Tetra-aqua-bis-(6-chloro-pyridine-3-carboxyl-ato-κO)cobalt(II) tetra-hydrate.

In the title compound, [Co(C(6)H(3)ClNO(2))(2)(H(2)O)(4)]·4H(2)O, the Co(II) cation is located on an inversion center and is coordinated by four water mol-ecules and two 6-chloro-pyridine-3-carboxyl-ate anions in a slightly distorted octa-hedral geometry. In the crystal, complex mol-ecules and lattice water mol-ecules are linked by O-H⋯O and O-H⋯N hydrogen bonds into a three-dimensional network.

Related literature

For background and related structures, see: Long et al. (2007 ▶); Li et al. (2006 ▶).

Experimental

Crystal data

[Co(C6H3ClNO2)2(H2O)4]·4H2O

M = 516.15

Triclinic,

a = 7.0314 (14) Å

b = 7.3569 (15) Å

c = 11.564 (2) Å

α = 86.41 (3)°

β = 77.75 (3)°

γ = 64.80 (3)°

V = 528.7 (2) Å3

Z = 1

Mo Kα radiation

μ = 1.13 mm−1

T = 293 K

0.42 × 0.37 × 0.18 mm

Data collection

Rigaku R-AXIS RAPID diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.754, T max = 0.862

5250 measured reflections

2394 independent reflections

2094 reflections with I > 2σ(I)

R int = 0.065

Refinement

R[F 2 > 2σ(F 2)] = 0.029

wR(F 2) = 0.085

S = 1.16

2394 reflections

134 parameters

H-atom parameters constrained

Δρmax = 0.45 e Å−3

Δρmin = −0.48 e Å−3

Data collection: RAPID-AUTO (Rigaku, 1998 ▶); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004 ▶); program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Click here for additional data file.

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S160053681204319X/xu5631sup1.cif

Click here for additional data file.

Structure factors: contains datablock(s) I. DOI: 10.1107/S160053681204319X/xu5631Isup2.hkl

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

[Co(C6H3ClNO2)2(H2O)4]·4H2O	Z = 1
Mr = 516.15	F(000) = 265
Triclinic, P1	Dx = 1.621 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.0314 (14) Å	Cell parameters from 2394 reflections
b = 7.3569 (15) Å	θ = 3.1–27.5°
c = 11.564 (2) Å	µ = 1.13 mm−1
α = 86.41 (3)°	T = 293 K
β = 77.75 (3)°	Platelet, pink
γ = 64.80 (3)°	0.42 × 0.37 × 0.18 mm
V = 528.7 (2) Å3

Rigaku R-AXIS RAPID diffractometer	2394 independent reflections
Radiation source: fine-focus sealed tube	2094 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.065
ω scans	θmax = 27.5°, θmin = 3.1°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −9→8
Tmin = 0.754, Tmax = 0.862	k = −9→9
5250 measured reflections	l = −15→15

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)] = 0.029	H-atom parameters constrained
wR(F2) = 0.085	w = 1/[σ2(Fo2) + (0.0248P)2 + 0.0893P] where P = (Fo2 + 2Fc2)/3
S = 1.16	(Δ/σ)max = 0.001
2394 reflections	Δρmax = 0.45 e Å−3
134 parameters	Δρmin = −0.48 e Å−3
0 restraints	Extinction correction: SHELXTL (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.356 (12)

