Diaqua-[5-(2-pyrid-yl)tetra-zolato-κN,N]manganese(II).

The title compound, [Mn(C(6)H(4)N(5))(2)(H(2)O)(2)], was synthesized by the hydro-thermal reaction of Mn(NO(3))(2) with picolino-nitrile in the presence of NaN(3). The Mn atom lies on an inversion centre. The distorted octa-hedral Mn environment contains two planar trans-related N,N'-chelating 5-(2-pyrid-yl)-tetra-zolate ligands in the equatorial plane and two axial water mol-ecules. O-H⋯N hydrogen bonds generate an infinite three-dimensional network.

Related literature

For the chemisty of tetra­zole, see: Arp et al. (2000 ▶); Dunica et al. (1991 ▶); Wang et al. (2005 ▶); Wittenberger & Donner (1993 ▶).

Experimental

Crystal data

[Mn(C6H4N5)2(H2O)2]

M = 383.26

Monoclinic,

a = 6.185 (3) Å

b = 12.110 (7) Å

c = 10.615 (5) Å

β = 106.597 (12)°

V = 761.9 (7) Å3

Z = 2

Mo Kα radiation

μ = 0.90 mm−1

T = 293 (2) K

0.5 × 0.5 × 0.4 mm

Data collection

Rigaku Mercury2 diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2005 ▶) T min = 0.638, T max = 0.695

7656 measured reflections

1803 independent reflections

1660 reflections with I > 2σ(I)

R int = 0.021

Refinement

R[F 2 > 2σ(F 2)] = 0.028

wR(F 2) = 0.071

S = 1.10

1803 reflections

115 parameters

H-atom parameters constrained

Δρmax = 0.26 e Å−3

Δρmin = −0.30 e Å−3

Data collection: CrystalClear (Rigaku, 2005 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEPIII (Burnett & Johnson, 1996 ▶), ORTEP3 (Farrugia, 1997 ▶) and SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808010106/dn2338sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808010106/dn2338Isup2.hkl

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

[Mn(C6H4N5)2(H2O)2]	F000 = 390
Mr = 383.26	Dx = 1.671 Mg m−3
Monoclinic, P21/n	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2090 reflections
a = 6.185 (3) Å	θ = 3.8–27.5º
b = 12.110 (7) Å	µ = 0.90 mm−1
c = 10.615 (5) Å	T = 293 (2) K
β = 106.597 (12)º	Block, yellow
V = 761.9 (7) Å3	0.5 × 0.5 × 0.4 mm
Z = 2

Rigaku Mercury2 (2x2 bin mode) diffractometer	1803 independent reflections
Radiation source: fine-focus sealed tube	1660 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.021
Detector resolution: 13.6612 pixels mm-1	θmax = 27.9º
T = 293(2) K	θmin = 2.6º
ω scans	h = −8→8
Absorption correction: multi-scan(CrystalClear; Rigaku, 2005)	k = −15→15
Tmin = 0.638, Tmax = 0.695	l = −13→13
7656 measured reflections

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.028	H-atom parameters constrained
wR(F2) = 0.071	w = 1/[σ2(Fo2) + (0.0346P)2 + 0.2477P] where P = (Fo2 + 2Fc2)/3
S = 1.11	(Δ/σ)max = 0.001
1803 reflections	Δρmax = 0.26 e Å−3
115 parameters	Δρmin = −0.30 e Å−3
Primary atom site location: structure-invariant direct methods	Extinction correction: none

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.

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
C1	0.2334 (2)	0.69220 (11)	0.35475 (13)	0.0241 (3)
C2	0.4533 (2)	0.74376 (11)	0.41494 (13)	0.0244 (3)
C3	0.4930 (3)	0.85522 (12)	0.40133 (15)	0.0344 (3)
H3	0.3799	0.9008	0.3511	0.041*
C4	0.7043 (3)	0.89713 (13)	0.46408 (17)	0.0412 (4)
H4	0.7349	0.9717	0.4569	0.049*
C5	0.8696 (3)	0.82755 (14)	0.53750 (16)	0.0393 (4)
H5	1.0121	0.8544	0.5814	0.047*
C6	0.8179 (2)	0.71703 (13)	0.54410 (15)	0.0325 (3)
H6	0.9299	0.6698	0.5921	0.039*
Mn1	0.5000	0.5000	0.5000	0.02576 (11)
N1	0.61452 (19)	0.67490 (9)	0.48475 (11)	0.0255 (2)
N2	0.19348 (18)	0.58625 (9)	0.37478 (12)	0.0275 (2)
N3	−0.0219 (2)	0.56898 (11)	0.30475 (13)	0.0338 (3)
N4	−0.1061 (2)	0.66105 (11)	0.24559 (13)	0.0368 (3)
N5	0.0515 (2)	0.74084 (10)	0.27584 (12)	0.0318 (3)
O1W	0.58488 (19)	0.45145 (9)	0.32058 (11)	0.0393 (3)
H1W	0.5510	0.3858	0.2905	0.059*
H2W	0.7096	0.4775	0.3151	0.059*

