trans-Tetra-aqua-bis[3-(3-pyrid-yl)acrylato-κN]cobalt(II).

The asymmetric unit of the title compound, [Co(C(8)H(6)NO(2))(2)(H(2)O)(4)], contains one half-mol-ecule. The Co(II) atom lies on an inversion centre and is coordinated by two N atoms of the pyridine rings of 3-(3-pyrid-yl)acrylate anions and four O atoms of water mol-ecules in a distorted octa-hedral coordination geometry. In the crystal structure, inter-molecular O-H⋯O hydrogen bonds link the mol-ecules, forming a three-dimensional network.

Related literature

For related literature, see: Ayyappan et al. (2001 ▶); Kurmoo et al. (2005 ▶); Tong et al. (2003 ▶); Zhou et al. (2006 ▶); For related structures, see: Huang et al. (2005 ▶); Tang et al. (2006 ▶); Yang et al. (2006 ▶).

Experimental

Crystal data

[Co(C8H6NO2)2(H2O)4]

M = 427.27

Monoclinic,

a = 11.235 (1) Å

b = 7.020 (1) Å

c = 12.012 (1) Å

β = 112.81 (1)°

V = 873.29 (18) Å3

Z = 2

Mo Kα radiation

μ = 1.03 mm−1

T = 294 (2) K

0.40 × 0.25 × 0.20 mm

Data collection

Siemens P4 diffractometer

Absorption correction: ψ scan (XEMP; Siemens, 1994 ▶) T min = 0.672, T max = 0.808

3307 measured reflections

2533 independent reflections

2255 reflections with I > 2σ(I)

R int = 0.030

3 standard reflections every 97 reflections intensity decay: 2.5%

Refinement

R[F 2 > 2σ(F 2)] = 0.038

wR(F 2) = 0.156

S = 1.10

2533 reflections

124 parameters

H-atom parameters constrained

Δρmax = 0.65 e Å−3

Δρmin = −0.84 e Å−3

Data collection: XSCANS (Siemens, 1994 ▶); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 (Farrugia, 1997 ▶); software used to prepare material for publication: enCIFer (Allen et al., 2004 ▶).

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808002559/hk2421sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808002559/hk2421Isup2.hkl

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

[Co(C8H6NO2)2(H2O)4]	F000 = 442
Mr = 427.27	Dx = 1.625 Mg m−3
Monoclinic, P21/n	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 25 reflections
a = 11.235 (1) Å	θ = 2.5–8.7º
b = 7.020 (1) Å	µ = 1.03 mm−1
c = 12.012 (1) Å	T = 294 (2) K
β = 112.81 (1)º	Block, pink
V = 873.29 (18) Å3	0.40 × 0.25 × 0.20 mm
Z = 2

Siemens P4 diffractometer	Rint = 0.030
Radiation source: fine-focus sealed tube	θmax = 30.0º
Monochromator: graphite	θmin = 2.1º
T = 294(2) K	h = −1→15
2θ/ω scans	k = −1→9
Absorption correction: ψ scan(XEMP; Siemens, 1994)	l = −16→15
Tmin = 0.672, Tmax = 0.808	3 standard reflections
3307 measured reflections	every 97 reflections
2533 independent reflections	intensity decay: 2.5%
2255 reflections with I > 2σ(I)

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.038	H-atom parameters constrained
wR(F2) = 0.156	w = 1/[σ2(Fo2) + (0.1034P)2 + 0.5011P] where P = (Fo2 + 2Fc2)/3
S = 1.10	(Δ/σ)max < 0.001
2533 reflections	Δρmax = 0.65 e Å−3
124 parameters	Δρmin = −0.84 e Å−3
Primary atom site location: structure-invariant direct methods	Extinction correction: none

