cis-Bis(2,2'-bipyridine-κN,N')dichloridocobalt(II) trihydrate.

In the title complex, [CoCl(2)(C(10)H(8)N(2))(2)]·3H(2)O, the Co(II) ion is situated on a twofold rotation axis and exhibits a slightly distorted octa-hedral geometry and is chelated by four N atoms of the two bidentate 2,2'-bipyridine ligands and two Cl(-) ions. The crystal packing is stabilized by hydrogen bonding formed between chloride ions and adjacent water mol-ecules. One of the two independent water molecules in the asymmetric unit is disordered over two sets of sites, each on a twofold rotation axis, in a 0.734 (17):0.269 (17) ratio.

Related literature

For the anti­bacterial activity of similar complexes, see: Senthilkumar & Arunachalam (2008 ▶). For similar complexes applied in the immunoassay of carcinoma anti­gen-125, see: Shihong et al. (2009 ▶). For the application of similar complexes as biosensors, see: Ying et al. (2006 ▶).

Experimental

Crystal data

[CoCl2(C10H8N2)2]·3H2O

M = 496.25

Monoclinic,

a = 18.3644 (8) Å

b = 13.1902 (8) Å

c = 10.8854 (6) Å

β = 120.030 (4)°

V = 2282.8 (2) Å3

Z = 4

Mo Kα radiation

μ = 1.01 mm−1

T = 293 K

0.30 × 0.20 × 0.20 mm

Data collection

Bruker Kappa APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2004 ▶) T min = 0.721, T max = 0.823

18022 measured reflections

2123 independent reflections

1731 reflections with I > 2σ(I)

R int = 0.051

Refinement

R[F 2 > 2σ(F 2)] = 0.045

wR(F 2) = 0.143

S = 1.19

2123 reflections

152 parameters

4 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.67 e Å−3

Δρmin = −0.65 e Å−3

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: APEX2 and SAINT (Bruker, 2004 ▶); data reduction: SAINT and XPREP (Bruker, 2004 ▶); program(s) used to solve structure: SIR92 (Altomare et al., 1993 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 (Farrugia, 1997 ▶) and Mercury (Bruno et al., 2002 ▶); software used to prepare material for publication: PLATON (Spek, 2009 ▶).

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536811009251/bq2282sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811009251/bq2282Isup2.hkl

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

[CoCl2(C10H8N2)2]·3H2O	F(000) = 1020
Mr = 496.25	Dx = 1.444 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C2yc	Cell parameters from 6958 reflections
a = 18.3644 (8) Å	θ = 2.4–25.4°
b = 13.1902 (8) Å	µ = 1.01 mm−1
c = 10.8854 (6) Å	T = 293 K
β = 120.030 (4)°	Block, red
V = 2282.8 (2) Å3	0.30 × 0.20 × 0.20 mm
Z = 4

Bruker Kappa APEXII CCD diffractometer	2123 independent reflections
Radiation source: fine-focus sealed tube	1731 reflections with I > 2σ(I)
graphite	Rint = 0.051
ω and φ scans	θmax = 25.6°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Bruker, 2004)	h = −22→19
Tmin = 0.721, Tmax = 0.823	k = −15→15
18022 measured reflections	l = −13→13

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)] = 0.045	H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.143	w = 1/[σ2(Fo2) + (0.0754P)2 + 3.251P] where P = (Fo2 + 2Fc2)/3
S = 1.19	(Δ/σ)max < 0.001
2123 reflections	Δρmax = 0.67 e Å−3
152 parameters	Δρmin = −0.64 e Å−3
4 restraints	Extinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0015 (5)