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 > 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	0.0000	0.5000	0.02745 (15)
Cl	0.00669 (8)	0.29228 (8)	−0.14887 (5)	0.04646 (18)
O1	0.6093 (2)	0.1896 (2)	0.23682 (12)	0.0371 (3)
O2	0.3932 (2)	0.0600 (2)	0.34210 (12)	0.0362 (3)
OW1	0.77755 (19)	0.0456 (2)	0.42492 (13)	0.0368 (3)
H1WA	0.7475	0.0959	0.3580	0.055*
H1WB	0.8053	0.1204	0.4606	0.055*
OW2	0.3261 (2)	0.3039 (2)	0.55709 (14)	0.0460 (4)
H2WA	0.2602	0.4021	0.5201	0.069*
H2WB	0.3531	0.3527	0.6166	0.069*
OW3	0.5269 (2)	0.5885 (2)	0.26396 (14)	0.0476 (4)
H3WA	0.5745	0.6384	0.2029	0.071*
H3WB	0.5535	0.4718	0.2526	0.071*
OW4	0.8332 (2)	0.3212 (2)	0.55760 (15)	0.0482 (4)
H4WB	0.7442	0.3244	0.6224	0.072*
H4WA	0.9634	0.2619	0.5653	0.072*
N	0.3076 (2)	0.2781 (2)	−0.04625 (14)	0.0331 (4)
C1	0.1321 (3)	0.2467 (3)	−0.02902 (17)	0.0320 (4)
C2	0.0458 (3)	0.1820 (3)	0.07433 (18)	0.0361 (4)
H2A	−0.0791	0.1638	0.0813	0.043*
C3	0.1507 (3)	0.1451 (3)	0.16737 (18)	0.0347 (4)
H3A	0.0989	0.0992	0.2384	0.042*
C4	0.3362 (3)	0.1776 (2)	0.15307 (16)	0.0275 (4)
C5	0.4056 (3)	0.2444 (3)	0.04594 (17)	0.0312 (4)
H5A	0.5279	0.2678	0.0366	0.037*
C6	0.4549 (3)	0.1400 (2)	0.25230 (16)	0.0277 (4)

	U11	U22	U33	U12	U13	U23
Co	0.0297 (2)	0.0310 (2)	0.0229 (2)	−0.01422 (15)	−0.00582 (13)	0.00395 (15)
Cl	0.0562 (3)	0.0444 (3)	0.0377 (3)	−0.0138 (2)	−0.0237 (2)	0.0020 (3)
O1	0.0387 (6)	0.0463 (8)	0.0343 (8)	−0.0251 (6)	−0.0107 (6)	0.0093 (7)
O2	0.0438 (7)	0.0453 (7)	0.0270 (7)	−0.0250 (6)	−0.0123 (5)	0.0102 (6)
OW1	0.0376 (6)	0.0474 (8)	0.0324 (7)	−0.0245 (6)	−0.0085 (5)	0.0051 (6)
OW2	0.0636 (9)	0.0306 (7)	0.0398 (9)	−0.0127 (7)	−0.0177 (7)	−0.0007 (7)
OW3	0.0655 (9)	0.0427 (8)	0.0366 (8)	−0.0288 (7)	−0.0013 (7)	−0.0007 (7)
OW4	0.0412 (7)	0.0517 (9)	0.0476 (9)	−0.0152 (7)	−0.0116 (7)	0.0065 (8)
N	0.0375 (8)	0.0326 (8)	0.0254 (8)	−0.0124 (7)	−0.0047 (6)	0.0039 (7)
C1	0.0360 (8)	0.0247 (8)	0.0290 (10)	−0.0051 (7)	−0.0091 (7)	−0.0034 (8)
C2	0.0313 (8)	0.0437 (10)	0.0355 (11)	−0.0173 (8)	−0.0081 (8)	0.0013 (9)
C3	0.0342 (8)	0.0430 (10)	0.0288 (10)	−0.0201 (8)	−0.0027 (7)	0.0028 (9)
C4	0.0300 (8)	0.0241 (8)	0.0246 (9)	−0.0087 (7)	−0.0034 (7)	−0.0003 (7)
C5	0.0311 (8)	0.0331 (9)	0.0284 (9)	−0.0137 (7)	−0.0046 (7)	0.0036 (8)
C6	0.0312 (8)	0.0237 (8)	0.0252 (9)	−0.0090 (7)	−0.0048 (7)	0.0002 (7)

