)	0.0303 (11)	−0.0057 (10)	−0.0023 (10)	0.0068 (9)
C7	0.0337 (10)	0.0251 (10)	0.0324 (10)	0.0011 (8)	0.0057 (8)	0.0011 (8)
C8	0.0355 (10)	0.0265 (10)	0.0317 (10)	0.0010 (8)	0.0047 (8)	0.0002 (8)
N1	0.0507 (11)	0.0283 (9)	0.0306 (9)	−0.0049 (8)	−0.0027 (8)	0.0021 (7)
N2	0.0546 (12)	0.0317 (10)	0.0320 (9)	−0.0031 (8)	−0.0036 (8)	0.0018 (8)
N3	0.0504 (11)	0.0303 (9)	0.0318 (9)	−0.0041 (8)	−0.0016 (8)	0.0032 (7)
N4	0.0479 (10)	0.0279 (9)	0.0305 (9)	−0.0054 (8)	0.0001 (8)	0.0024 (7)
N5	0.0485 (11)	0.0286 (9)	0.0355 (9)	−0.0012 (8)	0.0018 (8)	0.0040 (7)
N6	0.0545 (11)	0.0287 (10)	0.0432 (11)	−0.0044 (8)	0.0023 (9)	0.0043 (8)
N7	0.0517 (11)	0.0288 (10)	0.0445 (11)	−0.0041 (8)	0.0039 (9)	0.0003 (8)
N8	0.0444 (10)	0.0267 (9)	0.0317 (9)	−0.0027 (7)	0.0027 (8)	0.0012 (7)
O1	0.0627 (10)	0.0246 (8)	0.0331 (8)	0.0012 (7)	−0.0083 (7)	0.0011 (6)
O2	0.0354 (8)	0.0437 (10)	0.0649 (11)	−0.0002 (7)	0.0050 (8)	−0.0130 (8)
O3	0.0754 (12)	0.0427 (9)	0.0300 (8)	−0.0199 (8)	0.0052 (8)	−0.0035 (7)
O4	0.0500 (9)	0.0369 (9)	0.0406 (8)	0.0009 (7)	0.0055 (7)	−0.0070 (7)
O5	0.0583 (10)	0.0314 (8)	0.0428 (9)	−0.0052 (7)	0.0000 (8)	0.0009 (7)

