Poly[[[diaqua-cobalt(II)]-bis-[μ(2)-1,1'-(butane-1,4-di-yl)diimidazole-κN:N]] dinitrate].

In the title compound, {[Co(C(10)H(14)N(4))(2)(H(2)O)(2)](NO(3))(2)}(n), the Co(II) ion lies on an inversion center and is six-coordinated in an octa-hedral environment by four N atoms from four different 1,1'-butane-1,4-diyldiimidazole ligands and two O atoms from the two water mol-ecules. The Co(II) atoms are bridged by ligands, generating a two-dimensional (4,4)-network. Adjacent fishnet planes are linked to the nitrate anions via O-H⋯O hydrogen bonds, forming 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](NO3)2

M = 599.49

Triclinic,

a = 8.574 (7) Å

b = 8.692 (6) Å

c = 9.666 (5) Å

α = 104.71 (2)°

β = 97.14 (3)°

γ = 98.89 (3)°

V = 678.2 (8) Å3

Z = 1

Mo Kα radiation

μ = 0.70 mm−1

T = 291 K

0.45 × 0.28 × 0.26 mm

Data collection

Rigaku R-AXIS RAPID diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.745, T max = 0.842

6717 measured reflections

3073 independent reflections

2888 reflections with I > 2σ(I)

R int = 0.015

Refinement

R[F 2 > 2σ(F 2)] = 0.031

wR(F 2) = 0.096

S = 1.16

3073 reflections

178 parameters

H-atom parameters constrained

Δρmax = 0.35 e Å−3

Δρmin = −0.22 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/S1600536809005881/ng2547sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809005881/ng2547Isup2.hkl

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

[Co(C10H14N4)2(H2O)2](NO3)2	Z = 1
Mr = 599.49	F(000) = 313
Triclinic, P1	Dx = 1.468 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.574 (7) Å	Cell parameters from 6295 reflections
b = 8.692 (6) Å	θ = 3.0–27.5°
c = 9.666 (5) Å	µ = 0.70 mm−1
α = 104.71 (2)°	T = 291 K
β = 97.14 (3)°	Block, brown
γ = 98.89 (3)°	0.45 × 0.28 × 0.26 mm
V = 678.2 (8) Å3

Rigaku R-AXIS RAPID diffractometer	3073 independent reflections
Radiation source: fine-focus sealed tube	2888 reflections with I > 2σ(I)
graphite	Rint = 0.015
ω scans	θmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −11→11
Tmin = 0.745, Tmax = 0.842	k = −11→11
6717 measured reflections	l = −12→12

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)] = 0.031	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.096	H-atom parameters constrained
S = 1.16	w = 1/[σ2(Fo2) + (0.0539P)2 + 0.1966P] where P = (Fo2 + 2Fc2)/3
3073 reflections	(Δ/σ)max < 0.001
178 parameters	Δρmax = 0.35 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	0.1755 (2)	0.2246 (2)	0.53022 (19)	0.0325 (4)
H1	0.2106	0.2822	0.6272	0.039*
C2	0.0680 (2)	0.1572 (2)	0.30656 (19)	0.0336 (4)
H2	0.0131	0.1605	0.2184	0.040*
C3	0.1346 (2)	0.0324 (2)	0.3277 (2)	0.0372 (4)
H3	0.1343	−0.0642	0.2586	0.045*
C4	0.2858 (2)	−0.0192 (3)	0.5505 (2)	0.0424 (5)
H4	0.2518	−0.1333	0.4989	0.051*
H5	0.2548	−0.0033	0.6455	0.051*
C5	0.4672 (2)	0.0257 (2)	0.5695 (2)	0.0386 (4)
H6	0.4997	0.1423	0.6092	0.046*
H7	0.5142	−0.0241	0.6393	0.046*
C6	0.2528 (2)	0.6569 (2)	0.77832 (18)	0.0304 (3)
H8	0.1736	0.6650	0.8359	0.036*
C7	0.3724 (2)	0.6120 (2)	0.59375 (19)	0.0315 (3)
H9	0.3904	0.5825	0.4985	0.038*
C8	0.4887 (2)	0.6696 (2)	0.7135 (2)	0.0352 (4)
H10	0.5989	0.6866	0.7159	0.042*
C9	0.4832 (3)	0.7684 (3)	0.9839 (2)	0.0437 (5)
H11	0.5643	0.7091	1.0092	0.052*
H12	0.4018	0.7584	1.0441	0.052*
C10	0.5592 (2)	0.9465 (3)	1.0135 (2)	0.0449 (5)
H13	0.6130	0.9868	1.1137	0.054*
H14	0.6398	0.9550	0.9523	0.054*
Co1	0.0000	0.5000	0.5000	0.02274 (11)
N1	0.09324 (17)	0.27910 (17)	0.43482 (15)	0.0296 (3)
N2	0.20264 (17)	0.07610 (18)	0.47097 (17)	0.0318 (3)
N3	0.22398 (16)	0.60381 (16)	0.63499 (15)	0.0273 (3)
N4	0.41025 (18)	0.69767 (19)	0.83026 (16)	0.0329 (3)
N5	0.8937 (2)	0.6642 (2)	0.02300 (18)	0.0456 (4)
O1	0.08701 (16)	0.57801 (16)	0.32103 (13)	0.0362 (3)
H15	0.1299	0.5143	0.2619	0.054*
H16	0.0215	0.6177	0.2734	0.054*
O2	0.8432 (2)	0.6759 (3)	0.13902 (17)	0.0653 (5)
O3	1.0374 (3)	0.7011 (3)	0.0241 (2)	0.0777 (6)
O4	0.7986 (3)	0.6117 (3)	−0.09384 (18)	0.0784 (7)

