Poly[[[diaqua-cobalt(II)]-bis-[μ-1,1'-(butane-1,4-di-yl)diimidazole-κN:N]] dichloride tetra-hydrate].

In the title compound, {[Co(C(10)H(14)N(4))(2)(H(2)O)(2)]Cl(2)·4H(2)O}(n), the Co(II) atom and the mid-point of the 1,1'-butane-1,4-diyl-diimidazole ligands lie on inversion centers. The Co(II) atom is six-coordinated in a slightly distorted octa-hedral environment by four N atoms from four different ligands and by two O atoms from the water mol-ecules. The Co(II) atoms are bridged by the ligands into a (4,4) net. Adjacent nets are linked to the chloride anions and uncoordinated water mol-ecules via O-H⋯Cl and O-H⋯O hydrogen bonds, generating a three-dimensional supra-molecular structure.

Related literature

For the synthesis of 1,1′-butane-1,4-diyldiimidazole, see: Ma et al.(2003 ▶); Yu et al. (2008 ▶). For a related Co complex, see: Dong & Zhang (2006 ▶).

Experimental

Crystal data

[Co(C10H14N4)2(H2O)2]Cl2·4H2O

M = 618.43

Triclinic,

a = 7.969 (6) Å

b = 9.979 (6) Å

c = 10.259 (7) Å

α = 114.97 (2)°

β = 90.83 (3)°

γ = 93.70 (3)°

V = 737.3 (8) Å3

Z = 1

Mo Kα radiation

μ = 0.81 mm−1

T = 291 K

0.44 × 0.37 × 0.22 mm

Data collection

Rigaku R-AXIS RAPID diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.718, T max = 0.842

7288 measured reflections

3348 independent reflections

3018 reflections with I > 2σ(I)

R int = 0.017

Refinement

R[F 2 > 2σ(F 2)] = 0.028

wR(F 2) = 0.084

S = 1.14

3348 reflections

169 parameters

H-atom parameters constrained

Δρmax = 0.33 e Å−3

Δρmin = −0.23 e Å−3

Data collection: RAPID-AUTO (Rigaku, 1998 ▶); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002 ▶); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809007478/ng2551sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809007478/ng2551Isup2.hkl

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

[Co(C10H14N4)2(H2O)2]Cl2·4H2O	Z = 1
Mr = 618.43	F(000) = 325
Triclinic, P1	Dx = 1.393 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.969 (6) Å	Cell parameters from 6505 reflections
b = 9.979 (6) Å	θ = 3.3–27.5°
c = 10.259 (7) Å	µ = 0.81 mm−1
α = 114.97 (2)°	T = 291 K
β = 90.83 (3)°	Block, red
γ = 93.70 (3)°	0.44 × 0.37 × 0.22 mm
V = 737.3 (8) Å3

Rigaku R-AXIS RAPID diffractometer	3348 independent reflections
Radiation source: fine-focus sealed tube	3018 reflections with I > 2σ(I)
graphite	Rint = 0.017
ω scan	θmax = 27.5°, θmin = 3.3°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −10→10
Tmin = 0.718, Tmax = 0.842	k = −12→12
7288 measured reflections	l = −13→13

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)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.084	H-atom parameters constrained
S = 1.14	w = 1/[σ2(Fo2) + (0.0444P)2 + 0.1566P] where P = (Fo2 + 2Fc2)/3
3348 reflections	(Δ/σ)max < 0.001
169 parameters	Δρmax = 0.33 e Å−3
0 restraints	Δρmin = −0.22 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	0.6521 (2)	0.1455 (2)	0.94674 (17)	0.0354 (4)
H1	0.6695	0.2157	1.0416	0.043*
C2	0.5873 (2)	0.16729 (19)	0.83506 (17)	0.0330 (3)
H2	0.5516	0.2565	0.8409	0.040*
C3	0.64306 (19)	−0.06103 (17)	0.75067 (16)	0.0283 (3)
H3	0.6543	−0.1596	0.6885	0.034*
C4	0.7646 (2)	−0.0765 (2)	0.9698 (2)	0.0382 (4)
H4	0.7167	−0.1783	0.9312	0.046*
H5	0.7386	−0.0288	1.0705	0.046*
C5	0.9543 (2)	−0.07561 (17)	0.95821 (18)	0.0335 (3)
H6	0.9958	−0.1443	0.9931	0.040*
H7	0.9803	−0.1107	0.8576	0.040*
C6	0.2259 (2)	0.22255 (18)	0.64249 (18)	0.0331 (3)
H8	0.2873	0.2993	0.6314	0.040*
C7	0.1451 (2)	0.00888 (18)	0.63070 (18)	0.0325 (3)
H9	0.1409	−0.0916	0.6093	0.039*
C8	0.0303 (2)	0.10224 (18)	0.70471 (18)	0.0344 (4)
H10	−0.0658	0.0784	0.7432	0.041*
C9	0.0058 (2)	0.3775 (2)	0.7958 (2)	0.0406 (4)
H11	−0.1151	0.3629	0.7760	0.049*
H12	0.0495	0.4529	0.7663	0.049*
C10	0.0423 (3)	0.43001 (19)	0.9552 (2)	0.0438 (4)
H13	0.1630	0.4487	0.9751	0.053*
H14	0.0038	0.3522	0.9832	0.053*
Cl1	0.74821 (7)	0.35621 (5)	0.32791 (5)	0.04818 (14)
Co1	0.5000	0.0000	0.5000	0.02144 (9)
N1	0.58238 (16)	0.03688 (14)	0.71136 (13)	0.0274 (3)
N2	0.68668 (16)	−0.00004 (15)	0.89242 (14)	0.0299 (3)
N3	0.26947 (15)	0.08534 (14)	0.59164 (13)	0.0265 (3)
N4	0.08195 (17)	0.23842 (15)	0.71246 (15)	0.0312 (3)
O1	0.59361 (16)	0.22377 (12)	0.53595 (13)	0.0381 (3)
H15	0.5827	0.3049	0.6089	0.057*
H16	0.6273	0.2429	0.4670	0.057*
O2	0.1615 (2)	0.38041 (17)	0.36469 (18)	0.0668 (5)
H17	0.1812	0.4490	0.4489	0.100*
H18	0.0554	0.3700	0.3490	0.100*
O3	0.4231 (2)	0.49280 (17)	0.24618 (19)	0.0670 (5)
H19	0.3378	0.4575	0.2734	0.100*
H20	0.5121	0.4639	0.2693	0.100*

