catena-Poly[[diaqua-bis-(3-methyl-pyridine-κN)cobalt(II)]-μ-sulfato-κO:O'].

The environment of the Co(II) ion in the title compound, [Co(SO(4))(C(6)H(7)N)(2)(H(2)O)(2)](n), exhibits an octa-hedral configuration with the two 3-methyl-pyridine ligands lying in cis positions with respect to each other and trans to the two coordinated water mol-ecules. The axial positions are occupied by O atoms of the sulfate ions. Co and S atoms occupy special positions (twofold axis, Wyckoff position 4c). Neighboring Co(II) ions are covalently connected with each other through the sulfate ions, thus creating infinite polymeric chains that run along the c axis. The water mol-ecules are connected with neighboring sulfate ions through strong O-H⋯O hydrogen bonds. Intra-molecular hydrogen bonds parallel to the propagation direction of the chains stabilize the polymeric chains, and inter-molecular hydrogen bonds between chains connect neighboring chains with each other, thus leading to polymeric double chains.

Related literature

For the complexation of cobalt ions by sulfate, see: Das et al. (2009 ▶); Majumder et al. (2005 ▶); Masuhara et al. (2007 ▶); Zhong et al. (2006 ▶); Zhong et al. (2011 ▶); Dietz et al. (2009 ▶); Wu et al. (2008 ▶); Carlucci et al. (2003 ▶); Ali et al. (2005 ▶); Vreshch et al. (2003 ▶).

Experimental

Crystal data

[Co(SO4)(C6H7N)2(H2O)2]

M = 377.27

Orthorhombic,

a = 15.132 (2) Å

b = 16.687 (2) Å

c = 6.4503 (9) Å

V = 1628.7 (4) Å3

Z = 4

Mo Kα radiation

μ = 1.21 mm−1

T = 100 K

0.60 × 0.12 × 0.12 mm

Data collection

Bruker SMART APEX CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2003 ▶) T min = 0.786, T max = 0.865

15656 measured reflections

2028 independent reflections

1892 reflections with I > 2σ(I)

R int = 0.034

Refinement

R[F 2 > 2σ(F 2)] = 0.027

wR(F 2) = 0.075

S = 1.08

2028 reflections

108 parameters

2 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.57 e Å−3

Δρmin = −0.32 e Å−3

Data collection: SMART (Bruker, 2002 ▶); cell refinement: SAINT-Plus (Bruker, 2003 ▶); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: Mercury (Macrae et al., 2008 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811025815/fi2108sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811025815/fi2108Isup2.hkl

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

[Co(SO4)(C6H7N)2(H2O)2]	Dx = 1.539 Mg m−3
Mr = 377.27	Melting point: 373 K
Orthorhombic, Pbcn	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2n 2ab	Cell parameters from 5623 reflections
a = 15.132 (2) Å	θ = 2.4–30.5°
b = 16.687 (2) Å	µ = 1.21 mm−1
c = 6.4503 (9) Å	T = 100 K
V = 1628.7 (4) Å3	Needle, red
Z = 4	0.60 × 0.12 × 0.12 mm
F(000) = 780

Bruker SMART APEX CCD diffractometer	2028 independent reflections
Radiation source: fine-focus sealed tube	1892 reflections with I > 2σ(I)
graphite	Rint = 0.034
ω scans	θmax = 28.3°, θmin = 1.8°
Absorption correction: multi-scan (SADABS in SAINT-Plus; Bruker, 2003)	h = −20→19
Tmin = 0.786, Tmax = 0.865	k = −22→22
15656 measured reflections	l = −8→8