Mg1—O2	2.0425 (15)	C7—C8	1.464 (3)
Mg1—O2i	2.0425 (15)	C8—N5	1.332 (3)
Mg1—O1	2.0744 (14)	C8—N8	1.340 (3)
Mg1—O1i	2.0744 (14)	N1—N2	1.341 (2)
Mg1—O3	2.0793 (15)	N2—N3	1.308 (2)
Mg1—O3i	2.0793 (15)	N3—N4	1.340 (2)
Mg1—H3B	2.3995	N5—N6	1.350 (2)
C1—N4	1.334 (2)	N6—N7	1.294 (3)
C1—N1	1.335 (3)	N7—N8	1.342 (2)
C1—C2	1.472 (3)	N8—H8	0.8600
C2—C3	1.390 (3)	O1—H1A	0.8500
C2—C5	1.393 (3)	O1—H1B	0.8501
C3—C4	1.379 (3)	O2—H2A	0.8454
C3—H3	0.9300	O2—H2B	0.8653
C4—C6	1.381 (3)	O3—H3A	0.8500
C4—H4	0.9300	O3—H3B	0.8500
C5—C7	1.393 (3)	O4—H4A	0.8555
C5—H5	0.9300	O4—H4B	0.8695
C6—C7	1.389 (3)	O5—H5A	0.8375
C6—H6	0.9300	O5—H5B	0.8620
O2—Mg1—O2i	180.0	C2—C5—C7	120.11 (18)
O2—Mg1—O1	91.28 (6)	C2—C5—H5	119.9
O2i—Mg1—O1	88.72 (6)	C7—C5—H5	119.9
O2—Mg1—O1i	88.72 (6)	C4—C6—C7	119.99 (19)
O2i—Mg1—O1i	91.28 (6)	C4—C6—H6	120.0
O1—Mg1—O1i	180.0	C7—C6—H6	120.0
O2—Mg1—O3	90.74 (7)	C6—C7—C5	119.84 (19)
O2i—Mg1—O3	89.26 (7)	C6—C7—C8	118.06 (18)
O1—Mg1—O3	88.51 (6)	C5—C7—C8	122.08 (18)
O1i—Mg1—O3	91.49 (6)	N5—C8—N8	107.48 (17)
O2—Mg1—O3i	89.26 (7)	N5—C8—C7	125.53 (18)
O2i—Mg1—O3i	90.74 (7)	N8—C8—C7	126.96 (18)
O1—Mg1—O3i	91.49 (6)	C1—N1—N2	105.03 (16)
O1i—Mg1—O3i	88.51 (6)	N3—N2—N1	109.31 (16)
O3—Mg1—O3i	180.0	N2—N3—N4	109.65 (16)
O2—Mg1—H3B	74.4	C1—N4—N3	104.93 (16)
O2i—Mg1—H3B	105.6	C8—N5—N6	106.28 (17)
O1—Mg1—H3B	100.7	N7—N6—N5	110.72 (16)
O1i—Mg1—H3B	79.3	N6—N7—N8	106.59 (16)
O3—Mg1—H3B	20.3	C8—N8—N7	108.93 (16)
O3i—Mg1—H3B	159.7	C8—N8—H8	125.5
N4—C1—N1	111.08 (17)	N7—N8—H8	125.5
N4—C1—C2	124.57 (17)	Mg1—O1—H1A	145.5
N1—C1—C2	124.32 (18)	Mg1—O1—H1B	106.7
C3—C2—C5	119.16 (18)	H1A—O1—H1B	107.7
C3—C2—C1	119.90 (18)	Mg1—O2—H2A	117.9
C5—C2—C1	120.90 (17)	Mg1—O2—H2B	121.1
C4—C3—C2	120.65 (19)	H2A—O2—H2B	108.4
C4—C3—H3	119.7	Mg1—O3—H3A	150.7
C2—C3—H3	119.7	Mg1—O3—H3B	101.6
C3—C4—C6	120.2 (2)	H3A—O3—H3B	107.7
C3—C4—H4	119.9	H4A—O4—H4B	105.4
C6—C4—H4	119.9	H5A—O5—H5B	106.4

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5B···N5ii	0.86	2.02	2.876 (2)	172
O5—H5A···N7iii	0.84	2.11	2.921 (2)	164
O4—H4B···N6ii	0.87	2.32	3.067 (2)	144
O4—H4A···N3iv	0.86	1.89	2.739 (2)	174
O3—H3A···N1v	0.85	2.16	2.786 (2)	130
O2—H2B···O5vi	0.87	1.93	2.787 (2)	172
O2—H2A···O5iv	0.85	1.90	2.737 (2)	173
O1—H1B···N2v	0.85	1.99	2.821 (2)	164
O1—H1A···N4iv	0.85	2.09	2.880 (2)	156
N8—H8···O4iii	0.86	1.92	2.743 (2)	159

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H5B⋯N5i	0.86	2.02	2.876 (2)	172
O5—H5A⋯N7ii	0.84	2.11	2.921 (2)	164
O4—H4B⋯N6i	0.87	2.32	3.067 (2)	144
O4—H4A⋯N3iii	0.86	1.89	2.739 (2)	174
O3—H3A⋯N1iv	0.85	2.16	2.786 (2)	130
O2—H2B⋯O5v	0.87	1.93	2.787 (2)	172
O2—H2A⋯O5iii	0.85	1.90	2.737 (2)	173
O1—H1B⋯N2iv	0.85	1.99	2.821 (2)	164
O1—H1A⋯N4iii	0.85	2.09	2.880 (2)	156
N8—H8⋯O4ii	0.86	1.92	2.743 (2)	159

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