	U11	U22	U33	U12	U13	U23
C1	0.0329 (8)	0.0426 (9)	0.0241 (7)	0.0052 (7)	0.0005 (6)	0.0074 (7)
C2	0.0328 (8)	0.0345 (8)	0.0280 (7)	0.0091 (6)	0.0016 (6)	0.0086 (7)
C3	0.0268 (7)	0.0319 (8)	0.0256 (7)	0.0010 (6)	−0.0018 (6)	0.0120 (6)
C4	0.0357 (9)	0.0503 (10)	0.0395 (9)	−0.0060 (7)	−0.0089 (7)	0.0314 (8)
C5	0.0354 (9)	0.0321 (8)	0.0369 (8)	0.0016 (6)	−0.0083 (7)	0.0188 (7)
C6	0.0291 (8)	0.0340 (8)	0.0418 (9)	0.0078 (6)	0.0106 (7)	0.0205 (7)
C7	0.0335 (8)	0.0283 (8)	0.0337 (8)	0.0033 (6)	0.0067 (6)	0.0110 (7)
C8	0.0306 (8)	0.0358 (8)	0.0378 (8)	0.0041 (6)	0.0110 (7)	0.0161 (7)
C9	0.0412 (10)	0.0369 (9)	0.0508 (10)	0.0190 (7)	0.0179 (8)	0.0228 (8)
C10	0.0513 (11)	0.0324 (9)	0.0497 (11)	0.0197 (8)	0.0149 (9)	0.0166 (8)
Cl1	0.0565 (3)	0.0506 (3)	0.0353 (2)	−0.0058 (2)	0.0008 (2)	0.0175 (2)
Co1	0.02117 (15)	0.02402 (15)	0.01902 (14)	0.00459 (10)	0.00162 (10)	0.00862 (11)
N1	0.0255 (6)	0.0329 (7)	0.0226 (6)	0.0051 (5)	0.0004 (5)	0.0104 (5)
N2	0.0247 (6)	0.0420 (7)	0.0260 (6)	0.0001 (5)	−0.0020 (5)	0.0179 (6)
N3	0.0235 (6)	0.0316 (6)	0.0256 (6)	0.0061 (5)	0.0038 (5)	0.0127 (5)
N4	0.0290 (7)	0.0328 (7)	0.0353 (7)	0.0105 (5)	0.0103 (5)	0.0166 (6)
O1	0.0505 (8)	0.0261 (6)	0.0355 (6)	0.0007 (5)	0.0115 (5)	0.0110 (5)
O2	0.0597 (10)	0.0521 (9)	0.0657 (10)	0.0088 (7)	−0.0033 (8)	0.0025 (8)
O3	0.0763 (12)	0.0472 (9)	0.0683 (10)	0.0111 (8)	0.0051 (9)	0.0147 (8)