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	Occ. (<1)
C1	0.9376 (3)	0.3673 (3)	0.5122 (5)	0.0632 (11)
H1	0.9858	0.3506	0.5089	0.076*
C2	0.8848 (3)	0.4410 (4)	0.4210 (6)	0.0774 (14)
H2	0.8973	0.4740	0.3583	0.093*
C3	0.8134 (3)	0.4643 (4)	0.4254 (6)	0.0772 (14)
H3	0.7768	0.5140	0.3658	0.093*
C4	0.7964 (3)	0.4142 (3)	0.5176 (5)	0.0610 (11)
H4	0.7476	0.4288	0.5202	0.073*
C5	0.8517 (2)	0.3418 (2)	0.6070 (4)	0.0428 (8)
C6	0.8377 (2)	0.2843 (2)	0.7097 (3)	0.0394 (8)
C7	0.7668 (2)	0.2959 (3)	0.7214 (4)	0.0518 (9)
H7	0.7247	0.3408	0.6623	0.062*
C8	0.7588 (2)	0.2405 (4)	0.8212 (5)	0.0599 (10)
H8	0.7120	0.2486	0.8319	0.072*
C9	0.8211 (2)	0.1730 (3)	0.9046 (4)	0.0576 (10)
H9	0.8171	0.1344	0.9725	0.069*
C10	0.8893 (2)	0.1635 (3)	0.8859 (4)	0.0472 (8)
H10	0.9310	0.1172	0.9419	0.057*
N1	0.92249 (18)	0.3194 (2)	0.6043 (3)	0.0449 (7)
N2	0.89867 (17)	0.2174 (2)	0.7915 (3)	0.0392 (6)
O1	0.8926 (3)	−0.0960 (3)	0.7511 (4)	0.0902 (12)
Cl1	0.92474 (5)	0.07552 (7)	0.56901 (9)	0.0448 (3)
Co1	1.0000	0.20323 (5)	0.7500	0.0367 (3)
O2	1.0000	−0.2593 (12)	0.7500	0.169 (6)	0.734 (17)
O3	1.0000	−0.4227	0.7500	0.174 (19)	0.269 (17)
H1A	0.911 (4)	−0.046 (3)	0.724 (5)	0.11 (2)*
H1B	0.904 (4)	−0.085 (4)	0.836 (3)	0.11 (2)*

	U11	U22	U33	U12	U13	U23
C1	0.043 (2)	0.068 (3)	0.071 (3)	−0.0005 (18)	0.023 (2)	0.021 (2)
C2	0.061 (3)	0.076 (3)	0.083 (3)	0.003 (2)	0.027 (2)	0.042 (3)
C3	0.057 (3)	0.062 (3)	0.088 (3)	0.011 (2)	0.018 (2)	0.036 (2)
C4	0.046 (2)	0.050 (2)	0.070 (3)	0.0110 (17)	0.016 (2)	0.0131 (19)
C5	0.0330 (17)	0.0354 (17)	0.0441 (18)	−0.0011 (13)	0.0074 (14)	−0.0034 (14)
C6	0.0301 (17)	0.0368 (17)	0.0399 (17)	0.0027 (12)	0.0089 (14)	−0.0068 (14)
C7	0.0332 (19)	0.059 (2)	0.051 (2)	0.0130 (15)	0.0122 (16)	−0.0016 (17)
C8	0.045 (2)	0.077 (3)	0.064 (2)	0.014 (2)	0.032 (2)	0.001 (2)
C9	0.049 (2)	0.074 (3)	0.053 (2)	0.0112 (19)	0.0282 (19)	0.007 (2)
C10	0.0359 (18)	0.055 (2)	0.0461 (19)	0.0082 (16)	0.0174 (15)	0.0074 (17)
N1	0.0331 (15)	0.0416 (16)	0.0487 (16)	−0.0004 (12)	0.0120 (13)	0.0027 (13)
N2	0.0265 (14)	0.0427 (16)	0.0394 (14)	0.0044 (11)	0.0098 (11)	0.0005 (12)
O1	0.101 (3)	0.110 (3)	0.064 (2)	−0.057 (2)	0.044 (2)	−0.018 (2)
Cl1	0.0335 (5)	0.0513 (6)	0.0415 (5)	−0.0071 (3)	0.0128 (4)	−0.0062 (3)
Co1	0.0238 (4)	0.0402 (4)	0.0382 (4)	0.000	0.0097 (3)	0.000
O2	0.133 (10)	0.217 (14)	0.117 (8)	0.000	0.032 (7)	0.000
O3	0.20 (3)	0.28 (5)	0.11 (2)	0.000	0.12 (2)	0.000

