Poly[bis-[μ-1,4-bis-(1,2,4-triazol-1-ylmeth-yl)benzene-κN:N]dichloridomanganese(II)].

The Mn(II) atom in the title coordination polymer, [MnCl(2)(C(12)H(12)N(6))(2)](n), lies on a center of inversion in a six-coordinate octa-hedral environment comprising four N-atom donors from four N-heterocyclic ligands and two chloride atoms. Bridging by the ligands results in a layer structure of a 14.79 (5) × 14.79 (5) Å (4,4) rhombic net topology, with the Mn(II) atoms all lying on a plane. The parallel layers stack in an ABCABC… manner through inter-layer C-H⋯N and C-H⋯Cl hydrogen bonds.

Related literature

For the preparation of highly stable, infinite metal–ligand frameworks by hydro­thermal methods, see: Chui et al. (1999 ▶); Gerrard & Wood (2000 ▶); Gutschke et al. (1996 ▶). For a three-dimensional self-catenating network involving the 1,4-bis­(triazol-1-ylmeth­yl)n class="Chemical">benzene ligand (L) which contains two different types of layers, see: Li et al. (2005 ▶). For a manganese inorganic–organic hybrid compound cont­ain­ing the flexible L ligand, [Mn2(H2O)4(L)3][SiMo12O40]·4H2O, see: Dong & Xu (2009 ▶).

Experimental

Crystal data

[MnCl2(C12H12N6)2]

M = 606.39

Monoclinic,

a = 7.5863 (16) Å

b = 21.925 (5) Å

c = 8.8442 (18) Å

β = 108.775 (4)°

V = 1392.8 (5) Å3

Z = 2

Mo Kα radiation

μ = 0.70 mm−1

T = 294 K

0.20 × 0.14 × 0.08 mm

Data collection

Bruker APEXII CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.645, T max = 1.000

7263 measured reflections

2587 independent reflections

1660 reflections with I > 2σ(I)

R int = 0.050

Refinement

R[F 2 > 2σ(F 2)] = 0.040

wR(F 2) = 0.090

S = 1.00

2587 reflections

178 parameters

H-atom parameters constrained

Δρmax = 0.37 e Å−3

Δρmin = −0.27 e Å−3

Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); 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 ▶) and DIAMOND (Brandenburg & Berndt, 2005 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810026322/ng2796sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810026322/ng2796Isup2.hkl

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

[MnCl2(C12H12N6)2]	F(000) = 622
Mr = 606.39	Dx = 1.446 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 1682 reflections
a = 7.5863 (16) Å	θ = 2.8–23.5°
b = 21.925 (5) Å	µ = 0.70 mm−1
c = 8.8442 (18) Å	T = 294 K
β = 108.775 (4)°	Block, colorless
V = 1392.8 (5) Å3	0.20 × 0.14 × 0.08 mm
Z = 2

