cis-Tetra-aqua-bis-{5-[4-(1H-imidazol-1-yl-κN(3))phen-yl]tetra-zolido}manganese(II) dihydrate.

In the title compound, [Mn(C(10)H(7)N(6))(2)(H(2)O)(4)]·2H(2)O, the complex unit comprises an Mn(2+) ion, coordinated by two imidazole N atoms from cis-related monodentate 5-[4-(imidazol-1-yl)phen-yl]tetra-zolide ligands and four water mol-ecules, together with two water mol-ecules of solvation. The Mn(2+) ion lies on a twofold rotation axis and has a slightly distorted octa-hedral geometry. The mol-ecules are connected by O-H⋯N and O-H⋯O hydrogen bonds involving both coordinated and solvent water mol-ecules, generating a three-dimensional structure. Two C atoms of the imidazole ring of the ligand are each disordered over two sites with occupancy factors of 0.75 and 0.25.

Related literature

For general background to the use of nitro­gen-containing ligands in the construction of supra­molecular coordination compounds, see: Qi et al. (2008 ▶). For the structure of the anhydrous trans-isomer of the title complex, see: Cheng (2011 ▶).

Experimental

Crystal data

[Mn(C10H7N6)2(H2O)4]·2H2O

M = 585.47

Monoclinic,

a = 19.239 (3) Å

b = 13.141 (2) Å

c = 13.417 (2) Å

β = 129.912 (2)°

V = 2601.8 (7) Å3

Z = 4

Mo Kα radiation

μ = 0.57 mm−1

T = 296 K

0.50 × 0.45 × 0.35 mm

Data collection

Bruker APEX CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.764, T max = 0.826

7759 measured reflections

2962 independent reflections

2246 reflections with I > 2σ(I)

R int = 0.027

Refinement

R[F 2 > 2σ(F 2)] = 0.037

wR(F 2) = 0.099

S = 1.04

2962 reflections

219 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.21 e Å−3

Δρmin = −0.27 e Å−3

Data collection: SMART (Bruker, 2001 ▶); cell refinement: SAINT (Bruker, 2001 ▶); 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: SHELXL97.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812010380/zs2184sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812010380/zs2184Isup2.hkl

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

[Mn(C10H7N6)2(H2O)4]·2H2O	F(000) = 1212
Mr = 585.47	Dx = 1.495 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 7759 reflections
a = 19.239 (3) Å	θ = 2.1–27.5°
b = 13.141 (2) Å	µ = 0.57 mm−1
c = 13.417 (2) Å	T = 296 K
β = 129.912 (2)°	Block, yellow
V = 2601.8 (7) Å3	0.50 × 0.45 × 0.35 mm
Z = 4

Bruker APEX CCD area-detector diffractometer	2962 independent reflections
Radiation source: fine-focus sealed tube	2246 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.027
φ and ω scans	θmax = 27.5°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −24→24
Tmin = 0.764, Tmax = 0.826	k = −17→16
7759 measured reflections	l = −12→17

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)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.099	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ2(Fo2) + (0.0453P)2 + 1.08P] where P = (Fo2 + 2Fc2)/3
2962 reflections	(Δ/σ)max = 0.002
219 parameters	Δρmax = 0.21 e Å−3
0 restraints	Δρmin = −0.27 e Å−3

