Crystal structure of cis-tetra-aqua-dichlorido-cobalt(II) sulfolane disolvate.

In the title compound, [CoCl2(H2O)4]·2C4H8SO2, the Co(II) cation is located on the twofold rotation axis and is coordinated by four water mol-ecules and two adjacent chloride ligands in a slightly distorted octa-hedral coordination environment. The cisoid angles are in the range 83.27 (5)-99.66 (2)°. The three transoid angles deviate significantly from the ideal linear angle. The crystal packing can be described as a linear arrangement of complex units along c formed by bifurcated O-H⋯Cl hydrogen bonds between two water mol-ecules from one complex unit towards one chloride ligand of the neighbouring complex. Two solvent mol-ecules per complex are attached to this infinite chain via O-H⋯O hydrogen bonds in which water mol-ecules act as the hydrogen-bond donor and sulfolane O atoms as the hydrogen-bond acceptor sites.

Related literature

For structures where the CoII atom exhibits an octahedral geometry and is coordinated by water molecules, see: Waizumi et al. (1990 ▸); Sarangarajan et al. (2008 ▸). For potential applications of organic–inorganic hybrid compounds, see: Al-Ktaifani & Rukiah (2011 ▸). For related structures, see: Bouacida et al. (2005 ▸, 2013 ▸); Sahbani et al. (2014 ▸).

Experimental

Crystal data

[CoCl2(H2O)4]·2C4H8O2S

M = 442.22

Monoclinic,

a = 20.062 (2) Å

b = 9.4284 (10) Å

c = 10.5882 (13) Å

β = 118.734 (5)°

V = 1756.2 (3) Å3

Z = 4

Mo Kα radiation

μ = 1.55 mm−1

T = 295 K

0.21 × 0.15 × 0.09 mm

Data collection

Bruker APEXII diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 2002 ▸) T min = 0.649, T max = 0.748

20238 measured reflections

5090 independent reflections

3409 reflections with I > 2σ(I)

R int = 0.061

Refinement

R[F 2 > 2σ(F 2)] = 0.043

wR(F 2) = 0.129

S = 1.01

5090 reflections

108 parameters

4 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.90 e Å−3

Δρmin = −1.44 e Å−3

Data collection: APEX2 (Bruker, 2011 ▸); cell refinement: SAINT (Bruker, 2011 ▸); data reduction: SAINT; program(s) used to solve structure: SIR2002 (Burla et al., 2005 ▸); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▸); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012 ▸) and DIAMOND (Brandenburg & Berndt, 2001 ▸); software used to prepare material for publication: WinGX (Farrugia, 2012 ▸).

Crystal structure: contains datablock(s) I. DOI: 10.1107/S2056989014027753/im2458sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S2056989014027753/im2458Isup2.hkl

Click here for additional data file.

. DOI: 10.1107/S2056989014027753/im2458fig1.tif

Mol­ecular structure of (I) with displacement ellipsoids drawn at the 50% probability level. Only the asymmetric unit is labelled. H atoms are represented as small spheres of arbitrary radii.

Click here for additional data file.

c . DOI: 10.1107/S2056989014027753/im2458fig2.tif

Packing diagram of (I) showing the infinite chains of complex units and solvent mol­ecule along the c axis.

CCDC reference: 1040554

Additional supporting information: crystallographic information; 3D view; checkCIF report

[CoCl2(H2O)4]·2C4H8O2S	F(000) = 916
Mr = 442.22	Dx = 1.673 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 5148 reflections
a = 20.062 (2) Å	θ = 2.5–35.1°
b = 9.4284 (10) Å	µ = 1.55 mm−1
c = 10.5882 (13) Å	T = 295 K
β = 118.734 (5)°	Prism, blue
V = 1756.2 (3) Å3	0.21 × 0.15 × 0.09 mm
Z = 4

Bruker APEXII diffractometer	5090 independent reflections
Radiation source: sealed tube	3409 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.061
φ and ω scans	θmax = 39.0°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Sheldrick, 2002)	h = −34→35
Tmin = 0.649, Tmax = 0.748	k = −16→16
20238 measured reflections	l = −18→14