Bruker APEXII CCD area-detector diffractometer	2587 independent reflections
Radiation source: fine-focus sealed tube	1660 reflections with I > 2σ(I)
graphite	Rint = 0.050
phi and ω scans	θmax = 25.5°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −9→9
Tmin = 0.645, Tmax = 1.000	k = −19→26
7263 measured reflections	l = −7→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)] = 0.040	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.090	H-atom parameters constrained
S = 1.00	w = 1/[σ2(Fo2) + (0.0412P)2] where P = (Fo2 + 2Fc2)/3
2587 reflections	(Δ/σ)max < 0.001
178 parameters	Δρmax = 0.37 e Å−3
0 restraints	Δρmin = −0.27 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	0.0000	0.03010 (18)
Cl1	0.15989 (9)	0.47621 (4)	−0.16003 (8)	0.0404 (2)
N1	0.4590 (3)	0.45414 (11)	0.2160 (3)	0.0350 (6)
N2	0.5081 (3)	0.42190 (13)	0.4681 (3)	0.0549 (8)
N3	0.3232 (3)	0.42456 (11)	0.3864 (3)	0.0339 (6)
N4	−0.2711 (3)	0.14940 (11)	0.2963 (3)	0.0357 (6)
N5	−0.4262 (3)	0.17945 (12)	0.2994 (3)	0.0462 (7)
N6	−0.4061 (3)	0.08737 (11)	0.4162 (3)	0.0345 (6)
C1	0.5808 (4)	0.44071 (16)	0.3598 (4)	0.0528 (9)
H1	0.7087	0.4445	0.3815	0.063*
C2	0.2973 (4)	0.44391 (13)	0.2394 (3)	0.0372 (7)
H2	0.1814	0.4496	0.1626	0.045*
C3	0.1824 (4)	0.40794 (15)	0.4602 (3)	0.0451 (8)
H3A	0.0868	0.4391	0.4366	0.054*
H3B	0.2401	0.4061	0.5752	0.054*
C4	0.0941 (4)	0.34717 (14)	0.4007 (3)	0.0343 (7)
C5	−0.0630 (4)	0.34410 (15)	0.2691 (4)	0.0493 (8)
H5	−0.1170	0.3799	0.2191	0.059*
C6	−0.1420 (4)	0.28890 (16)	0.2101 (4)	0.0528 (9)
H6	−0.2486	0.2880	0.1210	0.063*
C7	−0.0655 (4)	0.23505 (14)	0.2810 (4)	0.0379 (7)
C8	0.0892 (4)	0.23780 (15)	0.4153 (4)	0.0462 (8)
H8	0.1405	0.2020	0.4675	0.055*
C9	0.1687 (4)	0.29315 (15)	0.4731 (4)	0.0450 (8)
H9	0.2747	0.2941	0.5627	0.054*
C10	−0.1494 (4)	0.17476 (15)	0.2130 (4)	0.0494 (9)
H10A	−0.2205	0.1801	0.1010	0.059*
H10B	−0.0501	0.1460	0.2195	0.059*
C11	−0.2619 (4)	0.09541 (14)	0.3656 (3)	0.0363 (7)
H11	−0.1671	0.0671	0.3771	0.044*
C12	−0.5005 (4)	0.13984 (15)	0.3729 (3)	0.0420 (8)
H12	−0.6111	0.1476	0.3935	0.050*

	U11	U22	U33	U12	U13	U23
Mn1	0.0284 (3)	0.0335 (4)	0.0321 (3)	0.0000 (3)	0.0150 (3)	0.0012 (3)
Cl1	0.0284 (4)	0.0517 (5)	0.0421 (4)	−0.0048 (3)	0.0130 (3)	−0.0030 (4)
N1	0.0309 (13)	0.0435 (17)	0.0337 (14)	−0.0009 (11)	0.0147 (11)	0.0074 (11)
N2	0.0436 (17)	0.072 (2)	0.0460 (17)	−0.0027 (14)	0.0098 (14)	0.0184 (14)
N3	0.0342 (14)	0.0362 (16)	0.0342 (14)	−0.0088 (11)	0.0150 (12)	0.0015 (11)
N4	0.0338 (14)	0.0381 (17)	0.0365 (14)	−0.0072 (12)	0.0131 (11)	−0.0015 (11)
N5	0.0372 (15)	0.0432 (19)	0.0556 (17)	0.0008 (13)	0.0112 (13)	0.0039 (13)
N6	0.0284 (13)	0.0368 (17)	0.0402 (14)	−0.0008 (11)	0.0139 (11)	0.0026 (11)
C1	0.0334 (18)	0.074 (3)	0.053 (2)	0.0024 (17)	0.0168 (17)	0.0196 (18)
C2	0.0343 (17)	0.045 (2)	0.0317 (17)	−0.0052 (14)	0.0096 (13)	0.0052 (14)
C3	0.053 (2)	0.050 (2)	0.0429 (18)	−0.0138 (16)	0.0298 (16)	−0.0023 (15)
C4	0.0370 (17)	0.041 (2)	0.0308 (17)	−0.0088 (14)	0.0194 (14)	0.0019 (13)
C5	0.056 (2)	0.040 (2)	0.046 (2)	−0.0011 (17)	0.0080 (17)	0.0124 (15)
C6	0.052 (2)	0.055 (3)	0.039 (2)	−0.0102 (18)	−0.0037 (16)	0.0065 (16)
C7	0.0440 (19)	0.035 (2)	0.0407 (18)	−0.0093 (15)	0.0226 (15)	−0.0005 (14)
C8	0.0414 (19)	0.038 (2)	0.055 (2)	0.0044 (16)	0.0105 (17)	0.0117 (16)
C9	0.0341 (18)	0.047 (2)	0.048 (2)	−0.0074 (16)	0.0036 (15)	0.0023 (16)
C10	0.061 (2)	0.050 (2)	0.047 (2)	−0.0185 (17)	0.0307 (17)	−0.0056 (16)
C11	0.0314 (16)	0.038 (2)	0.0403 (17)	0.0006 (14)	0.0122 (14)	0.0005 (14)
C12	0.0276 (16)	0.042 (2)	0.058 (2)	−0.0003 (15)	0.0167 (15)	−0.0029 (16)