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles

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	Occ. (<1)
Mn1	0.50000	0.64609 (3)	1.25000	0.0381 (2)
O1W	0.50199 (14)	0.52591 (12)	1.13954 (19)	0.0494 (6)
O2W	0.35299 (11)	0.62992 (13)	1.09094 (17)	0.0487 (6)
N1	0.53170 (13)	0.76342 (13)	1.16074 (18)	0.0471 (6)
N2	0.58359 (12)	0.81830 (13)	1.06351 (18)	0.0439 (6)
N3	0.72694 (13)	0.88544 (13)	0.73642 (18)	0.0457 (6)
N4	0.73655 (13)	0.84944 (13)	0.65176 (19)	0.0476 (6)
N5	0.70484 (12)	0.75736 (14)	0.61811 (17)	0.0476 (7)
N6	0.67343 (12)	0.72992 (13)	0.67890 (17)	0.0452 (6)
C1	0.54836 (16)	0.74146 (16)	1.0828 (2)	0.0499 (8)
C2	0.5739 (3)	0.8554 (3)	1.2134 (4)	0.0586 (16)	0.750
C3	0.6063 (3)	0.8903 (3)	1.1558 (4)	0.0600 (15)	0.750
C4	0.61025 (13)	0.81709 (14)	0.98504 (19)	0.0371 (6)
C5	0.64673 (17)	0.90308 (16)	0.9751 (2)	0.0500 (8)
C6	0.67239 (17)	0.90067 (16)	0.8996 (2)	0.0503 (8)
C7	0.66198 (13)	0.81344 (14)	0.83318 (19)	0.0358 (6)
C8	0.62672 (15)	0.72795 (16)	0.8463 (2)	0.0469 (7)
C9	0.60114 (15)	0.72957 (16)	0.9219 (2)	0.0495 (8)
C10	0.68777 (13)	0.80981 (14)	0.75070 (19)	0.0358 (6)
C2A	0.5081 (10)	0.8671 (8)	1.1261 (14)	0.067 (5)	0.250
C3A	0.5379 (10)	0.9036 (8)	1.0642 (14)	0.070 (5)	0.250
O3W	0.63171 (12)	0.47411 (14)	1.12748 (17)	0.0481 (6)
H1	0.53660	0.67790	1.04430	0.0600*
H5	0.65400	0.96230	1.01900	0.0600*
H2	0.57970	0.88850	1.27980	0.0710*	0.750
H3	0.63730	0.95100	1.17400	0.0710*	0.750
H9	0.57770	0.67120	0.93000	0.0590*
H11W	0.5443 (19)	0.510 (2)	1.146 (2)	0.065 (9)*
H12W	0.457 (2)	0.524 (2)	1.062 (3)	0.069 (9)*
H21W	0.3226 (18)	0.6277 (18)	1.111 (3)	0.063 (8)*
H22W	0.329 (2)	0.666 (2)	1.023 (3)	0.078 (10)*
H6	0.69710	0.95870	0.89330	0.0600*
H8	0.62010	0.66830	0.80350	0.0560*
H21A	0.47760	0.90570	1.14540	0.0810*	0.250
H31A	0.52910	0.96810	1.02920	0.0830*	0.250
H31W	0.6792 (19)	0.508 (2)	1.171 (3)	0.070 (9)*
H32W	0.6465 (17)	0.415 (2)	1.150 (2)	0.060 (8)*

	U11	U22	U33	U12	U13	U23
Mn1	0.0532 (3)	0.0388 (2)	0.0477 (3)	0.0000	0.0440 (2)	0.0000
O1W	0.0568 (11)	0.0558 (10)	0.0539 (11)	0.0025 (8)	0.0439 (10)	−0.0081 (8)
O2W	0.0539 (10)	0.0631 (10)	0.0514 (10)	0.0093 (8)	0.0440 (9)	0.0084 (8)
N1	0.0636 (12)	0.0482 (10)	0.0584 (11)	−0.0029 (9)	0.0524 (10)	0.0005 (8)
N2	0.0619 (11)	0.0410 (9)	0.0575 (11)	−0.0042 (8)	0.0515 (10)	−0.0015 (8)
N3	0.0657 (12)	0.0424 (9)	0.0591 (12)	−0.0070 (8)	0.0539 (11)	−0.0051 (8)
N4	0.0638 (12)	0.0487 (10)	0.0596 (11)	−0.0038 (9)	0.0530 (11)	−0.0039 (9)
N5	0.0626 (12)	0.0505 (11)	0.0531 (11)	−0.0060 (9)	0.0479 (10)	−0.0068 (8)
N6	0.0611 (11)	0.0448 (10)	0.0509 (10)	−0.0094 (8)	0.0456 (10)	−0.0075 (8)
C1	0.0740 (16)	0.0430 (11)	0.0625 (14)	−0.0077 (11)	0.0574 (14)	−0.0020 (10)
C2	0.089 (3)	0.052 (2)	0.080 (3)	−0.017 (2)	0.075 (2)	−0.0164 (19)
C3	0.092 (3)	0.0465 (18)	0.084 (3)	−0.0215 (19)	0.076 (3)	−0.0183 (18)
C4	0.0430 (11)	0.0414 (10)	0.0436 (11)	0.0005 (8)	0.0354 (10)	0.0034 (8)
C5	0.0795 (16)	0.0366 (11)	0.0686 (15)	−0.0057 (10)	0.0634 (14)	−0.0049 (10)
C6	0.0797 (16)	0.0372 (11)	0.0717 (15)	−0.0079 (10)	0.0658 (15)	−0.0016 (10)
C7	0.0413 (11)	0.0400 (10)	0.0390 (11)	−0.0004 (8)	0.0317 (10)	0.0022 (8)
C8	0.0650 (14)	0.0426 (11)	0.0553 (13)	−0.0131 (10)	0.0488 (13)	−0.0109 (10)
C9	0.0695 (15)	0.0439 (12)	0.0624 (14)	−0.0187 (11)	0.0548 (13)	−0.0082 (10)
C10	0.0420 (11)	0.0375 (10)	0.0399 (11)	0.0011 (8)	0.0318 (10)	0.0019 (8)
C2A	0.108 (10)	0.058 (6)	0.100 (9)	0.028 (7)	0.096 (9)	0.021 (6)
C3A	0.120 (11)	0.045 (5)	0.106 (10)	0.021 (6)	0.101 (9)	0.020 (6)
O3W	0.0543 (11)	0.0420 (9)	0.0597 (10)	0.0019 (8)	0.0420 (9)	−0.0048 (8)