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)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.075	H atoms treated by a mixture of independent and constrained refinement
S = 1.08	w = 1/[σ2(Fo2) + (0.0404P)2 + 0.7529P] where P = (Fo2 + 2Fc2)/3
2028 reflections	(Δ/σ)max = 0.001
108 parameters	Δρmax = 0.57 e Å−3
2 restraints	Δρmin = −0.32 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
C1	0.59471 (10)	0.18494 (8)	0.0429 (2)	0.0210 (3)
H1	0.5466	0.1895	−0.0509	0.025*
C2	0.65854 (10)	0.12686 (8)	0.0035 (2)	0.0236 (3)
C3	0.72901 (10)	0.12145 (9)	0.1412 (3)	0.0250 (3)
H3	0.7745	0.0832	0.1193	0.030*
C4	0.73227 (10)	0.17218 (9)	0.3100 (3)	0.0268 (3)
H4	0.7800	0.1691	0.4054	0.032*
C5	0.66527 (9)	0.22760 (9)	0.3387 (2)	0.0224 (3)
H5	0.6675	0.2617	0.4564	0.027*
C6	0.65160 (13)	0.07315 (11)	−0.1835 (3)	0.0384 (4)
H6A	0.6325	0.0196	−0.1399	0.058*
H6B	0.7094	0.0694	−0.2513	0.058*
H6C	0.6084	0.0955	−0.2808	0.058*
Co1	0.5000	0.325574 (15)	0.2500	0.01344 (10)
N1	0.59730 (8)	0.23485 (7)	0.20607 (18)	0.0175 (2)
O1	0.59964 (7)	0.41307 (6)	0.21413 (16)	0.0177 (2)
H1A	0.5893 (14)	0.4584 (10)	0.263 (3)	0.027*
H1B	0.6013 (12)	0.4199 (11)	0.088 (2)	0.027*
O2	0.52369 (7)	0.32565 (5)	0.57274 (15)	0.0183 (2)
O3	0.42370 (6)	0.42849 (6)	0.69346 (15)	0.0181 (2)
S1	0.5000	0.37749 (3)	0.7500	0.01309 (12)

	U11	U22	U33	U12	U13	U23
C1	0.0248 (7)	0.0188 (6)	0.0192 (6)	0.0005 (5)	−0.0001 (5)	−0.0020 (5)
C2	0.0287 (7)	0.0185 (6)	0.0234 (7)	0.0004 (5)	0.0057 (6)	−0.0018 (5)
C3	0.0221 (7)	0.0199 (7)	0.0329 (8)	0.0042 (5)	0.0066 (6)	0.0021 (6)
C4	0.0212 (7)	0.0271 (8)	0.0320 (8)	0.0017 (6)	−0.0033 (6)	0.0009 (6)
C5	0.0222 (7)	0.0236 (7)	0.0215 (7)	−0.0002 (5)	−0.0025 (5)	−0.0027 (5)
C6	0.0487 (10)	0.0320 (9)	0.0346 (9)	0.0125 (8)	0.0008 (8)	−0.0145 (8)
Co1	0.01657 (15)	0.01387 (15)	0.00988 (14)	0.000	0.00000 (8)	0.000
N1	0.0185 (6)	0.0168 (5)	0.0173 (5)	0.0001 (4)	0.0008 (4)	−0.0007 (4)
O1	0.0224 (5)	0.0159 (5)	0.0148 (5)	−0.0010 (4)	−0.0002 (4)	−0.0017 (4)
O2	0.0258 (5)	0.0187 (5)	0.0105 (5)	0.0047 (4)	0.0004 (4)	−0.0012 (3)
O3	0.0200 (5)	0.0184 (5)	0.0159 (4)	0.0032 (4)	−0.0009 (4)	−0.0012 (4)
S1	0.0168 (2)	0.0135 (2)	0.0090 (2)	0.000	0.00065 (14)	0.000

