Tetra-aqua-bis-(tetra-zolido-κN)magnesium.

In the crystal structure of the title compound, [Mg(CHN(4))(2)(H(2)O)(4)], the Mg(II) atom is six-coordinated by two N atoms from two tetra-zolide anions and four O atoms from four coordinated water mol-ecules in a slightly distorted octa-hedral geometry. The Mg atom is located on centres of inversion whereas the tetra-zolide anion and the water mol-ecules occupy general positions. The crystal packing is stabilized by intermolecular O-H⋯N hydrogen bonding between the tetra-zolide anions and the coordinated water mol-ecules.

Related literature

For metal complexes with tetra­zolide anions, see: Zhang et al. (2007 ▶); He et al. (2006 ▶).

Experimental

Crystal data

[Mg(CHN4)2(H2O)4]

M = 234.49

Monoclinic,

a = 5.7570 (19) Å

b = 11.638 (4) Å

c = 6.963 (2) Å

β = 99.785 (5)°

V = 459.7 (3) Å3

Z = 2

Mo Kα radiation

μ = 0.21 mm−1

T = 173 K

0.36 × 0.28 × 0.22 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 1998 ▶) T min = 0.929, T max = 0.955

1806 measured reflections

792 independent reflections

709 reflections with I > 2σ(I)

R int = 0.015

Refinement

R[F 2 > 2σ(F 2)] = 0.033

wR(F 2) = 0.097

S = 1.01

792 reflections

86 parameters

6 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.35 e Å−3

Δρmin = −0.25 e Å−3

Data collection: SMART (Bruker, 1998 ▶); cell refinement: SAINT (Bruker, 1998 ▶); 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/S1600536810027625/nc2193sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810027625/nc2193Isup2.hkl

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

[Mg(CHN4)2(H2O)4]	F(000) = 244
Mr = 234.49	Dx = 1.694 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 1468 reflections
a = 5.7570 (19) Å	θ = 3.5–26.9°
b = 11.638 (4) Å	µ = 0.21 mm−1
c = 6.963 (2) Å	T = 173 K
β = 99.785 (5)°	Block, colorless
V = 459.7 (3) Å3	0.36 × 0.28 × 0.22 mm
Z = 2

Bruker SMART CCD area-detector diffractometer	792 independent reflections
Radiation source: fine-focus sealed tube	709 reflections with I > 2σ(I)
graphite	Rint = 0.015
phi and ω scans	θmax = 25.0°, θmin = 3.5°
Absorption correction: multi-scan (SADABS; Bruker, 1998)	h = −5→6
Tmin = 0.929, Tmax = 0.955	k = −13→12
1806 measured reflections	l = −7→8

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)] = 0.033	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.097	H atoms treated by a mixture of independent and constrained refinement
S = 1.01	w = 1/[σ2(Fo2) + (0.0716P)2 + 0.1838P] where P = (Fo2 + 2Fc2)/3
792 reflections	(Δ/σ)max < 0.001
86 parameters	Δρmax = 0.35 e Å−3
6 restraints	Δρmin = −0.25 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	0.5000	0.0000	0.0139 (3)
N1	0.8863 (2)	0.31027 (12)	0.0878 (2)	0.0188 (4)
N2	0.6554 (2)	0.32630 (12)	0.02230 (19)	0.0154 (4)
C1	0.5683 (3)	0.22168 (15)	−0.0099 (2)	0.0184 (4)
H1	0.4070	0.2058	−0.0575	0.022*
N4	0.7331 (2)	0.14132 (12)	0.0322 (2)	0.0199 (4)
O1	0.2683 (2)	0.45460 (11)	0.18011 (19)	0.0187 (3)
O2	0.7258 (2)	0.54196 (11)	0.25064 (18)	0.0196 (4)
N3	0.9328 (3)	0.20068 (12)	0.0938 (2)	0.0200 (4)
H2A	0.729 (4)	0.4945 (18)	0.341 (3)	0.033 (6)*
H1A	0.256 (4)	0.5042 (18)	0.260 (3)	0.037 (7)*
H1B	0.136 (4)	0.417 (2)	0.150 (3)	0.043 (7)*
H2B	0.819 (4)	0.594 (2)	0.293 (4)	0.045 (7)*

