A coordination polymer of Co^II with 1,1′-(1,4-butane­diyl)­bis­(imidazole)

In the title compound, catena-poly­[[[di­aqua­isonicotinatocobalt(II)]-di-μ-1,1′-(1,4-butane­diyl)­bis­(imidazole] tetrahydrate], {[Co(IN)₂L(H₂O)₂]·4H₂O}_n, where L is 1,1′-(1,4-butane­diyl)­bis­(imidazole) (C₁₀H₁₄N₄) and IN is the isonicotinate anion (C₆H₄NO₂), the cobalt(II) cation, which is at an inversion center, is hexacoordinated by two water mol­ecules and four N atoms from two L ligands and two isonicotinate anions. Each ligand L coordinates to two cobalt(II) cations, acting as a bridge. The cobalt(II) cations are bridged to form an infinite zigzag chain structure along the c axis. The polymeric chains are linked through a variety of hydrogen bonds to form a three-dimensional structure.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.027
• wR factor = 0.077
• Data-to-parameter ratio = 17.4

checkCIF/PLATON results

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Computing details

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: PROCESS-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1990); software used to prepare material for publication: SHELXL97.

(I)

Crystal data

[Co(C6H4NO2)2(C10H14N4)(H2O)2]·4H2O	F(000) = 1260
Mr = 601.48	Dx = 1.477 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 12084 reflections
a = 12.124 (2) Å	θ = 2.3–27.5°
b = 13.464 (3) Å	µ = 0.70 mm^−1
c = 17.483 (4) Å	T = 293 K
β = 108.55 (3)°	Block, pink
V = 2705.6 (11) Å^3	0.53 × 0.31 × 0.10 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer	3109 independent reflections
Radiation source: rotor target	2606 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.026
Detector resolution: 10.0 pixels mm^-1	θmax = 27.5°, θmin = 2.3°
ω scan	h = 0→15
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = 0→17
Tmin = 0.770, Tmax = 0.932	l = −22→21
12991 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.077	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0477P)^2] where P = (Fo^2 + 2Fc^2)/3
3109 reflections	(Δ/σ)max < 0.001
179 parameters	Δρmax = 0.30 e Å^−3
0 restraints	Δρmin = −0.27 e Å^−3