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)] = 0.043	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.129	H atoms treated by a mixture of independent and constrained refinement
S = 1.01	w = 1/[σ2(Fo2) + (0.0666P)2] where P = (Fo2 + 2Fc2)/3
5090 reflections	(Δ/σ)max = 0.007
108 parameters	Δρmax = 0.90 e Å−3
4 restraints	Δρmin = −1.44 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
Co1	0.5	0.47467 (3)	0.25	0.01473 (8)
S1	0.76287 (2)	0.53220 (4)	0.58938 (4)	0.01334 (9)
Cl1	0.43290 (2)	0.30294 (4)	0.04608 (4)	0.01647 (9)
O1W	0.59916 (7)	0.49821 (15)	0.22088 (14)	0.0177 (2)
H1W	0.5953 (15)	0.556 (2)	0.168 (2)	0.027*
H2W	0.6412 (11)	0.483 (3)	0.288 (2)	0.027*
O2W	0.54617 (7)	0.65037 (13)	0.41295 (13)	0.0155 (2)
H3W	0.5200 (12)	0.669 (3)	0.452 (2)	0.023*
H4W	0.5887 (12)	0.631 (3)	0.467 (3)	0.023*
C3	0.90875 (11)	0.5145 (2)	0.7520 (3)	0.0298 (5)
H3A	0.955	0.5538	0.8296	0.036*
H3B	0.9206	0.4724	0.6815	0.036*
C4	0.84886 (10)	0.6288 (2)	0.6830 (2)	0.0240 (4)
H4A	0.8584	0.686	0.6172	0.029*
H4B	0.8475	0.69	0.7554	0.029*
C1	0.79391 (13)	0.3742 (2)	0.6942 (2)	0.0293 (4)
H1A	0.7618	0.3529	0.737	0.035*
H1B	0.7924	0.2945	0.635	0.035*
C2	0.87487 (14)	0.4035 (3)	0.8102 (3)	0.0386 (6)
H2A	0.9047	0.317	0.8342	0.046*
H2B	0.8752	0.4386	0.8966	0.046*
O12	0.70254 (8)	0.60180 (16)	0.60336 (16)	0.0245 (3)
O11	0.74827 (8)	0.50189 (17)	0.44424 (16)	0.0273 (3)

	U11	U22	U33	U12	U13	U23
Co1	0.01483 (14)	0.01815 (15)	0.01223 (15)	0	0.00731 (12)	0
S1	0.01081 (15)	0.01611 (17)	0.01057 (17)	−0.00112 (12)	0.00313 (13)	0.00104 (12)
Cl1	0.02063 (18)	0.01729 (17)	0.01137 (16)	−0.00469 (13)	0.00760 (14)	−0.00251 (13)
O1W	0.0121 (5)	0.0302 (7)	0.0117 (5)	0.0022 (4)	0.0064 (4)	0.0051 (5)
O2W	0.0149 (5)	0.0186 (5)	0.0130 (5)	−0.0020 (4)	0.0067 (4)	−0.0022 (4)
C3	0.0136 (7)	0.0444 (12)	0.0283 (11)	0.0051 (7)	0.0074 (7)	−0.0038 (9)
C4	0.0173 (7)	0.0219 (8)	0.0277 (9)	−0.0067 (6)	0.0068 (7)	−0.0036 (7)
C1	0.0397 (12)	0.0158 (8)	0.0332 (11)	0.0009 (7)	0.0182 (10)	0.0080 (7)
C2	0.0326 (11)	0.0517 (14)	0.0278 (11)	0.0189 (10)	0.0115 (9)	0.0219 (10)
O12	0.0160 (6)	0.0326 (7)	0.0230 (7)	0.0034 (5)	0.0079 (5)	−0.0044 (5)
O11	0.0188 (6)	0.0506 (9)	0.0112 (6)	−0.0003 (6)	0.0060 (5)	−0.0021 (6)

