Diaqua-bis-[5-(1-oxidopyridin-1-ium-2-yl)-1,2,3,4-tetrazolido]manganese(II) di-hydrate.

In the title compound, [Mn(C(6)H(4)N(5)O)(2)(H(2)O)(2)]·2H(2)O, the Mn(II) ion is situated on an inversion centre and is coordinated by the O and N atoms of two bis-chelating 5-(2-pyridyl-1-oxide)tetra-zolate ligands and two O atoms of two water mol-ecules in a distorted octa-hedral geometry. All the water H atoms are involved in O-H⋯N and O-H⋯O hydrogen bonds with uncoordinated water O atoms and tetra-zole N atoms, which link the mol-ecules into a three-dimensional network.

Related literature

For backgroud to tetra­zolate derivatives in coordination chemistry, see: Jiang et al. (2007 ▶); Song et al. (2009 ▶); Zhang (2009) ▶. For related structures, see: Facchetti et al. (2004 ▶); Lin et al. (2005 ▶); Vrbova et al. (2000 ▶)

Experimental

Crystal data

[Mn(C6H4N5O)2(H2O)2]·2H2O

M = 451.29

Monoclinic,

a = 6.4808 (13) Å

b = 12.034 (2) Å

c = 12.787 (4) Å

β = 116.24 (2)°

V = 894.5 (4) Å3

Z = 2

Mo Kα radiation

μ = 0.80 mm−1

T = 293 K

0.10 × 0.10 × 0.08 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2000 ▶) T min = 0.925, T max = 0.939

7432 measured reflections

1579 independent reflections

1102 reflections with I > 2σ(I)

R int = 0.115

Refinement

R[F 2 > 2σ(F 2)] = 0.078

wR(F 2) = 0.133

S = 1.14

1579 reflections

133 parameters

H-atom parameters constrained

Δρmax = 0.39 e Å−3

Δρmin = −0.38 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/S1600536811001620/lx2180sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811001620/lx2180Isup2.hkl

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

[Mn(C6H4N5O)2(H2O)2]·2H2O	F(000) = 462
Mr = 451.29	Dx = 1.676 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 7005 reflections
a = 6.4808 (13) Å	θ = 3.1–27.6°
b = 12.034 (2) Å	µ = 0.80 mm−1
c = 12.787 (4) Å	T = 293 K
β = 116.24 (2)°	Block, yellow
V = 894.5 (4) Å3	0.10 × 0.10 × 0.08 mm
Z = 2

Bruker SMART CCD area-detector diffractometer	1579 independent reflections
Radiation source: fine-focus sealed tube	1102 reflections with I > 2σ(I)
graphite	Rint = 0.115
Detector resolution: 10.0 pixels mm-1	θmax = 25.0°, θmin = 3.4°
φ and ω scans	h = −7→7
Absorption correction: multi-scan (SADABS; Bruker, 2000)	k = −14→14
Tmin = 0.925, Tmax = 0.939	l = −15→15
7432 measured reflections

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)] = 0.078	Hydrogen site location: difference Fourier map
wR(F2) = 0.133	H-atom parameters constrained
S = 1.14	w = 1/[σ2(Fo2) + (0.0354P)2 + 1.2794P] where P = (Fo2 + 2Fc2)/3
1579 reflections	(Δ/σ)max < 0.001
133 parameters	Δρmax = 0.39 e Å−3
0 restraints	Δρmin = −0.38 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
Mn1	0.5000	0.5000	0.5000	0.0282 (3)
C1	0.4458 (9)	0.2469 (4)	0.4227 (4)	0.0260 (12)
C2	0.3159 (8)	0.2280 (4)	0.4903 (4)	0.0276 (12)
C3	0.2946 (10)	0.1223 (5)	0.5282 (5)	0.0406 (15)
H3	0.3648	0.0631	0.5099	0.049*
C4	0.1752 (11)	0.1017 (6)	0.5912 (5)	0.0531 (18)
H4	0.1668	0.0303	0.6168	0.064*
C5	0.0688 (10)	0.1883 (6)	0.6155 (5)	0.0508 (17)
H2	−0.0165	0.1759	0.6568	0.061*
C6	0.0860 (9)	0.2922 (5)	0.5800 (5)	0.0407 (15)
H1	0.0140	0.3510	0.5979	0.049*
N1	0.5349 (7)	0.3443 (3)	0.4111 (3)	0.0289 (10)
N2	0.6423 (7)	0.3211 (4)	0.3443 (4)	0.0338 (11)
N3	0.6179 (8)	0.2138 (4)	0.3188 (4)	0.0368 (12)
N4	0.4943 (7)	0.1654 (4)	0.3670 (4)	0.0346 (11)
N5	0.2085 (7)	0.3114 (4)	0.5179 (4)	0.0344 (11)
O1	0.2069 (6)	0.4131 (3)	0.4819 (4)	0.0491 (11)
O2	0.2698 (6)	0.5780 (3)	0.3322 (3)	0.0396 (10)
H2A	0.1657	0.5331	0.2904	0.048*
H2B	0.2775	0.6340	0.2925	0.048*
O3	0.8363 (6)	0.4852 (3)	0.2336 (3)	0.0447 (10)
H3A	0.7951	0.4450	0.2787	0.054*
H3B	0.7388	0.5334	0.2038	0.054*