C1—N1	1.3427 (18)	C6—H6C	0.9800
C1—C2	1.392 (2)	Co1—O1	2.1115 (10)
C1—H1	0.9500	Co1—O1i	2.1115 (10)
C2—C3	1.391 (2)	Co1—O2i	2.1124 (10)
C2—C6	1.506 (2)	Co1—O2	2.1124 (10)
C3—C4	1.380 (2)	Co1—N1	2.1308 (12)
C3—H3	0.9500	Co1—N1i	2.1308 (12)
C4—C5	1.385 (2)	O1—H1A	0.835 (15)
C4—H4	0.9500	O1—H1B	0.820 (15)
C5—N1	1.3431 (19)	O2—S1	1.4779 (10)
C5—H5	0.9500	O3—S1	1.4799 (10)
C6—H6A	0.9800	S1—O2ii	1.4779 (10)
C6—H6B	0.9800	S1—O3ii	1.4799 (10)
N1—C1—C2	123.71 (14)	O1i—Co1—O2	90.73 (4)
N1—C1—H1	118.1	O2i—Co1—O2	179.93 (5)
C2—C1—H1	118.1	O1—Co1—N1	89.05 (5)
C3—C2—C1	117.41 (13)	O1i—Co1—N1	177.82 (4)
C3—C2—C6	121.76 (14)	O2i—Co1—N1	89.23 (4)
C1—C2—C6	120.82 (14)	O2—Co1—N1	90.82 (4)
C4—C3—C2	119.45 (13)	O1—Co1—N1i	177.82 (4)
C4—C3—H3	120.3	O1i—Co1—N1i	89.05 (5)
C2—C3—H3	120.3	O2i—Co1—N1i	90.82 (4)
C3—C4—C5	119.27 (15)	O2—Co1—N1i	89.23 (4)
C3—C4—H4	120.4	N1—Co1—N1i	89.44 (6)
C5—C4—H4	120.4	C1—N1—C5	117.75 (12)
N1—C5—C4	122.40 (14)	C1—N1—Co1	121.65 (10)
N1—C5—H5	118.8	C5—N1—Co1	120.56 (9)
C4—C5—H5	118.8	Co1—O1—H1A	116.7 (15)
C2—C6—H6A	109.5	Co1—O1—H1B	103.1 (13)
C2—C6—H6B	109.5	H1A—O1—H1B	104.9 (17)
H6A—C6—H6B	109.5	S1—O2—Co1	136.19 (6)
C2—C6—H6C	109.5	O2—S1—O2ii	108.35 (8)
H6A—C6—H6C	109.5	O2—S1—O3ii	109.76 (6)
H6B—C6—H6C	109.5	O2ii—S1—O3ii	109.58 (5)
O1—Co1—O1i	92.51 (6)	O2—S1—O3	109.58 (5)
O1—Co1—O2i	90.73 (4)	O2ii—S1—O3	109.76 (6)
O1i—Co1—O2i	89.22 (4)	O3ii—S1—O3	109.79 (8)
O1—Co1—O2	89.22 (4)
N1—C1—C2—C3	−0.6 (2)	N1i—Co1—N1—C1	65.61 (10)
N1—C1—C2—C6	−179.69 (15)	O1—Co1—N1—C5	61.84 (11)
C1—C2—C3—C4	0.8 (2)	O2i—Co1—N1—C5	152.59 (11)
C6—C2—C3—C4	179.90 (15)	O2—Co1—N1—C5	−27.36 (11)
C2—C3—C4—C5	−0.1 (2)	N1i—Co1—N1—C5	−116.59 (12)
C3—C4—C5—N1	−1.0 (2)	O1—Co1—O2—S1	78.59 (9)
C2—C1—N1—C5	−0.4 (2)	O1i—Co1—O2—S1	−13.91 (9)
C2—C1—N1—Co1	177.45 (11)	N1—Co1—O2—S1	167.62 (9)
C4—C5—N1—C1	1.2 (2)	N1i—Co1—O2—S1	−102.95 (10)
C4—C5—N1—Co1	−176.65 (11)	Co1—O2—S1—O2ii	138.72 (11)
O1—Co1—N1—C1	−115.96 (11)	Co1—O2—S1—O3ii	−101.66 (9)
O2i—Co1—N1—C1	−25.22 (11)	Co1—O2—S1—O3	18.98 (11)
O2—Co1—N1—C1	154.83 (11)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1B···O3i	0.82 (2)	1.86 (2)	2.6652 (15)	166.(2)
O1—H1A···O3iii	0.84 (2)	1.92 (2)	2.7331 (14)	165.(2)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1B⋯O3i	0.82 (2)	1.86 (2)	2.6652 (15)	166 (2)
O1—H1A⋯O3ii	0.84 (2)	1.92 (2)	2.7331 (14)	165 (2)

Symmetry codes: (i) ; (ii) .