	U11	U22	U33	U12	U13	U23
C1	0.0229 (6)	0.0215 (6)	0.0268 (6)	0.0016 (5)	0.0055 (5)	0.0021 (5)
C2	0.0237 (6)	0.0221 (6)	0.0267 (6)	−0.0007 (5)	0.0059 (5)	0.0014 (5)
C3	0.0350 (7)	0.0238 (7)	0.0409 (8)	−0.0016 (6)	0.0050 (6)	0.0051 (6)
C4	0.0445 (9)	0.0267 (7)	0.0491 (9)	−0.0124 (6)	0.0082 (7)	0.0013 (6)
C5	0.0299 (7)	0.0422 (9)	0.0407 (8)	−0.0135 (6)	0.0019 (6)	−0.0014 (7)
C6	0.0243 (6)	0.0366 (8)	0.0327 (7)	−0.0011 (6)	0.0020 (5)	0.0024 (6)
Mn1	0.02613 (16)	0.01760 (16)	0.03133 (17)	0.00182 (10)	0.00463 (12)	0.00246 (10)
N1	0.0235 (5)	0.0237 (5)	0.0277 (5)	0.0000 (4)	0.0047 (4)	0.0021 (4)
N2	0.0222 (5)	0.0227 (6)	0.0342 (6)	−0.0018 (4)	0.0026 (5)	0.0001 (4)
N3	0.0239 (6)	0.0332 (7)	0.0400 (7)	−0.0042 (5)	0.0023 (5)	−0.0009 (5)
N4	0.0246 (6)	0.0402 (7)	0.0407 (7)	−0.0016 (5)	0.0012 (5)	0.0044 (6)
N5	0.0240 (6)	0.0316 (6)	0.0363 (6)	0.0023 (5)	0.0029 (5)	0.0075 (5)
O1W	0.0422 (6)	0.0340 (6)	0.0472 (6)	−0.0123 (5)	0.0213 (5)	−0.0121 (5)

C1—N5	1.3325 (17)	C6—H6	0.9300
C1—N2	1.3350 (18)	Mn1—O1Wi	2.1954 (14)
C1—C2	1.4670 (19)	Mn1—O1W	2.1954 (14)
C2—N1	1.3478 (17)	Mn1—N2i	2.2388 (14)
C2—C3	1.387 (2)	Mn1—N2	2.2388 (14)
C3—C4	1.383 (2)	Mn1—N1i	2.2538 (16)
C3—H3	0.9300	Mn1—N1	2.2538 (16)
C4—C5	1.381 (2)	N2—N3	1.3438 (17)
C4—H4	0.9300	N3—N4	1.3122 (19)
C5—C6	1.382 (2)	N4—N5	1.3449 (18)
C5—H5	0.9300	O1W—H1W	0.8597
C6—N1	1.3367 (18)	O1W—H2W	0.8507
N5—C1—N2	111.33 (12)	N2i—Mn1—N2	180.0
N5—C1—C2	126.65 (12)	O1Wi—Mn1—N1i	91.80 (5)
N2—C1—C2	122.03 (11)	O1W—Mn1—N1i	88.20 (5)
N1—C2—C3	122.30 (13)	N2i—Mn1—N1i	75.47 (5)
N1—C2—C1	115.11 (12)	N2—Mn1—N1i	104.53 (5)
C3—C2—C1	122.59 (12)	O1Wi—Mn1—N1	88.20 (5)
C4—C3—C2	118.56 (14)	O1W—Mn1—N1	91.80 (5)
C4—C3—H3	120.7	N2i—Mn1—N1	104.53 (5)
C2—C3—H3	120.7	N2—Mn1—N1	75.47 (5)
C5—C4—C3	119.57 (14)	N1i—Mn1—N1	180.0
C5—C4—H4	120.2	C6—N1—C2	118.14 (12)
C3—C4—H4	120.2	C6—N1—Mn1	126.70 (10)
C4—C5—C6	118.32 (14)	C2—N1—Mn1	115.00 (9)
C4—C5—H5	120.8	C1—N2—N3	105.11 (11)
C6—C5—H5	120.8	C1—N2—Mn1	112.29 (9)
N1—C6—C5	123.09 (14)	N3—N2—Mn1	142.51 (9)
N1—C6—H6	118.5	N4—N3—N2	109.13 (12)
C5—C6—H6	118.5	N3—N4—N5	109.55 (12)
O1Wi—Mn1—O1W	180.0	C1—N5—N4	104.88 (12)
O1Wi—Mn1—N2i	88.95 (5)	Mn1—O1W—H1W	118.4
O1W—Mn1—N2i	91.05 (5)	Mn1—O1W—H2W	114.0
O1Wi—Mn1—N2	91.05 (5)	H1W—O1W—H2W	116.5
O1W—Mn1—N2	88.95 (5)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H2W···N3ii	0.85	2.03	2.864 (2)	169
O1W—H1W···N5iii	0.86	1.93	2.788 (2)	175

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H2W⋯N3i	0.85	2.03	2.864 (2)	169
O1W—H1W⋯N5ii	0.86	1.93	2.788 (2)	175

Symmetry codes: (i) ; (ii) .