Tetra-aqua-bis-{5-[4-(imidazol-1-yl-κN)phen-yl]tetra-zolido}manganese(II).

In the title complex, [Mn(C(10)H(7)N(6))(2)(H(2)O)(4)], the Mn(2+) cation is located on a twofold rotation axis and is coordinated by two N atoms from two 5-[4-(imidazol-1-yl)phen-yl]tetra-zolide ligands and four O atoms from four water mol-ecules, displaying a distorted MnN(2)O(4) octa-hedral geometry. The crystal structure is stabilized by intermolecular O-H⋯N hydrogen bonds involving the coordinated water mol-ecules and the N atoms of the tetra-zolide group.

Related literature

For related structures, see: Huang et al. (2009 ▶).

Experimental

Crystal data

[Mn(C10H7N6)2(H2O)4]

M = 549.44

Triclinic,

a = 8.415 (3) Å

b = 8.458 (3) Å

c = 8.722 (3) Å

α = 80.758 (5)°

β = 75.880 (4)°

γ = 88.791 (5)°

V = 594.1 (4) Å3

Z = 1

Mo Kα radiation

μ = 0.61 mm−1

T = 293 K

0.20 × 0.20 × 0.20 mm

Data collection

Bruker SMART APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.888, T max = 0.888

3143 measured reflections

2198 independent reflections

2027 reflections with I > 2σ(I)

R int = 0.014

Refinement

R[F 2 > 2σ(F 2)] = 0.033

wR(F 2) = 0.088

S = 1.07

2198 reflections

169 parameters

H-atom parameters constrained

Δρmax = 0.23 e Å−3

Δρmin = −0.30 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: DIAMOND (Brandenburg, 2000 ▶); software used to prepare material for publication: SHELXTL (Sheldrick, 2008 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811047428/pv2481sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811047428/pv2481Isup2.hkl

Supplementary material file. DOI: 10.1107/S1600536811047428/pv2481Isup4.cdx

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

[Mn(C10H7N6)2(H2O)4]	Z = 1
Mr = 549.44	F(000) = 283
Triclinic, P1	Dx = 1.536 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.415 (3) Å	Cell parameters from 2041 reflections
b = 8.458 (3) Å	θ = 2.4–28.3°
c = 8.722 (3) Å	µ = 0.61 mm−1
α = 80.758 (5)°	T = 293 K
β = 75.880 (4)°	Block, colorless
γ = 88.791 (5)°	0.20 × 0.20 × 0.20 mm
V = 594.1 (4) Å3

Bruker SMART APEXII CCD diffractometer	2198 independent reflections
Radiation source: fine-focus sealed tube	2027 reflections with I > 2σ(I)
graphite	Rint = 0.014
φ and ω scans	θmax = 25.6°, θmin = 2.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −9→10
Tmin = 0.888, Tmax = 0.888	k = −5→10
3143 measured reflections	l = −10→10

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) = 0.088	H-atom parameters constrained
S = 1.07	w = 1/[σ2(Fo2) + (0.0442P)2 + 0.2267P] where P = (Fo2 + 2Fc2)/3
2198 reflections	(Δ/σ)max < 0.001
169 parameters	Δρmax = 0.23 e Å−3
0 restraints	Δρmin = −0.30 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
C1	0.7451 (2)	0.5606 (2)	0.7075 (2)	0.0361 (4)
C2	0.8080 (3)	0.6654 (3)	0.5691 (3)	0.0486 (5)
H2	0.9208	0.6794	0.5304	0.058*
C3	0.7036 (2)	0.7498 (3)	0.4877 (3)	0.0443 (5)
H3	0.7472	0.8196	0.3934	0.053*
C4	0.5364 (2)	0.7327 (2)	0.5431 (2)	0.0324 (4)
C5	0.4748 (3)	0.6291 (3)	0.6838 (3)	0.0557 (6)
H5	0.3620	0.6169	0.7239	0.067*
C6	0.5787 (3)	0.5430 (3)	0.7659 (3)	0.0550 (6)
H6	0.5357	0.4734	0.8605	0.066*
C7	0.4287 (2)	0.8208 (2)	0.4509 (2)	0.0310 (4)
C8	0.8260 (3)	0.3192 (2)	0.8712 (2)	0.0396 (4)
H8	0.7257	0.2651	0.8954	0.048*
C9	1.0742 (3)	0.3767 (3)	0.8576 (3)	0.0541 (6)
H9	1.1804	0.3691	0.8713	0.065*
C10	1.0145 (3)	0.5054 (3)	0.7786 (3)	0.0583 (7)
H10	1.0707	0.6004	0.7280	0.070*
Mn1	1.0000	0.0000	1.0000	0.02857 (14)
N1	0.9560 (2)	0.25905 (19)	0.9145 (2)	0.0393 (4)
N2	0.8541 (2)	0.46819 (19)	0.7876 (2)	0.0382 (4)
N3	0.48043 (19)	0.8941 (2)	0.29971 (18)	0.0366 (4)
N4	0.3458 (2)	0.9572 (2)	0.25971 (18)	0.0392 (4)
N5	0.21984 (19)	0.9230 (2)	0.38155 (19)	0.0413 (4)
N6	0.26763 (19)	0.8368 (2)	0.50521 (18)	0.0386 (4)
O1	0.74178 (16)	−0.05589 (19)	1.03254 (16)	0.0461 (4)
H1WA	0.6635	−0.0665	1.1168	0.055*
H1W	0.6996	−0.0410	0.9438	0.055*
O2	1.03428 (16)	−0.04640 (18)	0.75458 (15)	0.0415 (3)
H2W	0.9801	−0.0074	0.6872	0.050*
H2WA	1.1108	−0.0900	0.6996	0.050*