	U11	U22	U33	U12	U13	U23
C1	0.0368 (9)	0.0342 (9)	0.0280 (8)	0.0154 (7)	0.0043 (6)	0.0069 (6)
C2	0.0329 (9)	0.0340 (9)	0.0296 (8)	0.0099 (7)	−0.0003 (6)	0.0018 (7)
C3	0.0351 (9)	0.0295 (8)	0.0410 (10)	0.0095 (7)	0.0044 (7)	−0.0016 (7)
C4	0.0378 (10)	0.0439 (10)	0.0616 (12)	0.0199 (8)	0.0163 (9)	0.0325 (9)
C5	0.0347 (9)	0.0401 (10)	0.0481 (11)	0.0173 (8)	0.0071 (8)	0.0188 (8)
C6	0.0275 (8)	0.0326 (8)	0.0281 (8)	0.0071 (6)	0.0016 (6)	0.0040 (6)
C7	0.0294 (8)	0.0352 (9)	0.0289 (8)	0.0104 (7)	0.0043 (6)	0.0050 (6)
C8	0.0252 (8)	0.0408 (9)	0.0361 (9)	0.0074 (7)	0.0022 (7)	0.0052 (7)
C9	0.0417 (10)	0.0535 (12)	0.0264 (9)	0.0104 (9)	−0.0092 (7)	0.0006 (8)
C10	0.0347 (10)	0.0518 (12)	0.0331 (10)	0.0069 (8)	−0.0095 (7)	−0.0068 (8)
Co1	0.02260 (16)	0.02296 (16)	0.02042 (16)	0.00763 (11)	−0.00069 (10)	0.00224 (11)
N1	0.0317 (7)	0.0279 (7)	0.0289 (7)	0.0123 (6)	0.0024 (5)	0.0046 (5)
N2	0.0292 (7)	0.0300 (7)	0.0415 (8)	0.0124 (6)	0.0095 (6)	0.0137 (6)
N3	0.0256 (7)	0.0269 (7)	0.0267 (7)	0.0074 (5)	−0.0003 (5)	0.0034 (5)
N4	0.0286 (7)	0.0367 (8)	0.0273 (7)	0.0071 (6)	−0.0034 (5)	0.0017 (6)
N5	0.0577 (11)	0.0593 (11)	0.0302 (8)	0.0315 (9)	0.0132 (7)	0.0166 (7)
O1	0.0396 (7)	0.0424 (7)	0.0261 (6)	0.0096 (5)	0.0033 (5)	0.0091 (5)
O2	0.0727 (12)	0.0991 (15)	0.0351 (8)	0.0308 (11)	0.0235 (8)	0.0233 (9)
O3	0.0612 (12)	0.1029 (17)	0.0649 (12)	0.0139 (11)	0.0261 (10)	0.0096 (11)
O4	0.0786 (13)	0.1321 (19)	0.0324 (8)	0.0623 (13)	0.0048 (8)	0.0143 (10)