Mn1—N6i	2.251 (2)	C2—H2	0.9300
Mn1—N6ii	2.251 (2)	C3—C4	1.508 (4)
Mn1—N1iii	2.267 (2)	C3—H3A	0.9700
Mn1—N1	2.267 (2)	C3—H3B	0.9700
Mn1—Cl1iii	2.5655 (8)	C4—C5	1.373 (4)
Mn1—Cl1	2.5655 (8)	C4—C9	1.378 (4)
N1—C2	1.327 (3)	C5—C6	1.377 (4)
N1—C1	1.342 (3)	C5—H5	0.9300
N2—C1	1.316 (3)	C6—C7	1.375 (4)
N2—N3	1.357 (3)	C6—H6	0.9300
N3—C2	1.321 (3)	C7—C8	1.376 (4)
N3—C3	1.466 (3)	C7—C10	1.506 (4)
N4—C11	1.325 (3)	C8—C9	1.378 (4)
N4—N5	1.356 (3)	C8—H8	0.9300
N4—C10	1.464 (3)	C9—H9	0.9300
N5—C12	1.315 (4)	C10—H10A	0.9700
N6—C11	1.320 (3)	C10—H10B	0.9700
N6—C12	1.344 (4)	C11—H11	0.9300
N6—Mn1iv	2.251 (2)	C12—H12	0.9300
C1—H1	0.9300
N6i—Mn1—N6ii	180.0	N3—C3—H3A	109.3
N6i—Mn1—N1iii	92.51 (8)	C4—C3—H3A	109.3
N6ii—Mn1—N1iii	87.49 (8)	N3—C3—H3B	109.3
N6i—Mn1—N1	87.49 (8)	C4—C3—H3B	109.3
N6ii—Mn1—N1	92.51 (8)	H3A—C3—H3B	107.9
N1iii—Mn1—N1	180.00 (12)	C5—C4—C9	117.8 (3)
N6i—Mn1—Cl1iii	90.81 (6)	C5—C4—C3	120.4 (3)
N6ii—Mn1—Cl1iii	89.19 (6)	C9—C4—C3	121.8 (3)
N1iii—Mn1—Cl1iii	89.34 (6)	C4—C5—C6	121.2 (3)
N1—Mn1—Cl1iii	90.66 (6)	C4—C5—H5	119.4
N6i—Mn1—Cl1	89.19 (6)	C6—C5—H5	119.4
N6ii—Mn1—Cl1	90.81 (6)	C7—C6—C5	120.9 (3)
N1iii—Mn1—Cl1	90.66 (6)	C7—C6—H6	119.6
N1—Mn1—Cl1	89.34 (6)	C5—C6—H6	119.6
Cl1iii—Mn1—Cl1	180.0	C6—C7—C8	118.3 (3)
C2—N1—C1	101.8 (2)	C6—C7—C10	120.6 (3)
C2—N1—Mn1	126.18 (18)	C8—C7—C10	121.1 (3)
C1—N1—Mn1	131.04 (18)	C7—C8—C9	120.6 (3)
C1—N2—N3	101.7 (2)	C7—C8—H8	119.7
C2—N3—N2	109.8 (2)	C9—C8—H8	119.7
C2—N3—C3	128.3 (2)	C8—C9—C4	121.3 (3)
N2—N3—C3	121.9 (2)	C8—C9—H9	119.4
C11—N4—N5	110.0 (2)	C4—C9—H9	119.4
C11—N4—C10	128.7 (2)	N4—C10—C7	112.7 (2)
N5—N4—C10	121.2 (2)	N4—C10—H10A	109.0
C12—N5—N4	101.6 (2)	C7—C10—H10A	109.0