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
C11	0.38130 (14)	0.50761 (10)	0.31330 (8)	0.0265 (3)
H11	0.3775	0.4392	0.3191	0.032*
C12	0.32961 (13)	0.54866 (11)	0.23757 (8)	0.0275 (3)
H12	0.2935	0.5081	0.1937	0.033*
C13	0.33242 (11)	0.65067 (10)	0.22801 (7)	0.0221 (3)
C14	0.39146 (12)	0.70694 (10)	0.29463 (8)	0.0233 (3)
H14	0.3967	0.7755	0.2902	0.028*
C15	0.44245 (12)	0.66053 (10)	0.36758 (7)	0.0225 (3)
H15	0.4831	0.6993	0.4115	0.027*
C16	0.26811 (12)	0.69942 (11)	0.14746 (8)	0.0253 (3)
C21	0.44712 (12)	0.69701 (10)	0.57742 (8)	0.0249 (3)
H21	0.5191	0.7243	0.5811	0.030*
C22	0.29987 (13)	0.59884 (11)	0.55023 (9)	0.0281 (3)
H22	0.2513	0.5446	0.5315	0.034*
C23	0.27325 (13)	0.67918 (11)	0.58728 (9)	0.0304 (3)
H23	0.2044	0.6902	0.5987	0.036*
C24	0.37801 (14)	0.83812 (11)	0.64519 (8)	0.0295 (3)
H24	0.3011	0.8670	0.6333	0.035*
H25	0.4241	0.8820	0.6234	0.035*
C25	0.43404 (13)	0.83181 (11)	0.73662 (8)	0.0291 (3)
H26	0.4080	0.8877	0.7613	0.035*
H27	0.4077	0.7716	0.7559	0.035*
Co1	0.5000	0.5000	0.5000	0.01772 (9)
N1	0.43639 (10)	0.56197 (8)	0.37845 (6)	0.0214 (2)
N2	0.41000 (10)	0.60962 (8)	0.54450 (6)	0.0218 (2)
N3	0.36772 (10)	0.74135 (9)	0.60483 (7)	0.0246 (3)
O1	0.24853 (10)	0.79097 (8)	0.14992 (6)	0.0342 (3)
O2	0.23770 (10)	0.64550 (8)	0.08658 (6)	0.0348 (3)
OW1	0.35615 (9)	0.40215 (7)	0.47889 (5)	0.0264 (2)
H1	0.3256	0.3817	0.5128	0.062*
H2	0.3235	0.3678	0.4378	0.062*
OW2	0.02210 (13)	0.59407 (13)	−0.02747 (9)	0.0671 (4)
H3	0.0844	0.6123	0.0071	0.062*
H4	0.0381	0.5353	−0.0118	0.062*	0.50
H5	0.0345	0.5756	−0.0699	0.062*	0.50
OW3	0.06937 (13)	0.57167 (10)	−0.17136 (7)	0.0557 (4)
H6	0.1239	0.6127	−0.1647	0.062*
H7	0.0246	0.5685	−0.2191	0.062*	0.50
H8	0.0479	0.5805	−0.1307	0.062*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C11	0.0374 (8)	0.0184 (7)	0.0208 (7)	0.0012 (6)	0.0051 (6)	0.0005 (5)
C12	0.0348 (8)	0.0257 (8)	0.0184 (6)	0.0011 (6)	0.0033 (5)	−0.0016 (5)
C13	0.0226 (6)	0.0265 (7)	0.0178 (6)	0.0051 (5)	0.0073 (5)	0.0033 (5)
C14	0.0277 (7)	0.0205 (6)	0.0220 (6)	0.0024 (5)	0.0085 (5)	0.0024 (5)
C15	0.0258 (7)	0.0217 (7)	0.0186 (6)	0.0017 (5)	0.0050 (5)	−0.0007 (5)
C16	0.0238 (7)	0.0315 (8)	0.0202 (6)	0.0039 (6)	0.0064 (5)	0.0062 (5)
C21	0.0252 (7)	0.0245 (7)	0.0238 (6)	0.0015 (6)	0.0063 (5)	−0.0035 (5)
C22	0.0290 (7)	0.0236 (7)	0.0318 (7)	−0.0019 (6)	0.0098 (6)	−0.0013 (6)
C23	0.0292 (8)	0.0286 (8)	0.0363 (8)	0.0020 (6)	0.0147 (6)	−0.0016 (6)
C24	0.0334 (8)	0.0228 (7)	0.0293 (7)	0.0051 (6)	0.0061 (6)	−0.0053 (6)
C25	0.0316 (8)	0.0294 (8)	0.0271 (7)	−0.0008 (6)	0.0107 (6)	−0.0050 (6)
Co1	0.02195 (14)	0.01635 (13)	0.01313 (13)	0.00059 (10)	0.00313 (9)	−0.00072 (9)
N1	0.0254 (6)	0.0206 (5)	0.0169 (5)	0.0025 (4)	0.0050 (4)	0.0013 (4)
N2	0.0259 (6)	0.0199 (6)	0.0179 (5)	0.0019 (5)	0.0046 (4)	0.0002 (4)
N3	0.0281 (6)	0.0210 (6)	0.0233 (6)	0.0039 (5)	0.0064 (5)	−0.0023 (4)
O1	0.0430 (6)	0.0284 (6)	0.0259 (5)	0.0092 (5)	0.0035 (4)	0.0081 (4)
O2	0.0416 (6)	0.0406 (6)	0.0182 (5)	0.0056 (5)	0.0037 (4)	0.0004 (4)
OW1	0.0296 (5)	0.0285 (5)	0.0203 (5)	−0.0082 (4)	0.0067 (4)	−0.0063 (4)
OW2	0.0464 (8)	0.0857 (12)	0.0609 (9)	−0.0035 (8)	0.0053 (7)	−0.0136 (8)
OW3	0.0667 (9)	0.0434 (8)	0.0446 (7)	−0.0115 (7)	0.0004 (6)	0.0038 (6)