	U11	U22	U33	U12	U13	U23
Mg1	0.0152 (4)	0.0058 (5)	0.0200 (5)	−0.0001 (3)	0.0007 (3)	−0.0002 (3)
N1	0.0187 (8)	0.0104 (8)	0.0262 (8)	0.0028 (6)	0.0011 (6)	0.0006 (6)
N2	0.0170 (7)	0.0095 (8)	0.0194 (8)	0.0003 (6)	0.0017 (6)	−0.0003 (5)
C1	0.0192 (8)	0.0115 (9)	0.0235 (9)	−0.0005 (7)	0.0006 (7)	−0.0002 (7)
N4	0.0242 (8)	0.0090 (8)	0.0255 (9)	0.0007 (6)	0.0015 (6)	−0.0007 (6)
O1	0.0201 (7)	0.0106 (7)	0.0260 (7)	−0.0027 (5)	0.0053 (5)	−0.0036 (5)
O2	0.0237 (7)	0.0105 (7)	0.0221 (7)	−0.0051 (5)	−0.0034 (5)	0.0019 (5)
N3	0.0227 (8)	0.0108 (7)	0.0256 (8)	0.0026 (6)	0.0014 (6)	−0.0002 (6)

Mg1—O1i	2.0492 (13)	N2—C1	1.321 (2)
Mg1—O1	2.0492 (13)	C1—N4	1.329 (2)
Mg1—O2i	2.0499 (13)	C1—H1	0.9500
Mg1—O2	2.0499 (13)	N4—N3	1.347 (2)
Mg1—N2	2.2053 (15)	O1—H1A	0.812 (19)
Mg1—N2i	2.2053 (15)	O1—H1B	0.876 (19)
N1—N3	1.302 (2)	O2—H2A	0.83 (2)
N1—N2	1.343 (2)	O2—H2B	0.83 (2)
O1i—Mg1—O1	180.00 (7)	N3—N1—N2	109.45 (13)
O1i—Mg1—O2i	85.69 (6)	C1—N2—N1	104.74 (13)
O1—Mg1—O2i	94.31 (6)	C1—N2—Mg1	134.05 (11)
O1i—Mg1—O2	94.31 (6)	N1—N2—Mg1	121.16 (10)
O1—Mg1—O2	85.69 (6)	N2—C1—N4	112.04 (15)
O2i—Mg1—O2	180.00 (7)	N2—C1—H1	124.0
O1i—Mg1—N2	88.91 (5)	N4—C1—H1	124.0
O1—Mg1—N2	91.09 (5)	C1—N4—N3	104.34 (15)
O2i—Mg1—N2	91.86 (5)	Mg1—O1—H1A	112.3 (16)
O2—Mg1—N2	88.14 (5)	Mg1—O1—H1B	128.1 (16)
O1i—Mg1—N2i	91.09 (5)	H1A—O1—H1B	110 (2)
O1—Mg1—N2i	88.91 (5)	Mg1—O2—H2A	114.5 (16)
O2i—Mg1—N2i	88.14 (5)	Mg1—O2—H2B	139.2 (17)
O2—Mg1—N2i	91.86 (5)	H2A—O2—H2B	106 (2)
N2—Mg1—N2i	180.0	N1—N3—N4	109.42 (14)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2B···N3ii	0.83 (2)	1.96 (2)	2.7797 (19)	173 (2)
O1—H1B···N1iii	0.88 (2)	1.89 (2)	2.755 (2)	169 (2)
O1—H1A···N4iv	0.81 (2)	2.15 (2)	2.956 (2)	173 (2)
O2—H2A···N4v	0.83 (2)	2.06 (2)	2.892 (2)	171 (2)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2—H2B⋯N3i	0.83 (2)	1.96 (2)	2.7797 (19)	173 (2)
O1—H1B⋯N1ii	0.88 (2)	1.89 (2)	2.755 (2)	169 (2)
O1—H1A⋯N4iii	0.81 (2)	2.15 (2)	2.956 (2)	173 (2)
O2—H2A⋯N4iv	0.83 (2)	2.06 (2)	2.892 (2)	171 (2)

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