Co—O2i	2.0717 (14)	OW3—H3WB	0.8101
Co—O2	2.0717 (14)	OW4—H4WB	0.8629
Co—OW2	2.1078 (15)	OW4—H4WA	0.8520
Co—OW2i	2.1078 (15)	N—C1	1.322 (2)
Co—OW1	2.1157 (14)	N—C5	1.344 (2)
Co—OW1i	2.1157 (14)	C1—C2	1.375 (3)
Cl—C1	1.7379 (19)	C2—C3	1.380 (3)
O1—C6	1.261 (2)	C2—H2A	0.9300
O2—C6	1.250 (2)	C3—C4	1.398 (3)
OW1—H1WA	0.8642	C3—H3A	0.9300
OW1—H1WB	0.8153	C4—C5	1.373 (3)
OW2—H2WA	0.8246	C4—C6	1.504 (2)
OW2—H2WB	0.8853	C5—H5A	0.9300
OW3—H3WA	0.8466
O2i—Co—O2	180.0	H3WA—OW3—H3WB	111.9
O2i—Co—OW2	88.51 (6)	H4WB—OW4—H4WA	112.2
O2—Co—OW2	91.49 (6)	C1—N—C5	116.27 (18)
O2i—Co—OW2i	91.49 (6)	N—C1—C2	125.08 (17)
O2—Co—OW2i	88.51 (6)	N—C1—Cl	115.68 (16)
OW2—Co—OW2i	180.0	C2—C1—Cl	119.24 (14)
O2i—Co—OW1	88.00 (6)	C1—C2—C3	117.79 (17)
O2—Co—OW1	92.00 (6)	C1—C2—H2A	121.1
OW2—Co—OW1	91.76 (7)	C3—C2—H2A	121.1
OW2i—Co—OW1	88.24 (7)	C2—C3—C4	118.94 (19)
O2i—Co—OW1i	92.00 (6)	C2—C3—H3A	120.5
O2—Co—OW1i	88.00 (6)	C4—C3—H3A	120.5
OW2—Co—OW1i	88.24 (7)	C5—C4—C3	117.88 (17)
OW2i—Co—OW1i	91.76 (7)	C5—C4—C6	121.45 (15)
OW1—Co—OW1i	180.00 (3)	C3—C4—C6	120.67 (18)
C6—O2—Co	128.85 (12)	N—C5—C4	124.03 (16)
Co—OW1—H1WA	100.8	N—C5—H5A	118.0
Co—OW1—H1WB	117.8	C4—C5—H5A	118.0
H1WA—OW1—H1WB	110.1	O2—C6—O1	125.95 (17)
Co—OW2—H2WA	129.2	O2—C6—C4	116.96 (15)
Co—OW2—H2WB	121.6	O1—C6—C4	117.09 (17)
H2WA—OW2—H2WB	105.8

D—H···A	D—H	H···A	D···A	D—H···A
OW1—H1WA···O1	0.86	1.81	2.644 (2)	162
OW1—H1WB···OW4	0.82	2.01	2.818 (2)	173
OW2—H2WA···OW4ii	0.82	2.07	2.857 (2)	161
OW2—H2WB···OW3ii	0.89	1.92	2.791 (2)	167
OW3—H3WA···Niii	0.85	2.00	2.842 (2)	172
OW3—H3WB···O1	0.81	1.95	2.763 (2)	176
OW4—H4WA···OW1iv	0.85	2.23	2.948 (2)	141
OW4—H4WB···OW3ii	0.86	1.94	2.763 (2)	158

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
OW1—H1WA⋯O1	0.86	1.81	2.644 (2)	162
OW1—H1WB⋯OW4	0.82	2.01	2.818 (2)	173
OW2—H2WA⋯OW4i	0.82	2.07	2.857 (2)	161
OW2—H2WB⋯OW3i	0.89	1.92	2.791 (2)	167
OW3—H3WA⋯Nii	0.85	2.00	2.842 (2)	172
OW3—H3WB⋯O1	0.81	1.95	2.763 (2)	176
OW4—H4WA⋯OW1iii	0.85	2.23	2.948 (2)	141
OW4—H4WB⋯OW3i	0.86	1.94	2.763 (2)	158

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