Di-aqua-dichlorido-bis-(pyridine-κN)cobalt(II).

The title mol-ecule, [CoCl2(C5H5N)2(H2O)2], has -1 symmetry with the Co(II) ion situated on an inversion centre. The cation has a distorted octa-hedral coordination environment and is surrounded by two N and two Cl atoms in the equatorial plane, while the coordinating water O atoms occupy the axial positions. The crystal exhibits nonmerohedral twinning with two domain states, the volume fractions of which were refined to 0.883 (2) and 0.117 (3). The crystal packing is stabilized by O-H⋯Cl hydrogen-bond inter-actions, forming two-dimensional networks lying parallel to (001). The crystal packing also features π-π inter-actions between the pyridine rings, with centroid-centroid separations of 3.493 (3) and 3.545 (3) Å.

Related literature

For biological activity and potential applications of mixed-ligand cobalt complexes, see: Arslan et al. (2009 ▶) (anti­microbial activity); Delehanty et al. (2008 ▶) (anti­viral activity); Sayed et al. (1992 ▶) (anti­tumor activity); Teicher et al. (1990 ▶) (anti­tumor and cytotoxic activities); Milaeva et al. (2013 ▶) (biochemical properties of CoII). For related structures, see: Li et al. (2009 ▶); Zhu & Zhou (2008 ▶). For graph-set motifs, see: Etter et al. (1990 ▶).

Experimental

Crystal data

[CoCl2(C5H5N)2(H2O)2]

M = 324.06

Triclinic,

a = 6.2028 (2) Å

b = 6.5971 (1) Å

c = 8.5963 (2) Å

α = 109.734 (2)°

β = 102.621 (3)°

γ = 97.031 (2)°

V = 315.65 (1) Å3

Z = 1

Mo Kα radiation

μ = 1.77 mm−1

T = 293 K

0.25 × 0.2 × 0.18 mm

Data collection

Oxford Diffraction Xcalibur diffractometer

Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2009 ▶) T min = 0.576, T max = 0.618

2211 measured reflections

2211 independent reflections

1926 reflections with I > 2σ(I)

Refinement

R[F 2 > 2σ(F 2)] = 0.047

wR(F 2) = 0.149

S = 1.16

2211 reflections

88 parameters

3 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.71 e Å−3

Δρmin = −0.99 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, 2012 ▶); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2009 ▶) and TwinRotMat (Bolte, 2004 ▶).

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536813022484/fb2288sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536813022484/fb2288Isup2.hkl

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

[CoCl2(C5H5N)2(H2O)2]	Z = 1
Mr = 324.06	F(000) = 165
Triclinic, P1	Dx = 1.705 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 6.2028 (2) Å	Cell parameters from 2211 reflections
b = 6.5971 (1) Å	θ = 2.6–26.7°
c = 8.5963 (2) Å	µ = 1.77 mm−1
α = 109.734 (2)°	T = 293 K
β = 102.621 (3)°	Block, pink
γ = 97.031 (2)°	0.25 × 0.2 × 0.18 mm
V = 315.65 (1) Å3

Oxford Diffraction Xcalibur diffractometer	2211 independent reflections
Radiation source: Fine-focus sealed tube, Enhance (Mo) X-ray Source	1926 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.000
ω scans	θmax = 26.7°, θmin = 2.6°
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2009)	h = −7→7
Tmin = 0.576, Tmax = 0.618	k = −8→8
2211 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)] = 0.047	Hydrogen site location: difference Fourier map
wR(F2) = 0.149	H atoms treated by a mixture of independent and constrained refinement
S = 1.16	w = 1/[σ2(Fo2) + (0.0878P)2 + 0.6139P] where P = (Fo2 + 2Fc2)/3
2211 reflections	(Δ/σ)max < 0.001
88 parameters	Δρmax = 0.71 e Å−3
3 restraints	Δρmin = −0.99 e Å−3
22 constraints

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 > 2sigma(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	0.2308 (7)	0.2281 (6)	0.3845 (5)	0.0301 (9)
H1	0.3593	0.2270	0.3453	0.036*
C2	0.2576 (7)	0.3179 (7)	0.5588 (5)	0.0374 (10)
H2	0.4012	0.3792	0.6352	0.045*
C3	0.0695 (8)	0.3160 (7)	0.6187 (5)	0.0380 (10)
H3	0.0834	0.3749	0.7361	0.046*
C4	−0.1391 (7)	0.2252 (7)	0.5014 (5)	0.0339 (9)
H4	−0.2690	0.2200	0.5386	0.041*
C5	−0.1549 (7)	0.1418 (7)	0.3281 (5)	0.0297 (8)
H5	−0.2975	0.0832	0.2499	0.036*
N1	0.0267 (5)	0.1418 (5)	0.2680 (4)	0.0247 (7)
O1	0.2699 (4)	0.2637 (4)	0.0415 (4)	0.0299 (7)
H1A	0.264 (8)	0.388 (4)	0.045 (6)	0.045*
H1B	0.365 (6)	0.210 (6)	0.000 (6)	0.045*
Cl1	−0.27270 (14)	0.23327 (14)	−0.06014 (12)	0.0295 (3)
Co1	0.0000	0.0000	0.0000	0.0209 (2)