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
Co	0.5000	0.5000	0.5000	0.01873 (16)
N1	0.44388 (17)	0.5543 (3)	0.65137 (17)	0.0228 (4)
O1	−0.13338 (15)	0.6559 (3)	0.61120 (16)	0.0328 (4)
O2	−0.12936 (18)	0.5143 (2)	0.77834 (18)	0.0264 (4)
O1W	0.38329 (15)	0.2573 (2)	0.45303 (14)	0.0257 (3)
H1W	0.3959	0.1739	0.4111	0.032*
H2W	0.3072	0.2884	0.4306	0.032*
O2W	0.33927 (15)	0.6646 (2)	0.39394 (15)	0.0270 (3)
H3W	0.2800	0.6092	0.3407	0.032*
H4W	0.3567	0.7701	0.3751	0.032*
C1	0.3185 (2)	0.5672 (3)	0.63318 (19)	0.0236 (4)
H1	0.2578	0.5545	0.5546	0.028*
C2	0.27363 (19)	0.5986 (3)	0.72477 (19)	0.0217 (4)
C3	0.3653 (2)	0.6228 (3)	0.84170 (19)	0.0248 (4)
H3	0.3400	0.6463	0.9055	0.030*
C4	0.4946 (2)	0.6114 (4)	0.86108 (19)	0.0273 (4)
H4	0.5574	0.6271	0.9384	0.033*
C5	0.5303 (2)	0.5765 (3)	0.7649 (2)	0.0243 (4)
H5	0.6177	0.5681	0.7795	0.029*
C6	0.1337 (2)	0.6061 (3)	0.69088 (19)	0.0238 (4)
H6	0.0838	0.6301	0.6100	0.029*
C7	0.0699 (2)	0.5824 (3)	0.7628 (2)	0.0249 (4)
H7	0.1153	0.5635	0.8452	0.030*
C8	−0.07372 (19)	0.5859 (3)	0.71227 (19)	0.0216 (4)

	U11	U22	U33	U12	U13	U23
Co	0.0127 (2)	0.0260 (2)	0.0190 (2)	−0.00015 (12)	0.00773 (16)	−0.00068 (12)
N1	0.0157 (8)	0.0320 (9)	0.0231 (8)	−0.0009 (7)	0.0103 (6)	−0.0001 (7)
O1	0.0190 (7)	0.0495 (10)	0.0296 (8)	−0.0006 (7)	0.0091 (6)	0.0048 (7)
O2	0.0215 (8)	0.0310 (9)	0.0317 (9)	−0.0023 (6)	0.0158 (7)	−0.0007 (6)
O1W	0.0187 (7)	0.0311 (8)	0.0281 (8)	−0.0023 (6)	0.0098 (6)	−0.0046 (6)
O2W	0.0178 (7)	0.0323 (8)	0.0292 (8)	−0.0012 (6)	0.0072 (6)	0.0063 (6)
C1	0.0155 (8)	0.0353 (11)	0.0219 (9)	−0.0015 (8)	0.0092 (7)	−0.0026 (8)
C2	0.0167 (8)	0.0272 (9)	0.0240 (9)	−0.0002 (7)	0.0108 (7)	−0.0010 (7)
C3	0.0220 (9)	0.0341 (11)	0.0209 (9)	0.0016 (8)	0.0111 (8)	−0.0010 (8)
C4	0.0205 (9)	0.0390 (11)	0.0204 (9)	0.0006 (8)	0.0058 (7)	−0.0017 (8)
C5	0.0166 (9)	0.0301 (11)	0.0265 (10)	−0.0004 (8)	0.0086 (8)	−0.0012 (8)
C6	0.0168 (8)	0.0306 (10)	0.0252 (9)	0.0005 (7)	0.0097 (7)	−0.0011 (8)
C7	0.0169 (9)	0.0337 (11)	0.0256 (9)	−0.0012 (8)	0.0098 (7)	−0.0030 (8)
C8	0.0179 (8)	0.0248 (9)	0.0252 (9)	−0.0014 (7)	0.0117 (7)	−0.0046 (7)