C1—N1	1.318 (2)	C8—N4	1.373 (2)
C1—N2	1.341 (2)	C8—H10	0.9300
C1—H1	0.9300	C9—N4	1.470 (2)
C2—C3	1.350 (3)	C9—C10	1.523 (3)
C2—N1	1.379 (2)	C9—H11	0.9700
C2—H2	0.9300	C9—H12	0.9700
C3—N2	1.366 (3)	C10—C10ii	1.521 (4)
C3—H3	0.9300	C10—H13	0.9700
C4—N2	1.469 (2)	C10—H14	0.9700
C4—C5	1.519 (3)	Co1—N3	2.109 (2)
C4—H4	0.9700	Co1—N3iii	2.109 (2)
C4—H5	0.9700	Co1—N1iii	2.1697 (18)
C5—C5i	1.510 (4)	Co1—N1	2.1697 (18)
C5—H6	0.9700	Co1—O1iii	2.1838 (16)
C5—H7	0.9700	Co1—O1	2.1838 (16)
C6—N3	1.322 (2)	N5—O3	1.222 (3)
C6—N4	1.339 (2)	N5—O2	1.238 (2)
C6—H8	0.9300	N5—O4	1.243 (3)
C7—C8	1.360 (3)	O1—H15	0.8501
C7—N3	1.377 (2)	O1—H16	0.8500
C7—H9	0.9300
N1—C1—N2	112.01 (16)	C9—C10—H13	108.7
N1—C1—H1	124.0	C10ii—C10—H14	108.7
N2—C1—H1	124.0	C9—C10—H14	108.7
C3—C2—N1	110.00 (16)	H13—C10—H14	107.6
C3—C2—H2	125.0	N3—Co1—N3iii	180.0
N1—C2—H2	125.0	N3—Co1—N1iii	93.01 (7)
C2—C3—N2	106.29 (15)	N3iii—Co1—N1iii	86.99 (7)
C2—C3—H3	126.9	N3—Co1—N1	86.99 (7)
N2—C3—H3	126.9	N3iii—Co1—N1	93.01 (7)
N2—C4—C5	113.21 (16)	N1iii—Co1—N1	180.0
N2—C4—H4	108.9	N3—Co1—O1iii	89.33 (7)
C5—C4—H4	108.9	N3iii—Co1—O1iii	90.67 (7)
N2—C4—H5	108.9	N1iii—Co1—O1iii	89.79 (6)
C5—C4—H5	108.9	N1—Co1—O1iii	90.21 (6)
H4—C4—H5	107.8	N3—Co1—O1	90.67 (7)
C5i—C5—C4	113.9 (2)	N3iii—Co1—O1	89.33 (7)
C5i—C5—H6	108.8	N1iii—Co1—O1	90.21 (6)
C4—C5—H6	108.8	N1—Co1—O1	89.79 (6)
C5i—C5—H7	108.8	O1iii—Co1—O1	180.0
C4—C5—H7	108.8	C1—N1—C2	104.72 (15)
H6—C5—H7	107.7	C1—N1—Co1	121.60 (12)
N3—C6—N4	111.57 (16)	C2—N1—Co1	133.01 (12)
N3—C6—H8	124.2	C1—N2—C3	106.97 (15)
N4—C6—H8	124.2	C1—N2—C4	124.90 (17)
C8—C7—N3	109.66 (16)	C3—N2—C4	128.10 (16)
C8—C7—H9	125.2	C6—N3—C7	105.41 (14)
N3—C7—H9	125.2	C6—N3—Co1	127.19 (12)
C7—C8—N4	105.97 (16)	C7—N3—Co1	126.95 (12)
C7—C8—H10	127.0	C6—N4—C8	107.39 (15)
N4—C8—H10	127.0	C6—N4—C9	125.56 (17)
N4—C9—C10	110.98 (17)	C8—N4—C9	126.96 (16)
N4—C9—H11	109.4	O3—N5—O2	119.7 (2)
C10—C9—H11	109.4	O3—N5—O4	120.4 (2)
N4—C9—H12	109.4	O2—N5—O4	119.8 (2)
C10—C9—H12	109.4	Co1—O1—H15	119.0
H11—C9—H12	108.0	Co1—O1—H16	115.0
C10ii—C10—C9	114.1 (2)	H15—O1—H16	109.0
C10ii—C10—H13	108.7

D—H···A	D—H	H···A	D···A	D—H···A
O1—H15···O4iv	0.85	1.94	2.775 (3)	167
O1—H16···O2v	0.85	2.09	2.930 (3)	171

Co1—N3	2.109 (2)
Co1—N1	2.1697 (18)
Co1—O1	2.1838 (16)

N3—Co1—N1	86.99 (7)
N3—Co1—O1	90.67 (7)
N1—Co1—O1	89.79 (6)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H15⋯O4i	0.85	1.94	2.775 (3)	167
O1—H16⋯O2ii	0.85	2.09	2.930 (3)	171

Symmetry codes: (i) ; (ii) .