Mn1—O1W	2.183 (2)	N4—N5	1.299 (3)
Mn1—O2W	2.203 (2)	N5—N6	1.339 (4)
Mn1—N1	2.263 (2)	N6—C10	1.329 (3)
Mn1—O1Wi	2.183 (2)	C2—C3	1.347 (9)
Mn1—O2Wi	2.203 (2)	C2A—C3A	1.36 (3)
Mn1—N1i	2.263 (2)	C4—C5	1.381 (4)
O1W—H12W	0.82 (3)	C4—C9	1.371 (3)
O1W—H11W	0.79 (4)	C5—C6	1.383 (5)
O2W—H21W	0.79 (4)	C6—C7	1.385 (3)
O2W—H22W	0.85 (3)	C7—C10	1.476 (4)
O3W—H32W	0.82 (3)	C7—C8	1.381 (3)
O3W—H31W	0.83 (4)	C8—C9	1.383 (4)
N1—C2	1.372 (5)	C1—H1	0.9300
N1—C1	1.308 (4)	C2—H2	0.9300
N1—C2A	1.417 (11)	C2A—H21A	0.9300
N2—C4	1.437 (4)	C3—H3	0.9300
N2—C3	1.388 (5)	C3A—H31A	0.9300
N2—C3A	1.428 (16)	C5—H5	0.9300
N2—C1	1.331 (4)	C6—H6	0.9300
N3—C10	1.333 (3)	C8—H8	0.9300
N3—N4	1.348 (3)	C9—H9	0.9300
O1W—Mn1—O2W	80.99 (9)	N1—C1—N2	113.9 (2)
O1W—Mn1—N1	90.32 (8)	N1—C2—C3	110.1 (4)
O1W—Mn1—O1Wi	87.31 (8)	N1—C2A—C3A	111.5 (15)
O1W—Mn1—O2Wi	90.98 (8)	N2—C3—C2	106.5 (4)
O1W—Mn1—N1i	168.63 (10)	N2—C3A—C2A	103.2 (9)
O2W—Mn1—N1	99.64 (8)	N2—C4—C9	119.9 (2)
O1Wi—Mn1—O2W	90.98 (8)	C5—C4—C9	119.9 (3)
O2W—Mn1—O2Wi	168.93 (7)	N2—C4—C5	120.27 (19)
O2W—Mn1—N1i	87.94 (8)	C4—C5—C6	119.6 (2)
O1Wi—Mn1—N1	168.63 (10)	C5—C6—C7	121.2 (2)
O2Wi—Mn1—N1	87.94 (8)	C6—C7—C10	122.0 (2)
N1—Mn1—N1i	94.10 (8)	C8—C7—C10	119.89 (19)
O1Wi—Mn1—O2Wi	80.99 (9)	C6—C7—C8	118.1 (3)
O1Wi—Mn1—N1i	90.32 (8)	C7—C8—C9	121.1 (2)
O2Wi—Mn1—N1i	99.64 (8)	C4—C9—C8	120.1 (2)
H11W—O1W—H12W	108 (3)	N3—C10—C7	125.22 (18)
Mn1—O1W—H11W	125.7 (18)	N6—C10—C7	123.8 (2)
Mn1—O1W—H12W	115 (2)	N3—C10—N6	111.0 (2)
H21W—O2W—H22W	112 (4)	N2—C1—H1	123.00
Mn1—O2W—H21W	117 (2)	N1—C1—H1	123.00
Mn1—O2W—H22W	117 (3)	N1—C2—H2	125.00
H31W—O3W—H32W	107 (3)	C3—C2—H2	125.00
Mn1—N1—C1	124.09 (14)	C3A—C2A—H21A	124.00
Mn1—N1—C2A	133.7 (9)	N1—C2A—H21A	124.00
C1—N1—C2	103.8 (3)	C2—C3—H3	127.00
C1—N1—C2A	98.1 (8)	N2—C3—H3	127.00
Mn1—N1—C2	126.8 (2)	N2—C3A—H31A	129.00
C3A—N2—C4	121.6 (7)	C2A—C3A—H31A	128.00
C1—N2—C3A	101.7 (8)	C4—C5—H5	120.00
C3—N2—C4	127.3 (3)	C6—C5—H5	120.00
C1—N2—C4	126.86 (19)	C5—C6—H6	119.00
C1—N2—C3	104.6 (3)	C7—C6—H6	119.00