Co—O1Wi	2.0895 (16)	C1—C2	1.394 (3)
Co—O1W	2.0895 (16)	C1—H1	0.9300
Co—O2Wi	2.1061 (16)	C2—C3	1.393 (3)
Co—O2W	2.1061 (16)	C2—C6	1.465 (3)
Co—N1i	2.1765 (18)	C3—C4	1.382 (3)
Co—N1	2.1765 (18)	C3—H3	0.9300
N1—C5	1.342 (3)	C4—C5	1.384 (3)
N1—C1	1.343 (3)	C4—H4	0.9300
O1—C8	1.238 (3)	C5—H5	0.9300
O2—C8	1.288 (3)	C6—C7	1.329 (3)
O1W—H1W	0.82	C6—H6	0.9300
O1W—H2W	0.82	C7—C8	1.488 (3)
O2W—H3W	0.82	C7—H7	0.9300
O2W—H4W	0.82
O1Wi—Co—O1W	180.0	N1—C1—C2	124.1 (2)
O1Wi—Co—O2Wi	89.02 (6)	N1—C1—H1	118.0
O1W—Co—O2Wi	90.98 (6)	C2—C1—H1	118.0
O1Wi—Co—O2W	90.98 (6)	C3—C2—C1	117.57 (19)
O1W—Co—O2W	89.02 (6)	C3—C2—C6	124.77 (18)
O2Wi—Co—O2W	180.0	C1—C2—C6	117.65 (19)
O1Wi—Co—N1i	90.78 (7)	C4—C3—C2	118.75 (19)
O1W—Co—N1i	89.22 (7)	C4—C3—H3	120.6
O2Wi—Co—N1i	87.20 (7)	C2—C3—H3	120.6
O2W—Co—N1i	92.80 (7)	C3—C4—C5	119.7 (2)
O1Wi—Co—N1	89.22 (7)	C3—C4—H4	120.1
O1W—Co—N1	90.78 (7)	C5—C4—H4	120.1
O2Wi—Co—N1	92.80 (7)	N1—C5—C4	122.64 (19)
O2W—Co—N1	87.20 (7)	N1—C5—H5	118.7
N1i—Co—N1	180.0	C4—C5—H5	118.7
C5—N1—C1	117.26 (18)	C7—C6—C2	127.3 (2)
C5—N1—Co	122.64 (14)	C7—C6—H6	116.4
C1—N1—Co	120.10 (14)	C2—C6—H6	116.4
Co—O1W—H1W	120.6	C6—C7—C8	120.3 (2)
Co—O1W—H2W	109.7	C6—C7—H7	119.8
H1W—O1W—H2W	113.2	C8—C7—H7	119.8
Co—O2W—H3W	117.2	O1—C8—O2	123.5 (2)
Co—O2W—H4W	114.9	O1—C8—C7	119.73 (19)
H3W—O2W—H4W	115.0	O2—C8—C7	116.8 (2)
O1Wi—Co—N1—C5	−54.14 (19)	C1—C2—C3—C4	−1.1 (3)
O1W—Co—N1—C5	125.86 (19)	C6—C2—C3—C4	179.7 (2)
O2Wi—Co—N1—C5	34.84 (19)	C2—C3—C4—C5	0.0 (4)
O2W—Co—N1—C5	−145.16 (19)	C1—N1—C5—C4	0.0 (4)
O1Wi—Co—N1—C1	125.68 (19)	Co—N1—C5—C4	179.86 (18)
O1W—Co—N1—C1	−54.32 (19)	C3—C4—C5—N1	0.5 (4)
O2Wi—Co—N1—C1	−145.34 (19)	C3—C2—C6—C7	−20.7 (4)
O2W—Co—N1—C1	34.66 (19)	C1—C2—C6—C7	160.2 (2)
C5—N1—C1—C2	−1.2 (4)	C2—C6—C7—C8	−177.2 (2)
Co—N1—C1—C2	178.93 (18)	C6—C7—C8—O1	−17.7 (3)
N1—C1—C2—C3	1.8 (4)	C6—C7—C8—O2	162.4 (2)
N1—C1—C2—C6	−179.0 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H3W···O2ii	0.82	1.95	2.764 (3)	175
O2W—H4W···O2iii	0.82	1.95	2.741 (2)	161
O1W—H2W···O1ii	0.82	1.86	2.678 (2)	175
O1W—H1W···O2iv	0.82	2.00	2.798 (2)	163

Co—O1W	2.0895 (16)
Co—O2W	2.1061 (16)
Co—N1	2.1765 (18)

O1W—Co—O2W	89.02 (6)
O1W—Co—N1	90.78 (7)
O2W—Co—N1	87.20 (7)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2W—H3W⋯O2i	0.82	1.95	2.764 (3)	175
O2W—H4W⋯O2ii	0.82	1.95	2.741 (2)	161
O1W—H2W⋯O1i	0.82	1.86	2.678 (2)	175
O1W—H1W⋯O2iii	0.82	2.00	2.798 (2)	163

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