	U11	U22	U33	U12	U13	U23
Mn1	0.0324 (7)	0.0249 (6)	0.0313 (7)	−0.0007 (6)	0.0178 (5)	−0.0026 (6)
C1	0.028 (3)	0.024 (3)	0.025 (3)	0.001 (2)	0.011 (3)	0.002 (2)
C2	0.027 (3)	0.027 (3)	0.027 (3)	0.003 (2)	0.011 (3)	−0.005 (2)
C3	0.053 (4)	0.037 (4)	0.040 (4)	−0.001 (3)	0.028 (3)	−0.002 (3)
C4	0.069 (5)	0.050 (4)	0.046 (4)	−0.012 (4)	0.030 (4)	0.000 (3)
C5	0.046 (4)	0.069 (5)	0.038 (4)	−0.010 (4)	0.019 (3)	0.005 (4)
C6	0.033 (3)	0.061 (4)	0.035 (4)	0.005 (3)	0.021 (3)	−0.014 (3)
N1	0.030 (2)	0.033 (3)	0.026 (2)	0.000 (2)	0.016 (2)	−0.003 (2)
N2	0.032 (3)	0.041 (3)	0.032 (3)	−0.001 (2)	0.018 (2)	−0.003 (2)
N3	0.038 (3)	0.042 (3)	0.034 (3)	0.003 (2)	0.019 (2)	−0.007 (2)
N4	0.043 (3)	0.032 (3)	0.035 (3)	−0.002 (2)	0.024 (3)	−0.009 (2)
N5	0.035 (3)	0.029 (3)	0.034 (3)	0.004 (2)	0.011 (2)	0.002 (2)
O1	0.043 (3)	0.038 (2)	0.076 (3)	−0.0019 (19)	0.035 (2)	0.000 (2)
O2	0.049 (2)	0.038 (2)	0.030 (2)	−0.0062 (19)	0.016 (2)	0.0060 (18)
O3	0.046 (2)	0.040 (2)	0.055 (3)	0.005 (2)	0.028 (2)	0.012 (2)

