Diaqua-dichloridobis(pyridine-κN)manganese(II).

The molecular title compound, [MnCl(2)(C(5)H(5)N)(2)(H(2)O)(2)], lies about an inversion centre. The Mn(II) atom is in an all-trans octa-hedral environment defined by two water mol-ecules, two chloride anions and two pyridine ligands. An inter-molecular hydrogen-bonding inter-action between a water mol-ecule and a chloride anion bonded to an adjacent Mn(II) atom generates an eight-membered ring. The crystal packing exhibits two inter-molecular π-π stacking inter-actions between the aromatic rings, with centroid-centroid distances of 3.485 (12) and 3.532 (12) Å.

Related literature

For hydrogen-bond motifs, see: Frost et al. (2006 ▶). For related structures, see: Cotton et al. (1995 ▶); Kruszynski et al. (2001 ▶).

Experimental

Crystal data

[MnCl2(C5H5N)2(H2O)2]

M = 320.07

Triclinic,

a = 6.2290 (5) Å

b = 6.6327 (5) Å

c = 8.6831 (7) Å

α = 108.931 (7)°

β = 103.499 (7)°

γ = 96.969 (6)°

V = 322.30 (4) Å3

Z = 1

Mo Kα radiation

μ = 1.43 mm−1

T = 150 K

0.26 × 0.14 × 0.07 mm

Data collection

Oxford Diffraction Xcalibur Eos diffractometer

Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2009 ▶) T min = 0.733, T max = 1.000

1951 measured reflections

1137 independent reflections

1031 reflections with I > 2σ(I)

R int = 0.022

Refinement

R[F 2 > 2σ(F 2)] = 0.022

wR(F 2) = 0.056

S = 1.05

1137 reflections

87 parameters

2 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.27 e Å−3

Δρmin = −0.22 e Å−3

Data collection: CrysAlis CCD (Oxford Diffraction, 2009 ▶); cell refinement: CrysAlis RED (Oxford Diffraction, 2009 ▶); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997 ▶) and PLATON (Spek, 2009 ▶); software used to prepare material for publication: PLATON.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S160053681103546X/ng5215sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S160053681103546X/ng5215Isup2.hkl

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

[MnCl2(C5H5N)2(H2O)2]	Z = 1
Mr = 320.07	F(000) = 163
Triclinic, P1	Dx = 1.649 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 6.2290 (5) Å	Cell parameters from 1883 reflections
b = 6.6327 (5) Å	θ = 2.6–28.8°
c = 8.6831 (7) Å	µ = 1.43 mm−1
α = 108.931 (7)°	T = 150 K
β = 103.499 (7)°	Block, colorless
γ = 96.969 (6)°	0.26 × 0.14 × 0.07 mm
V = 322.30 (4) Å3

Oxford Diffraction Xcalibur Eos diffractometer	1137 independent reflections
Radiation source: fine-focus sealed tube	1031 reflections with I > 2σ(I)
graphite	Rint = 0.022
Detector resolution: 15.9821 pixels mm-1	θmax = 25.0°, θmin = 2.6°
ω scans	h = −7→5
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2009)	k = −7→7
Tmin = 0.733, Tmax = 1.000	l = −10→10
1951 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)] = 0.022	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.056	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ2(Fo2) + (0.0294P)2 + 0.1426P] where P = (Fo2 + 2Fc2)/3
1137 reflections	(Δ/σ)max = 0.011
87 parameters	Δρmax = 0.27 e Å−3
2 restraints	Δρmin = −0.22 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
H1A	0.097 (2)	−0.252 (4)	0.484 (3)	0.038 (7)*
H1B	0.237 (5)	−0.3957 (19)	0.455 (3)	0.045 (8)*
Mn1	0.5000	0.0000	0.5000	0.00900 (13)
Cl1	0.22317 (7)	0.23567 (7)	0.43191 (5)	0.01375 (13)
N1	0.4713 (2)	−0.1480 (2)	0.22133 (17)	0.0115 (3)
O1	0.2181 (2)	−0.2694 (2)	0.45397 (16)	0.0150 (3)
C3	0.6365 (3)	−0.2269 (3)	−0.0085 (2)	0.0169 (4)
H3	0.7657	−0.2195	−0.0444	0.020*
C2	0.4261 (3)	−0.3200 (3)	−0.1260 (2)	0.0186 (4)
H2	0.4112	−0.3782	−0.2419	0.022*
C4	0.6529 (3)	−0.1449 (3)	0.1626 (2)	0.0139 (4)
H4	0.7956	−0.0850	0.2407	0.017*
C5	0.2673 (3)	−0.2372 (3)	0.1057 (2)	0.0147 (4)
H5	0.1398	−0.2401	0.1440	0.018*
C1	0.2383 (3)	−0.3246 (3)	−0.0671 (2)	0.0188 (4)
H1	0.0943	−0.3857	−0.1429	0.023*