C1—N1	1.327 (5)	C8—C9	1.373 (6)
C1—C2	1.381 (6)	C8—H8	0.9300
C1—H1	0.9300	C9—C10	1.373 (5)
C2—C3	1.370 (7)	C9—H9	0.9300
C2—H2	0.9300	C10—N2	1.329 (5)
C3—C4	1.362 (6)	C10—H10	0.9300
C3—H3	0.9300	N1—Co1	2.151 (3)
C4—C5	1.379 (5)	N2—Co1	2.132 (3)
C4—H4	0.9300	O1—H1A	0.86 (6)
C5—N1	1.348 (4)	O1—H1B	0.85 (3)
C5—C6	1.476 (5)	Cl1—Co1	2.4298 (9)
C6—N2	1.351 (4)	Co1—N2i	2.132 (3)
C6—C7	1.378 (5)	Co1—N1i	2.151 (3)
C7—C8	1.377 (6)	Co1—Cl1i	2.4298 (9)
C7—H7	0.9300
N1—C1—C2	122.8 (4)	C8—C9—H9	120.6
N1—C1—H1	118.6	N2—C10—C9	123.1 (3)
C2—C1—H1	118.6	N2—C10—H10	118.4
C3—C2—C1	118.2 (4)	C9—C10—H10	118.4
C3—C2—H2	120.9	C1—N1—C5	118.7 (3)
C1—C2—H2	120.9	C1—N1—Co1	125.8 (3)
C4—C3—C2	119.5 (4)	C5—N1—Co1	115.4 (2)
C4—C3—H3	120.2	C10—N2—C6	118.2 (3)
C2—C3—H3	120.2	C10—N2—Co1	125.5 (2)
C3—C4—C5	119.8 (4)	C6—N2—Co1	116.2 (2)
C3—C4—H4	120.1	H1A—O1—H1B	109 (5)
C5—C4—H4	120.1	N2—Co1—N2i	169.92 (15)
N1—C5—C4	120.9 (4)	N2—Co1—N1i	96.14 (11)
N1—C5—C6	116.1 (3)	N2i—Co1—N1i	76.58 (11)
C4—C5—C6	123.0 (3)	N2—Co1—N1	76.58 (11)
N2—C6—C7	121.4 (3)	N2i—Co1—N1	96.14 (11)
N2—C6—C5	115.7 (3)	N1i—Co1—N1	89.19 (16)
C7—C6—C5	122.9 (3)	N2—Co1—Cl1	91.72 (8)
C8—C7—C6	119.5 (3)	N2i—Co1—Cl1	95.26 (8)
C8—C7—H7	120.2	N1i—Co1—Cl1	171.64 (8)
C6—C7—H7	120.2	N1—Co1—Cl1	89.88 (8)
C9—C8—C7	118.9 (3)	N2—Co1—Cl1i	95.26 (8)
C9—C8—H8	120.6	N2i—Co1—Cl1i	91.72 (8)
C7—C8—H8	120.6	N1i—Co1—Cl1i	89.88 (8)
C10—C9—C8	118.8 (4)	N1—Co1—Cl1i	171.64 (8)
C10—C9—H9	120.6	Cl1—Co1—Cl1i	92.22 (5)
N1—C1—C2—C3	−0.8 (8)	C7—C6—N2—C10	−0.9 (5)
C1—C2—C3—C4	−0.5 (8)	C5—C6—N2—C10	180.0 (3)
C2—C3—C4—C5	1.0 (8)	C7—C6—N2—Co1	176.4 (3)
C3—C4—C5—N1	−0.3 (6)	C5—C6—N2—Co1	−2.7 (4)
C3—C4—C5—C6	−180.0 (4)	C10—N2—Co1—N2i	−136.3 (3)
N1—C5—C6—N2	1.5 (4)	C6—N2—Co1—N2i	46.6 (2)
C4—C5—C6—N2	−178.8 (3)	C10—N2—Co1—N1i	−93.0 (3)
N1—C5—C6—C7	−177.5 (3)	C6—N2—Co1—N1i	89.9 (2)
C4—C5—C6—C7	2.2 (5)	C10—N2—Co1—N1	179.3 (3)
N2—C6—C7—C8	1.9 (5)	C6—N2—Co1—N1	2.2 (2)
C5—C6—C7—C8	−179.1 (3)	C10—N2—Co1—Cl1	89.8 (3)
C6—C7—C8—C9	−1.5 (6)	C6—N2—Co1—Cl1	−87.3 (2)
C7—C8—C9—C10	0.3 (7)	C10—N2—Co1—Cl1i	−2.6 (3)
C8—C9—C10—N2	0.7 (6)	C6—N2—Co1—Cl1i	−179.7 (2)
C2—C1—N1—C5	1.5 (6)	C1—N1—Co1—N2	−179.5 (3)
C2—C1—N1—Co1	179.7 (4)	C5—N1—Co1—N2	−1.3 (2)
C4—C5—N1—C1	−1.0 (5)	C1—N1—Co1—N2i	7.5 (3)
C6—C5—N1—C1	178.7 (3)	C5—N1—Co1—N2i	−174.3 (2)
C4—C5—N1—Co1	−179.3 (3)	C1—N1—Co1—N1i	83.9 (3)
C6—C5—N1—Co1	0.4 (4)	C5—N1—Co1—N1i	−97.9 (3)
C9—C10—N2—C6	−0.4 (5)	C1—N1—Co1—Cl1	−87.7 (3)
C9—C10—N2—Co1	−177.4 (3)	C5—N1—Co1—Cl1	90.5 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···Cl1	0.86 (6)	2.43 (5)	3.250 (4)	160 (5)
O1—H1B···Cl1ii	0.85 (3)	2.37 (4)	3.218 (4)	172 (4)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1A⋯Cl1	0.86 (6)	2.43 (5)	3.250 (4)	160 (5)
O1—H1B⋯Cl1i	0.85 (3)	2.37 (4)	3.218 (4)	172 (4)

Symmetry code: (i) .