Mn1—O1	2.090 (4)	C4—H4	0.9300
Mn1—O1i	2.090 (4)	C5—C6	1.351 (8)
Mn1—O2	2.209 (3)	C5—H2	0.9300
Mn1—O2i	2.209 (3)	C6—N5	1.369 (6)
Mn1—N1	2.255 (4)	C6—H1	0.9300
Mn1—N1i	2.255 (4)	N1—N2	1.348 (5)
C1—N4	1.329 (6)	N2—N3	1.324 (6)
C1—N1	1.344 (6)	N3—N4	1.341 (6)
C1—C2	1.467 (7)	N5—O1	1.306 (5)
C2—N5	1.353 (6)	O2—H2A	0.8446
C2—C3	1.390 (7)	O2—H2B	0.8583
C3—C4	1.363 (7)	O3—H3A	0.8803
C3—H3	0.9300	O3—H3B	0.8172
C4—C5	1.359 (8)
O1—Mn1—O1i	180.0	C5—C4—C3	118.3 (6)
O1—Mn1—O2	85.11 (15)	C5—C4—H4	120.9
O1i—Mn1—O2	94.89 (14)	C3—C4—H4	120.9
O1—Mn1—O2i	94.89 (15)	C6—C5—C4	120.4 (6)
O1i—Mn1—O2i	85.11 (14)	C6—C5—H2	119.8
O2—Mn1—O2i	180.000 (1)	C4—C5—H2	119.8
O1—Mn1—N1	79.47 (14)	C5—C6—N5	120.4 (5)
O1i—Mn1—N1	100.53 (14)	C5—C6—H1	119.8
O2—Mn1—N1	92.20 (14)	N5—C6—H1	119.8
O2i—Mn1—N1	87.80 (14)	C1—N1—N2	104.9 (4)
O1—Mn1—N1i	100.53 (14)	C1—N1—Mn1	121.7 (3)
O1i—Mn1—N1i	79.47 (14)	N2—N1—Mn1	133.4 (3)
O2—Mn1—N1i	87.80 (14)	N3—N2—N1	108.6 (4)
O2i—Mn1—N1i	92.20 (14)	N2—N3—N4	109.9 (4)
N1—Mn1—N1i	180.000 (1)	C1—N4—N3	104.9 (4)
N4—C1—N1	111.7 (4)	O1—N5—C2	121.8 (4)
N4—C1—C2	122.4 (4)	O1—N5—C6	116.5 (5)
N1—C1—C2	125.9 (4)	C2—N5—C6	121.6 (5)
N5—C2—C3	116.4 (5)	N5—O1—Mn1	124.4 (3)
N5—C2—C1	122.3 (5)	Mn1—O2—H2A	110.5
C3—C2—C1	121.2 (5)	Mn1—O2—H2B	135.8
C4—C3—C2	122.8 (6)	H2A—O2—H2B	111.6
C4—C3—H3	118.6	H3A—O3—H3B	107.3
C2—C3—H3	118.6
N4—C1—C2—N5	−160.1 (5)	O2i—Mn1—N1—N2	−109.1 (4)
N1—C1—C2—N5	21.7 (8)	C1—N1—N2—N3	−0.5 (5)
N4—C1—C2—C3	19.1 (8)	Mn1—N1—N2—N3	177.0 (3)
N1—C1—C2—C3	−159.1 (5)	N1—N2—N3—N4	0.4 (5)
N5—C2—C3—C4	−0.7 (8)	N1—C1—N4—N3	−0.1 (6)
C1—C2—C3—C4	180.0 (5)	C2—C1—N4—N3	−178.5 (4)
C2—C3—C4—C5	1.4 (9)	N2—N3—N4—C1	−0.2 (5)
C3—C4—C5—C6	−1.4 (9)	C3—C2—N5—O1	−176.5 (5)
C4—C5—C6—N5	0.8 (9)	C1—C2—N5—O1	2.8 (7)
N4—C1—N1—N2	0.3 (6)	C3—C2—N5—C6	0.1 (7)
C2—C1—N1—N2	178.7 (5)	C1—C2—N5—C6	179.3 (5)
N4—C1—N1—Mn1	−177.5 (3)	C5—C6—N5—O1	176.6 (5)
C2—C1—N1—Mn1	0.9 (7)	C5—C6—N5—C2	−0.1 (8)
O1—Mn1—N1—C1	−27.4 (4)	C2—N5—O1—Mn1	−50.6 (6)
O1i—Mn1—N1—C1	152.6 (4)	C6—N5—O1—Mn1	132.7 (4)
O2—Mn1—N1—C1	−112.1 (4)	O2—Mn1—O1—N5	146.5 (4)
O2i—Mn1—N1—C1	67.9 (4)	O2i—Mn1—O1—N5	−33.5 (4)
O1—Mn1—N1—N2	155.5 (4)	N1—Mn1—O1—N5	53.3 (4)
O1i—Mn1—N1—N2	−24.5 (4)	N1i—Mn1—O1—N5	−126.7 (4)
O2—Mn1—N1—N2	70.9 (4)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3A···N2	0.88	2.15	3.010 (5)	164
O2—H2A···O3ii	0.84	2.01	2.756 (5)	147
O2—H2B···N3iii	0.86	2.06	2.858 (5)	154
O3—H3B···N4iii	0.82	2.10	2.917 (6)	176

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H3A⋯N2	0.88	2.15	3.010 (5)	164
O2—H2A⋯O3i	0.84	2.01	2.756 (5)	147
O2—H2B⋯N3ii	0.86	2.06	2.858 (5)	154
O3—H3B⋯N4ii	0.82	2.10	2.917 (6)	176

Symmetry codes: (i) ; (ii) .