Geometric parameters (Å, º)

C11—N1	1.3398 (17)	C24—N3	1.4680 (18)
C11—C12	1.3869 (19)	C24—C25	1.527 (2)
C11—H11	0.9300	C24—H24	0.9700
C12—C13	1.385 (2)	C24—H25	0.9700
C12—H12	0.9300	C25—C25^i	1.517 (3)
C13—C14	1.3829 (19)	C25—H26	0.9700
C13—C16	1.5243 (18)	C25—H27	0.9700
C14—C15	1.3775 (18)	Co1—OW1^ii	2.1223 (10)
C14—H14	0.9300	Co1—OW1	2.1223 (10)
C15—N1	1.3460 (17)	Co1—N2^ii	2.1248 (11)
C15—H15	0.9300	Co1—N1	2.1826 (12)
C16—O2	1.2434 (17)	Co1—N2	2.1248 (11)
C16—O1	1.2586 (17)	Co1—N1^ii	2.1826 (12)
C21—N2	1.3240 (17)	OW1—H1	0.8399
C21—N3	1.3440 (17)	OW1—H2	0.8401
C21—H21	0.9300	OW2—H3	0.8403
C22—C23	1.352 (2)	OW2—H4	0.8402
C22—N2	1.3780 (18)	OW2—H5	0.8401
C22—H22	0.9300	OW3—H6	0.8408
C23—N3	1.372 (2)	OW3—H7	0.8398
C23—H23	0.9300	OW3—H8	0.8400
N1—C11—C12	123.07 (13)	C25^i—C25—H27	108.9
N1—C11—H11	118.5	C24—C25—H27	108.9
C12—C11—H11	118.5	H26—C25—H27	107.7
C13—C12—C11	119.29 (13)	OW1^ii—Co1—OW1	180.00 (4)
C13—C12—H12	120.4	OW1^ii—Co1—N2^ii	90.32 (4)
C11—C12—H12	120.4	OW1—Co1—N2^ii	89.68 (4)
C14—C13—C12	117.88 (12)	OW1^ii—Co1—N1	87.04 (5)
C14—C13—C16	121.18 (13)	OW1—Co1—N1	92.96 (5)
C12—C13—C16	120.89 (12)	OW1^ii—Co1—N2	89.68 (4)
C15—C14—C13	119.39 (13)	OW1—Co1—N2	90.32 (4)
C15—C14—H14	120.3	N2^ii—Co1—N2	180.00 (5)
C13—C14—H14	120.3	N1—Co1—N2	91.57 (4)
N1—C15—C14	123.33 (12)	N1—Co1—N2^ii	88.43 (4)
N1—C15—H15	118.3	OW1^ii—Co1—N1^ii	92.96 (5)
C14—C15—H15	118.3	OW1—Co1—N1^ii	87.04 (5)
O2—C16—O1	126.38 (13)	N2^ii—Co1—N1^ii	91.57 (4)
O2—C16—C13	117.69 (13)	N2—Co1—N1^ii	88.43 (4)
O1—C16—C13	115.90 (12)	N1—Co1—N1^ii	180.00 (3)
N2—C21—N3	111.51 (13)	C11—N1—C15	116.96 (11)
N2—C21—H21	124.2	C11—N1—Co1	123.03 (9)
N3—C21—H21	124.2	C15—N1—Co1	119.75 (8)
C23—C22—N2	109.58 (13)	C21—N2—C22	105.39 (11)
C23—C22—H22	125.2	C21—N2—Co1	129.29 (9)
N2—C22—H22	125.2	C22—N2—Co1	125.15 (9)
C22—C23—N3	106.60 (13)	C21—N3—C23	106.91 (12)
C22—C23—H23	126.7	C21—N3—C24	127.21 (13)
N3—C23—H23	126.7	C23—N3—C24	125.88 (12)
N3—C24—C25	113.27 (12)	Co1—OW1—H1	127.1