	U11	U22	U33	U12	U13	U23
C1	0.0377 (10)	0.0331 (10)	0.0391 (11)	0.0082 (8)	−0.0168 (8)	0.0006 (8)
C2	0.0297 (10)	0.0528 (13)	0.0558 (14)	0.0005 (9)	−0.0126 (9)	0.0164 (10)
C3	0.0347 (10)	0.0464 (12)	0.0438 (12)	−0.0013 (9)	−0.0098 (9)	0.0166 (9)
C4	0.0314 (9)	0.0353 (9)	0.0294 (9)	0.0071 (7)	−0.0086 (7)	−0.0006 (7)
C5	0.0304 (11)	0.0787 (17)	0.0436 (12)	0.0086 (10)	−0.0024 (9)	0.0214 (11)
C6	0.0427 (12)	0.0678 (15)	0.0411 (12)	0.0094 (11)	−0.0057 (10)	0.0229 (11)
C7	0.0281 (9)	0.0377 (9)	0.0259 (9)	0.0050 (7)	−0.0064 (7)	−0.0018 (7)
C8	0.0394 (10)	0.0348 (10)	0.0434 (11)	0.0055 (8)	−0.0155 (9)	0.0049 (8)
C9	0.0471 (13)	0.0433 (12)	0.0767 (17)	0.0004 (10)	−0.0358 (12)	0.0085 (11)
C10	0.0505 (13)	0.0410 (12)	0.0866 (19)	−0.0056 (10)	−0.0392 (13)	0.0158 (12)
Mn1	0.0232 (2)	0.0344 (2)	0.0247 (2)	0.00559 (15)	−0.00588 (15)	0.00465 (15)
N1	0.0427 (9)	0.0342 (8)	0.0419 (9)	0.0069 (7)	−0.0179 (8)	0.0015 (7)
N2	0.0398 (9)	0.0337 (8)	0.0434 (9)	0.0063 (7)	−0.0202 (8)	0.0022 (7)
N3	0.0278 (8)	0.0523 (10)	0.0270 (8)	0.0062 (7)	−0.0069 (6)	0.0015 (7)
N4	0.0318 (8)	0.0579 (11)	0.0259 (8)	0.0081 (7)	−0.0097 (7)	0.0019 (7)
N5	0.0303 (8)	0.0630 (11)	0.0277 (8)	0.0126 (8)	−0.0077 (7)	0.0008 (8)
N6	0.0294 (8)	0.0560 (10)	0.0268 (8)	0.0117 (7)	−0.0060 (6)	0.0015 (7)
O1	0.0231 (6)	0.0790 (11)	0.0296 (7)	0.0009 (6)	−0.0052 (5)	0.0090 (7)
O2	0.0329 (7)	0.0649 (9)	0.0247 (7)	0.0167 (6)	−0.0066 (5)	−0.0037 (6)