Co1—O1W	2.1660 (13)	O2W—H4W	0.79 (2)
Co1—O1Wi	2.1660 (13)	C3—C4	1.515 (3)
Co1—O2W	2.2455 (12)	C3—C2	1.529 (4)
Co1—O2Wi	2.2455 (12)	C3—H3A	0.97
Co1—Cl1	2.5102 (5)	C3—H3B	0.97
Co1—Cl1i	2.5102 (5)	C4—H4A	0.97
S1—O12	1.4456 (14)	C4—H4B	0.97
S1—O11	1.4478 (16)	C1—C2	1.518 (3)
S1—C4	1.7730 (18)	C1—H1A	0.97
S1—C1	1.7820 (19)	C1—H1B	0.97
O1W—H1W	0.758 (16)	C2—H2A	0.97
O1W—H2W	0.812 (17)	C2—H2B	0.97
O2W—H3W	0.830 (16)
O1W—Co1—O1Wi	168.24 (8)	H3W—O2W—H4W	115 (2)
O1W—Co1—O2W	88.05 (5)	C4—C3—C2	106.16 (18)
O1Wi—Co1—O2W	83.27 (5)	C4—C3—H3A	110.5
O1W—Co1—O2Wi	83.27 (5)	C2—C3—H3A	110.5
O1Wi—Co1—O2Wi	88.05 (5)	C4—C3—H3B	110.5
O2W—Co1—O2Wi	84.92 (7)	C2—C3—H3B	110.5
O1W—Co1—Cl1	95.34 (4)	H3A—C3—H3B	108.7
O1Wi—Co1—Cl1	92.24 (4)	C3—C4—S1	103.73 (13)
O2W—Co1—Cl1	171.61 (4)	C3—C4—H4A	111
O2Wi—Co1—Cl1	87.85 (3)	S1—C4—H4A	111
O1W—Co1—Cl1i	92.24 (4)	C3—C4—H4B	111
O1Wi—Co1—Cl1i	95.34 (4)	S1—C4—H4B	111
O2W—Co1—Cl1i	87.85 (3)	H4A—C4—H4B	109
O2Wi—Co1—Cl1i	171.61 (4)	C2—C1—S1	105.63 (15)
Cl1—Co1—Cl1i	99.66 (2)	C2—C1—H1A	110.6
O12—S1—O11	116.50 (9)	S1—C1—H1A	110.6
O12—S1—C4	110.32 (9)	C2—C1—H1B	110.6
O11—S1—C4	109.92 (10)	S1—C1—H1B	110.6
O12—S1—C1	112.01 (10)	H1A—C1—H1B	108.7
O11—S1—C1	109.14 (10)	C1—C2—C3	107.97 (17)
C4—S1—C1	97.26 (10)	C1—C2—H2A	110.1
Co1—O1W—H1W	114 (2)	C3—C2—H2A	110.1
Co1—O1W—H2W	120 (2)	C1—C2—H2B	110.1
H1W—O1W—H2W	118 (3)	C3—C2—H2B	110.1
Co1—O2W—H3W	114.7 (17)	H2A—C2—H2B	108.4
Co1—O2W—H4W	106.8 (18)
C2—C3—C4—S1	−42.0 (2)	O11—S1—C1—C2	115.94 (17)
O12—S1—C4—C3	140.20 (15)	C4—S1—C1—C2	1.88 (19)
O11—S1—C4—C3	−89.99 (17)	S1—C1—C2—C3	−27.0 (2)
C1—S1—C4—C3	23.45 (17)	C4—C3—C2—C1	45.6 (3)
O12—S1—C1—C2	−113.53 (17)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W···Cl1ii	0.77 (3)	2.44 (3)	3.1885 (15)	165 (3)
O1W—H2W···O11	0.81 (2)	1.99 (2)	2.782 (2)	165 (2)
O2W—H3W···Cl1iii	0.83 (2)	2.41 (2)	3.2289 (16)	171 (2)
O2W—H4W···O12	0.79 (3)	2.05 (3)	2.835 (2)	174 (3)

Table 1

Hydrogen-bond geometry (, )

DHA	DH	HA	D A	DHA
O1WH1WCl1i	0.77(3)	2.44(3)	3.1885(15)	165(3)
O1WH2WO11	0.81(2)	1.99(2)	2.782(2)	165(2)
O2WH3WCl1ii	0.83(2)	2.41(2)	3.2289(16)	171(2)
O2WH4WO12	0.79(3)	2.05(3)	2.835(2)	174(3)

Symmetry codes: (i) ; (ii) .