N3—C24—H24	108.9	Co1—OW1—H2	128.9
C25—C24—H24	108.9	H1—OW1—H2	103.3
N3—C24—H25	108.9	H3—OW2—H4	88.8
C25—C24—H25	108.9	H3—OW2—H5	110.4
H24—C24—H25	107.7	H4—OW2—H5	85.5
C25^i—C25—C24	113.40 (15)	H6—OW3—H7	113.8
C25^i—C25—H26	108.9	H6—OW3—H8	103.4
C24—C25—H26	108.9	H7—OW3—H8	124.9
N1—C11—C12—C13	−1.2 (2)	OW1—Co1—N1—C15	137.62 (10)
C11—C12—C13—C14	2.6 (2)	N2^ii—Co1—N1—C15	−132.77 (10)
C11—C12—C13—C16	−174.90 (13)	N2—Co1—N1—C15	47.23 (10)
C12—C13—C14—C15	−1.5 (2)	N3—C21—N2—C22	1.04 (15)
C16—C13—C14—C15	176.03 (12)	N3—C21—N2—Co1	−174.28 (9)
C13—C14—C15—N1	−1.2 (2)	C23—C22—N2—C21	−0.74 (16)
C14—C13—C16—O2	165.45 (13)	C23—C22—N2—Co1	174.84 (10)
C12—C13—C16—O2	−17.1 (2)	OW1^ii—Co1—N2—C21	−5.35 (11)
C14—C13—C16—O1	−16.27 (19)	OW1—Co1—N2—C21	174.65 (11)
C12—C13—C16—O1	161.14 (13)	N1—Co1—N2—C21	−92.37 (12)
N2—C22—C23—N3	0.18 (17)	N1^ii—Co1—N2—C21	87.63 (12)
N3—C24—C25—C25^i	83.97 (12)	OW1^ii—Co1—N2—C22	−179.83 (11)
C12—C11—N1—C15	−1.4 (2)	OW1—Co1—N2—C22	0.17 (11)
C12—C11—N1—Co1	172.66 (11)	N1—Co1—N2—C22	93.14 (11)
C14—C15—N1—C11	2.6 (2)	N1^ii—Co1—N2—C22	−86.86 (11)
C14—C15—N1—Co1	−171.62 (10)	N2—C21—N3—C23	−0.96 (16)
OW1^ii—Co1—N1—C11	143.72 (11)	N2—C21—N3—C24	179.62 (12)
OW1—Co1—N1—C11	−36.28 (11)	C22—C23—N3—C21	0.45 (16)
N2^ii—Co1—N1—C11	53.32 (11)	C22—C23—N3—C24	179.88 (13)
N2—Co1—N1—C11	−126.68 (11)	C25—C24—N3—C21	−88.36 (17)
OW1^ii—Co1—N1—C15	−42.38 (10)	C25—C24—N3—C23	92.33 (17)

Symmetry codes: (i) −x+1, y, −z+3/2; (ii) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
OW1—H1···O2^iii	0.84	1.95	2.7819 (15)	170
OW1—H2···O1^iv	0.84	1.83	2.6654 (15)	179
OW2—H3···O2	0.84	1.99	2.823 (2)	175
OW2—H4···OW2^v	0.84	2.09	2.820 (4)	146
OW2—H5···OW3	0.84	1.95	2.769 (2)	164
OW3—H6···O1^vi	0.84	1.97	2.8122 (18)	180
OW3—H7···OW3^vii	0.84	1.89	2.729 (3)	175
OW3—H8···OW2	0.84	1.94	2.769 (2)	171

Symmetry codes: (iii) x, −y+1, z+1/2; (iv) −x+1/2, y−1/2, −z+1/2; (v) −x, −y+1, −z; (vi) −x+1/2, −y+3/2, −z; (vii) −x, y, −z−1/2.