C1—C6	1.371 (3)	C9—N1	1.367 (3)
C1—C2	1.374 (3)	C9—H9	0.9300
C1—N2	1.431 (2)	C10—N2	1.373 (3)
C2—C3	1.379 (3)	C10—H10	0.9300
C2—H2	0.9300	Mn1—O1	2.1737 (15)
C3—C4	1.374 (3)	Mn1—O1i	2.1737 (15)
C3—H3	0.9300	Mn1—O2	2.1870 (15)
C4—C5	1.381 (3)	Mn1—O2i	2.1870 (15)
C4—C7	1.469 (2)	Mn1—N1	2.2514 (17)
C5—C6	1.385 (3)	Mn1—N1i	2.2514 (17)
C5—H5	0.9300	N3—N4	1.340 (2)
C6—H6	0.9300	N4—N5	1.305 (2)
C7—N6	1.334 (2)	N5—N6	1.343 (2)
C7—N3	1.334 (2)	O1—H1WA	0.8528
C8—N1	1.310 (2)	O1—H1W	0.9171
C8—N2	1.345 (3)	O2—H2W	0.8511
C8—H8	0.9300	O2—H2WA	0.8226
C9—C10	1.348 (3)
C6—C1—C2	119.82 (18)	O1—Mn1—O2	86.80 (5)
C6—C1—N2	120.54 (18)	O1i—Mn1—O2	93.20 (5)
C2—C1—N2	119.62 (18)	O1—Mn1—O2i	93.20 (5)
C1—C2—C3	119.91 (19)	O1i—Mn1—O2i	86.80 (5)
C1—C2—H2	120.0	O2—Mn1—O2i	180.0
C3—C2—H2	120.0	O1—Mn1—N1	90.17 (6)
C4—C3—C2	121.27 (19)	O1i—Mn1—N1	89.83 (6)
C4—C3—H3	119.4	O2—Mn1—N1	89.07 (6)
C2—C3—H3	119.4	O2i—Mn1—N1	90.93 (6)
C3—C4—C5	118.23 (18)	O1—Mn1—N1i	89.83 (6)
C3—C4—C7	119.87 (17)	O1i—Mn1—N1i	90.17 (6)
C5—C4—C7	121.88 (17)	O2—Mn1—N1i	90.93 (6)
C4—C5—C6	120.9 (2)	O2i—Mn1—N1i	89.07 (6)
C4—C5—H5	119.5	N1—Mn1—N1i	180.0
C6—C5—H5	119.5	C8—N1—C9	105.09 (17)
C1—C6—C5	119.8 (2)	C8—N1—Mn1	127.28 (14)
C1—C6—H6	120.1	C9—N1—Mn1	125.60 (14)
C5—C6—H6	120.1	C8—N2—C10	106.15 (16)
N6—C7—N3	111.17 (16)	C8—N2—C1	126.58 (17)
N6—C7—C4	125.02 (17)	C10—N2—C1	126.85 (17)
N3—C7—C4	123.81 (16)	C7—N3—N4	105.15 (15)
N1—C8—N2	112.29 (19)	N5—N4—N3	109.18 (15)
N1—C8—H8	123.9	N4—N5—N6	109.87 (15)
N2—C8—H8	123.9	C7—N6—N5	104.64 (15)
C10—C9—N1	110.2 (2)	Mn1—O1—H1WA	130.2
C10—C9—H9	124.9	Mn1—O1—H1W	118.1
N1—C9—H9	124.9	H1WA—O1—H1W	109.5
C9—C10—N2	106.3 (2)	Mn1—O2—H2W	127.1
C9—C10—H10	126.8	Mn1—O2—H2WA	129.2
N2—C10—H10	126.8	H2W—O2—H2WA	102.8
O1—Mn1—O1i	180.0
C6—C1—C2—C3	−1.4 (4)	O2i—Mn1—N1—C8	−107.15 (18)
N2—C1—C2—C3	177.3 (2)	N1i—Mn1—N1—C8	144 (100)
C1—C2—C3—C4	0.7 (4)	O1—Mn1—N1—C9	−175.28 (19)
C2—C3—C4—C5	0.4 (3)	O1i—Mn1—N1—C9	4.72 (19)
C2—C3—C4—C7	−178.2 (2)	O2—Mn1—N1—C9	−88.48 (19)
C3—C4—C5—C6	−0.8 (4)	O2i—Mn1—N1—C9	91.52 (19)
C7—C4—C5—C6	177.7 (2)	N1i—Mn1—N1—C9	−17 (100)
C2—C1—C6—C5	1.0 (4)	N1—C8—N2—C10	−0.5 (3)
N2—C1—C6—C5	−177.7 (2)	N1—C8—N2—C1	172.43 (18)
C4—C5—C6—C1	0.1 (4)	C9—C10—N2—C8	−0.1 (3)
C3—C4—C7—N6	−167.3 (2)	C9—C10—N2—C1	−173.0 (2)
C5—C4—C7—N6	14.2 (3)	C6—C1—N2—C8	31.4 (3)
C3—C4—C7—N3	13.6 (3)	C2—C1—N2—C8	−147.2 (2)
C5—C4—C7—N3	−164.9 (2)	C6—C1—N2—C10	−157.1 (2)
N1—C9—C10—N2	0.6 (3)	C2—C1—N2—C10	24.2 (3)
N2—C8—N1—C9	0.8 (3)	N6—C7—N3—N4	−0.1 (2)
N2—C8—N1—Mn1	−163.53 (14)	C4—C7—N3—N4	179.14 (17)
C10—C9—N1—C8	−0.9 (3)	C7—N3—N4—N5	0.0 (2)
C10—C9—N1—Mn1	163.81 (18)	N3—N4—N5—N6	0.1 (2)
O1—Mn1—N1—C8	−13.94 (18)	N3—C7—N6—N5	0.2 (2)
O1i—Mn1—N1—C8	166.06 (18)	C4—C7—N6—N5	−179.05 (18)
O2—Mn1—N1—C8	72.85 (18)	N4—N5—N6—C7	−0.2 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2W···N5ii	0.85	2.00	2.796 (2)	155.
O2—H2WA···N6iii	0.82	2.05	2.844 (2)	161.
O1—H1W···N4ii	0.92	1.93	2.819 (2)	163.
O1—H1WA···N3iv	0.85	1.92	2.769 (2)	175.

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2—H2W⋯N5i	0.85	2.00	2.796 (2)	155
O2—H2WA⋯N6ii	0.82	2.05	2.844 (2)	161
O1—H1W⋯N4i	0.92	1.93	2.819 (2)	163
O1—H1WA⋯N3iii	0.85	1.92	2.769 (2)	175

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