	U11	U22	U33	U12	U13	U23
C1	0.028 (2)	0.028 (2)	0.029 (2)	0.0014 (16)	0.0024 (16)	0.0087 (17)
C2	0.040 (2)	0.029 (2)	0.031 (2)	0.0004 (18)	−0.0014 (19)	0.0059 (18)
C3	0.063 (3)	0.026 (2)	0.025 (2)	0.013 (2)	0.014 (2)	0.0074 (18)
C4	0.046 (3)	0.030 (2)	0.034 (2)	0.0138 (18)	0.0216 (19)	0.0147 (19)
C5	0.029 (2)	0.027 (2)	0.030 (2)	0.0039 (16)	0.0112 (16)	0.0053 (17)
N1	0.0250 (16)	0.0209 (15)	0.0256 (16)	0.0024 (12)	0.0082 (13)	0.0057 (13)
O1	0.0244 (15)	0.0231 (14)	0.0428 (17)	0.0016 (11)	0.0134 (13)	0.0117 (14)
Cl1	0.0237 (5)	0.0240 (5)	0.0383 (6)	0.0052 (4)	0.0082 (4)	0.0089 (4)
Co1	0.0170 (3)	0.0183 (4)	0.0228 (4)	−0.0001 (2)	0.0053 (3)	0.0035 (3)

C1—N1	1.347 (5)	C5—H5	0.9300
C1—C2	1.376 (5)	N1—Co1	2.133 (3)
C1—H1	0.9300	O1—Co1	2.136 (2)
C2—C3	1.375 (6)	O1—H1A	0.817 (10)
C2—H2	0.9300	O1—H1B	0.812 (10)
C3—C4	1.372 (6)	Cl1—Co1	2.5078 (9)
C3—H3	0.9300	Co1—N1i	2.133 (3)
C4—C5	1.379 (6)	Co1—O1i	2.136 (2)
C4—H4	0.9300	Co1—Cl1i	2.5078 (9)
C5—N1	1.338 (5)
N1—C1—C2	122.9 (4)	Co1—O1—H1A	129 (3)
N1—C1—H1	118.6	Co1—O1—H1B	108 (3)
C2—C1—H1	118.6	H1A—O1—H1B	115 (3)
C3—C2—C1	119.2 (4)	N1—Co1—N1i	180.0
C3—C2—H2	120.4	N1—Co1—O1i	92.24 (11)
C1—C2—H2	120.4	N1i—Co1—O1i	87.76 (11)
C4—C3—C2	118.5 (4)	N1—Co1—O1	87.76 (11)
C4—C3—H3	120.8	N1i—Co1—O1	92.24 (11)
C2—C3—H3	120.8	O1i—Co1—O1	180.0
C3—C4—C5	119.5 (4)	N1—Co1—Cl1i	89.65 (8)
C3—C4—H4	120.2	N1i—Co1—Cl1i	90.35 (8)
C5—C4—H4	120.2	O1i—Co1—Cl1i	88.46 (7)
N1—C5—C4	122.6 (4)	O1—Co1—Cl1i	91.54 (7)
N1—C5—H5	118.7	N1—Co1—Cl1	90.35 (8)
C4—C5—H5	118.7	N1i—Co1—Cl1	89.65 (8)
C5—N1—C1	117.3 (3)	O1i—Co1—Cl1	91.54 (7)
C5—N1—Co1	122.1 (3)	O1—Co1—Cl1	88.46 (7)
C1—N1—Co1	120.5 (3)	Cl1i—Co1—Cl1	180.0
N1—C1—C2—C3	1.5 (6)	C5—N1—Co1—O1i	−37.2 (3)
C1—C2—C3—C4	−0.4 (6)	C1—N1—Co1—O1i	140.2 (3)
C2—C3—C4—C5	−0.9 (6)	C5—N1—Co1—O1	142.8 (3)
C3—C4—C5—N1	1.2 (6)	C1—N1—Co1—O1	−39.8 (3)
C4—C5—N1—C1	−0.1 (6)	C5—N1—Co1—Cl1i	−125.6 (3)
C4—C5—N1—Co1	177.4 (3)	C1—N1—Co1—Cl1i	51.8 (3)
C2—C1—N1—C5	−1.3 (6)	C5—N1—Co1—Cl1	54.4 (3)
C2—C1—N1—Co1	−178.8 (3)	C1—N1—Co1—Cl1	−128.2 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···Cl1ii	0.82 (3)	2.45 (3)	3.266 (3)	176 (5)
O1—H1B···Cl1iii	0.81 (4)	2.41 (4)	3.156 (3)	153 (4)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1A⋯Cl1i	0.82 (3)	2.45 (3)	3.266 (3)	176 (5)
O1—H1B⋯Cl1ii	0.81 (4)	2.41 (4)	3.156 (3)	153 (4)

Symmetry codes: (i) ; (ii) .