C11—N6—C12	102.3 (2)	N4—C10—H10B	109.0
C11—N6—Mn1iv	127.6 (2)	C7—C10—H10B	109.0
C12—N6—Mn1iv	128.76 (18)	H10A—C10—H10B	107.8
N2—C1—N1	115.9 (3)	N6—C11—N4	110.5 (3)
N2—C1—H1	122.1	N6—C11—H11	124.8
N1—C1—H1	122.1	N4—C11—H11	124.8
N3—C2—N1	110.8 (2)	N5—C12—N6	115.6 (2)
N3—C2—H2	124.6	N5—C12—H12	122.2
N1—C2—H2	124.6	N6—C12—H12	122.2
N3—C3—C4	111.7 (2)
N6i—Mn1—N1—C2	69.1 (2)	N3—C3—C4—C5	−90.4 (3)
N6ii—Mn1—N1—C2	−110.9 (2)	N3—C3—C4—C9	88.3 (3)
N1iii—Mn1—N1—C2	−133 (100)	C9—C4—C5—C6	−0.9 (4)
Cl1iii—Mn1—N1—C2	159.9 (2)	C3—C4—C5—C6	177.9 (3)
Cl1—Mn1—N1—C2	−20.1 (2)	C4—C5—C6—C7	−0.2 (5)
N6i—Mn1—N1—C1	−97.5 (3)	C5—C6—C7—C8	1.8 (5)
N6ii—Mn1—N1—C1	82.5 (3)	C5—C6—C7—C10	−178.3 (3)
N1iii—Mn1—N1—C1	60 (100)	C6—C7—C8—C9	−2.4 (4)
Cl1iii—Mn1—N1—C1	−6.7 (3)	C10—C7—C8—C9	177.7 (3)
Cl1—Mn1—N1—C1	173.3 (3)	C7—C8—C9—C4	1.3 (5)
C1—N2—N3—C2	0.2 (3)	C5—C4—C9—C8	0.3 (4)
C1—N2—N3—C3	−179.4 (3)	C3—C4—C9—C8	−178.5 (2)
C11—N4—N5—C12	0.0 (3)	C11—N4—C10—C7	−124.3 (3)
C10—N4—N5—C12	175.2 (2)	N5—N4—C10—C7	61.5 (4)
N3—N2—C1—N1	−1.0 (4)	C6—C7—C10—N4	−98.4 (3)
C2—N1—C1—N2	1.4 (4)	C8—C7—C10—N4	81.5 (4)
Mn1—N1—C1—N2	170.3 (2)	C12—N6—C11—N4	−0.1 (3)
N2—N3—C2—N1	0.7 (3)	Mn1iv—N6—C11—N4	167.33 (17)
C3—N3—C2—N1	−179.7 (3)	N5—N4—C11—N6	0.1 (3)
C1—N1—C2—N3	−1.2 (3)	C10—N4—C11—N6	−174.7 (2)
Mn1—N1—C2—N3	−170.87 (18)	N4—N5—C12—N6	−0.1 (3)
C2—N3—C3—C4	74.3 (4)	C11—N6—C12—N5	0.1 (3)
N2—N3—C3—C4	−106.2 (3)	Mn1iv—N6—C12—N5	−167.11 (19)

D—H···A	D—H	H···A	D···A	D—H···A
C9—H9···N5v	0.93	2.61	3.523 (4)	168
C11—H11···Cl1vi	0.93	2.77	3.635 (3)	155

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C9—H9⋯N5i	0.93	2.61	3.523 (4)	168
C11—H11⋯Cl1ii	0.93	2.77	3.635 (3)	155

Symmetry codes: (i) ; (ii) .