	U11	U22	U33	U12	U13	U23
Mn1	0.0090 (2)	0.0087 (2)	0.0082 (2)	0.00120 (14)	0.00223 (14)	0.00214 (15)
Cl1	0.0119 (2)	0.0125 (2)	0.0175 (2)	0.00426 (17)	0.00427 (18)	0.00570 (18)
N1	0.0138 (8)	0.0098 (7)	0.0107 (7)	0.0030 (6)	0.0030 (6)	0.0037 (6)
O1	0.0135 (7)	0.0115 (7)	0.0213 (7)	0.0018 (5)	0.0070 (5)	0.0066 (6)
C3	0.0228 (10)	0.0162 (10)	0.0186 (9)	0.0092 (8)	0.0120 (8)	0.0092 (8)
C2	0.0336 (11)	0.0135 (9)	0.0102 (8)	0.0087 (8)	0.0064 (8)	0.0051 (7)
C4	0.0144 (9)	0.0114 (9)	0.0151 (9)	0.0038 (7)	0.0030 (7)	0.0043 (7)
C5	0.0139 (9)	0.0140 (9)	0.0154 (9)	0.0011 (7)	0.0028 (7)	0.0060 (7)
C1	0.0207 (10)	0.0148 (10)	0.0138 (9)	0.0010 (8)	−0.0030 (8)	0.0031 (8)

Mn1—O1i	2.2100 (13)	C3—C2	1.382 (3)
Mn1—O1	2.2100 (13)	C3—C4	1.381 (2)
Mn1—N1	2.2505 (14)	C3—H3	0.9300
Mn1—N1i	2.2505 (14)	C2—C1	1.383 (3)
Mn1—Cl1	2.5582 (4)	C2—H2	0.9300
Mn1—Cl1i	2.5582 (4)	C4—H4	0.9300
N1—C4	1.346 (2)	C5—C1	1.379 (3)
N1—C5	1.345 (2)	C5—H5	0.9300
O1—H1A	0.8629 (10)	C1—H1	0.9300
O1—H1B	0.8630 (10)
O1i—Mn1—O1	180.00 (5)	Mn1—O1—H1A	124.5 (16)
O1i—Mn1—N1	92.86 (5)	Mn1—O1—H1B	123.3 (18)
O1—Mn1—N1	87.14 (5)	H1A—O1—H1B	105 (2)
O1i—Mn1—N1i	87.14 (5)	C2—C3—C4	119.36 (17)
O1—Mn1—N1i	92.86 (5)	C2—C3—H3	120.3
N1—Mn1—N1i	180.00 (3)	C4—C3—H3	120.3
O1i—Mn1—Cl1	88.86 (3)	C3—C2—C1	118.34 (17)
O1—Mn1—Cl1	91.14 (3)	C3—C2—H2	120.8
N1—Mn1—Cl1	89.26 (4)	C1—C2—H2	120.8
N1i—Mn1—Cl1	90.74 (4)	N1—C4—C3	122.77 (17)
O1i—Mn1—Cl1i	91.14 (3)	N1—C4—H4	118.6
O1—Mn1—Cl1i	88.86 (3)	C3—C4—H4	118.6
N1—Mn1—Cl1i	90.74 (4)	N1—C5—C1	123.08 (17)
N1i—Mn1—Cl1i	89.26 (4)	N1—C5—H5	118.5
Cl1—Mn1—Cl1i	180.0	C1—C5—H5	118.5
C4—N1—C5	117.32 (15)	C5—C1—C2	119.12 (17)
C4—N1—Mn1	122.28 (11)	C5—C1—H1	120.4
C5—N1—Mn1	120.36 (12)	C2—C1—H1	120.4
O1i—Mn1—N1—C4	35.44 (13)	Cl1i—Mn1—N1—C5	126.61 (12)
O1—Mn1—N1—C4	−144.56 (13)	C4—C3—C2—C1	0.9 (3)
N1i—Mn1—N1—C4	174 (7)	C5—N1—C4—C3	0.5 (2)
Cl1—Mn1—N1—C4	124.26 (13)	Mn1—N1—C4—C3	−177.19 (13)
Cl1i—Mn1—N1—C4	−55.74 (13)	C2—C3—C4—N1	−1.2 (3)
O1i—Mn1—N1—C5	−142.21 (13)	C4—N1—C5—C1	0.3 (3)
O1—Mn1—N1—C5	37.79 (13)	Mn1—N1—C5—C1	178.05 (14)
N1i—Mn1—N1—C5	−4(7)	N1—C5—C1—C2	−0.5 (3)
Cl1—Mn1—N1—C5	−53.39 (12)	C3—C2—C1—C5	−0.2 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1B···Cl1ii	0.86 (1)	2.38 (1)	3.2301 (13)	170 (2)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1B⋯Cl1i	0.86 (1)	2.38 (1)	3.2301 (13)	170 (2)

Symmetry code: (i) .