C1—C2	1.354 (3)	C8—N4	1.363 (2)
C1—N2	1.367 (2)	C8—H10	0.9300
C1—H1	0.9300	C9—N4	1.466 (2)
C2—N1	1.380 (2)	C9—C10	1.508 (3)
C2—H2	0.9300	C9—H11	0.9700
C3—N1	1.319 (2)	C9—H12	0.9700
C3—N2	1.348 (2)	C10—C10ii	1.518 (3)
C3—H3	0.9300	C10—H13	0.9700
C4—N2	1.468 (2)	C10—H14	0.9700
C4—C5	1.518 (3)	Co1—N1iii	2.1265 (18)
C4—H4	0.9700	Co1—N1	2.1265 (18)
C4—H5	0.9700	Co1—N3	2.1355 (18)
C5—C5i	1.513 (3)	Co1—N3iii	2.1355 (18)
C5—H6	0.9700	Co1—O1	2.1819 (17)
C5—H7	0.9700	Co1—O1iii	2.1819 (17)
C6—N3	1.316 (2)	O1—H15	0.8500
C6—N4	1.345 (2)	O1—H16	0.8501
C6—H8	0.9300	O2—H17	0.8501
C7—C8	1.347 (2)	O2—H18	0.8499
C7—N3	1.378 (2)	O3—H19	0.8500
C7—H9	0.9300	O3—H20	0.8501
C2—C1—N2	106.40 (14)	C9—C10—H13	109.1
C2—C1—H1	126.8	C10ii—C10—H13	109.1
N2—C1—H1	126.8	C9—C10—H14	109.1
C1—C2—N1	109.55 (16)	C10ii—C10—H14	109.1
C1—C2—H2	125.2	H13—C10—H14	107.8
N1—C2—H2	125.2	N1iii—Co1—N1	180.0
N1—C3—N2	111.34 (14)	N1iii—Co1—N3	93.49 (6)
N1—C3—H3	124.3	N1—Co1—N3	86.51 (6)
N2—C3—H3	124.3	N1iii—Co1—N3iii	86.51 (6)
N2—C4—C5	112.55 (14)	N1—Co1—N3iii	93.49 (6)
N2—C4—H4	109.1	N3—Co1—N3iii	180.0
C5—C4—H4	109.1	N1iii—Co1—O1	88.40 (6)
N2—C4—H5	109.1	N1—Co1—O1	91.60 (6)
C5—C4—H5	109.1	N3—Co1—O1	88.99 (6)
H4—C4—H5	107.8	N3iii—Co1—O1	91.01 (6)
C5i—C5—C4	113.60 (19)	N1iii—Co1—O1iii	91.60 (6)
C5i—C5—H6	108.8	N1—Co1—O1iii	88.40 (6)
C4—C5—H6	108.8	N3—Co1—O1iii	91.01 (6)
C5i—C5—H7	108.8	N3iii—Co1—O1iii	88.99 (6)
C4—C5—H7	108.8	O1—Co1—O1iii	180.0
H6—C5—H7	107.7	C3—N1—C2	105.50 (14)
N3—C6—N4	111.80 (15)	C3—N1—Co1	126.67 (11)
N3—C6—H8	124.1	C2—N1—Co1	127.81 (12)
N4—C6—H8	124.1	C3—N2—C1	107.20 (14)
C8—C7—N3	109.45 (15)	C3—N2—C4	125.39 (15)
C8—C7—H9	125.3	C1—N2—C4	127.34 (14)
N3—C7—H9	125.3	C6—N3—C7	105.19 (14)
C7—C8—N4	106.96 (15)	C6—N3—Co1	128.87 (11)
C7—C8—H10	126.5	C7—N3—Co1	125.19 (11)
N4—C8—H10	126.5	C6—N4—C8	106.59 (14)
N4—C9—C10	111.41 (14)	C6—N4—C9	126.86 (15)
N4—C9—H11	109.3	C8—N4—C9	126.17 (14)
C10—C9—H11	109.3	Co1—O1—H15	128.5
N4—C9—H12	109.3	Co1—O1—H16	121.2
C10—C9—H12	109.3	H15—O1—H16	108.9
H11—C9—H12	108.0	H17—O2—H18	106.8
C9—C10—C10ii	112.6 (2)	H19—O3—H20	109.6

D—H···A	D—H	H···A	D···A	D—H···A
O1—H15···O3iv	0.85	1.94	2.781 (2)	169
O1—H16···Cl1	0.85	2.35	3.1728 (19)	165
O2—H17···Cl1iv	0.85	2.32	3.172 (2)	176
O2—H18···Cl1v	0.85	2.44	3.292 (3)	175
O3—H19···O2	0.85	1.99	2.829 (3)	171
O3—H20···Cl1	0.85	2.41	3.261 (3)	174

Table 1

Selected geometric parameters (Å, °)

Co1—N1	2.1265 (18)
Co1—N3	2.1355 (18)
Co1—O1	2.1819 (17)

Symmetry code: (i) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H15⋯O3ii	0.85	1.94	2.781 (2)	169
O1—H16⋯Cl1	0.85	2.35	3.1728 (19)	165
O2—H17⋯Cl1ii	0.85	2.32	3.172 (2)	176
O2—H18⋯Cl1iii	0.85	2.44	3.292 (3)	175
O3—H19⋯O2	0.85	1.99	2.829 (3)	171
O3—H20⋯Cl1	0.85	2.41	3.261 (3)	174

Symmetry codes: (ii) ; (iii) .