N4—N3—C10	104.79 (18)	C9—C8—H8	120.00
N3—N4—N5	109.4 (2)	C7—C8—H8	119.00
N4—N5—N6	109.5 (2)	C8—C9—H9	120.00
N5—N6—C10	105.31 (19)	C4—C9—H9	120.00
O1W—Mn1—N1—C1	−4.3 (2)	N4—N3—C10—N6	0.1 (3)
O1W—Mn1—N1—C2	−154.2 (4)	N4—N3—C10—C7	−179.0 (2)
O2W—Mn1—N1—C1	−85.2 (2)	N3—N4—N5—N6	0.1 (3)
O2W—Mn1—N1—C2	124.9 (4)	N4—N5—N6—C10	0.0 (3)
O2Wi—Mn1—N1—C1	86.7 (2)	N5—N6—C10—N3	−0.1 (3)
O2Wi—Mn1—N1—C2	−63.3 (4)	N5—N6—C10—C7	179.1 (2)
N1i—Mn1—N1—C1	−173.8 (2)	N1—C2—C3—N2	0.2 (5)
N1i—Mn1—N1—C2	36.3 (4)	N2—C4—C5—C6	179.8 (2)
Mn1—N1—C1—N2	−166.66 (17)	C9—C4—C5—C6	1.1 (4)
C2—N1—C1—N2	−11.0 (3)	N2—C4—C9—C8	−180.0 (2)
Mn1—N1—C2—C3	161.0 (3)	C5—C4—C9—C8	−1.3 (4)
C1—N1—C2—C3	6.3 (5)	C4—C5—C6—C7	0.2 (4)
C3—N2—C1—N1	11.3 (4)	C5—C6—C7—C8	−1.2 (4)
C4—N2—C1—N1	179.0 (2)	C5—C6—C7—C10	179.1 (2)
C1—N2—C3—C2	−6.5 (5)	C6—C7—C8—C9	1.0 (4)
C4—N2—C3—C2	−174.1 (3)	C10—C7—C8—C9	−179.3 (2)
C1—N2—C4—C5	−179.5 (2)	C6—C7—C10—N3	3.6 (4)
C1—N2—C4—C9	−0.8 (4)	C6—C7—C10—N6	−175.4 (2)
C3—N2—C4—C5	−14.5 (4)	C8—C7—C10—N3	−176.1 (2)
C3—N2—C4—C9	164.2 (3)	C8—C7—C10—N6	4.9 (4)
C10—N3—N4—N5	−0.1 (3)	C7—C8—C9—C4	0.2 (4)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H11W···O3W	0.79 (4)	1.91 (4)	2.690 (4)	169 (2)
O1W—H12W···O3Wii	0.82 (3)	1.95 (3)	2.762 (3)	168 (4)
O2W—H21W···N4iii	0.79 (4)	2.07 (4)	2.847 (4)	169 (3)
O2W—H22W···N5iv	0.85 (3)	1.97 (3)	2.812 (3)	170 (4)
O3W—H31W···N3v	0.83 (4)	1.97 (3)	2.786 (3)	167 (3)
O3W—H31W···N4v	0.83 (4)	2.62 (3)	3.308 (3)	142 (3)
O3W—H32W···N6vi	0.82 (3)	1.95 (3)	2.757 (3)	172 (2)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H11W⋯O3W	0.79 (4)	1.91 (4)	2.690 (4)	169 (2)
O1W—H12W⋯O3Wi	0.82 (3)	1.95 (3)	2.762 (3)	168 (4)
O2W—H21W⋯N4ii	0.79 (4)	2.07 (4)	2.847 (4)	169 (3)
O2W—H22W⋯N5iii	0.85 (3)	1.97 (3)	2.812 (3)	170 (4)
O3W—H31W⋯N3iv	0.83 (4)	1.97 (3)	2.786 (3)	167 (3)
O3W—H31W⋯N4iv	0.83 (4)	2.62 (3)	3.308 (3)	142 (3)
O3W—H32W⋯N6v	0.82 (3)	1.95 (3)	2.757 (3)	172 (2)

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