Crystal structure of catena-poly[[di-aqua-cobalt(II)]-bis-[μ-5-(4-carb-oxy-ylato-phenyl)picolinato]-κ(3) N,O (2):O (5);κ(3) O (5):N,O (2)-[di-aqua-cobalt(II)]-μ-1-[4-(1H-imidazol-1-yl)phen-yl]-1H-imidazole-κ(2) N (3):N (3')].

The asymmetric unit of the title polymeric Co(II) complex, [Co2(C13H7NO4)2(C12H10N4)(H2O)4] n , contains a Co(II) cation, a 5-(4-carboxyl-atophen-yl)picolinate dianion, two coordination water mol-ecules and half of 1-[4-(1H-imidazol-1-yl)phen-yl]-1H-imidazole ligand. The Co(II) cation is coordinated by two picolinate dianions, two water mol-ecules and one 1-[4-(1H-imidazol-1-yl)phen-yl]-1H-imidazole mol-ecule in a distorted N2O4 octa-hedral coordination geometry. The two picolinate dianions are related by an inversion centre and link two Co(II) cations, forming a binuclear unit, which is further bridged by the imidazole mol-ecules, located about an inversion centre, into the polymeric chain propagating along the [-1-11] direction. In the crystal, the three-dimensional supra-molecular architecture is constructed by O-H⋯O hydrogen bonds between the coordinating water mol-ecules and the non-coordinating carboxyl-ate O atoms of adjacent polymeric chains.

Related literature

For the structure of a related 5-(4-carb­oxy­phen­yl)picolinate complex, see: Meng et al. (2012 ▸). For a related 1,4-bis­(1-imidazoly)benzene compound, see: Li et al. (2009 ▸).

Experimental

Crystal data

[Co2(C13H7NO4)2(C12H10N4)(H2O)4]

M = 441.28

Triclinic,

a = 7.055 (3) Å

b = 7.190 (3) Å

c = 20.038 (10) Å

α = 80.25 (2)°

β = 79.90 (2)°

γ = 64.080 (15)°

V = 895.1 (7) Å3

Z = 2

Mo Kα radiation

μ = 1.00 mm−1

T = 293 K

0.20 × 0.20 × 0.17 mm

Data collection

Bruker SMART 1000 CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▸) T min = 0.825, T max = 0.848

9552 measured reflections

4104 independent reflections

3636 reflections with I > 2σ(I)

R int = 0.045

Refinement

R[F 2 > 2σ(F 2)] = 0.038

wR(F 2) = 0.090

S = 1.05

4104 reflections

274 parameters

4 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.34 e Å−3

Δρmin = −0.41 e Å−3

Data collection: SMART (Bruker, 2007 ▸); cell refinement: SAINT (Bruker, 2007 ▸); data reduction: SAINT; 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: publCIF (Westrip, 2010 ▸).

Crystal structure: contains datablock(s) I, New_Global_Publ_Block. DOI: 10.1107/S2056989015012190/xu5853sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S2056989015012190/xu5853Isup2.hkl

Click here for additional data file.

x z x y z . DOI: 10.1107/S2056989015012190/xu5853fig1.tif

A part of the crystal structure of the title compound with labelling and displacement ellipsoids drawn at the 30% probability level. Symmetry codes: (i) −x, 1 − y, 1 − z; (ii) 1 − x, 2 − y, −z.

CCDC reference: 1062328

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

[Co2(C13H7NO4)2(C12H10N4)(H2O)4]	Z = 2
Mr = 441.28	F(000) = 452
Triclinic, P1	Dx = 1.637 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.055 (3) Å	Cell parameters from 2498 reflections
b = 7.190 (3) Å	θ = 2.1–27.6°
c = 20.038 (10) Å	µ = 1.00 mm−1
α = 80.25 (2)°	T = 293 K
β = 79.90 (2)°	Prism, red
γ = 64.080 (15)°	0.20 × 0.20 × 0.17 mm
V = 895.1 (7) Å3

Bruker SMART 1000 CCD diffractometer	4104 independent reflections
Radiation source: fine-focus sealed tube	3636 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.045
phi and ω scans	θmax = 27.6°, θmin = 3.1°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −9→9
Tmin = 0.825, Tmax = 0.848	k = −9→9
9552 measured reflections	l = −26→25

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)] = 0.038	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.090	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ2(Fo2) + (0.035P)2 + 0.341P] where P = (Fo2 + 2Fc2)/3
4104 reflections	(Δ/σ)max = 0.001
274 parameters	Δρmax = 0.34 e Å−3
4 restraints	Δρmin = −0.41 e Å−3

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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	−0.00343 (4)	0.48246 (4)	0.218107 (13)	0.02287 (10)
N1	0.1553 (3)	0.6510 (3)	0.69865 (8)	0.0240 (4)
N2	0.1229 (3)	0.5882 (3)	0.12579 (9)	0.0286 (4)
N3	0.2772 (3)	0.7531 (3)	0.04950 (8)	0.0291 (4)
O1	0.2958 (3)	0.7975 (3)	0.25034 (8)	0.0359 (4)
O2	0.1274 (3)	0.5901 (3)	0.28498 (8)	0.0368 (4)
O3	0.3160 (3)	0.8566 (2)	0.81611 (8)	0.0325 (3)
O4	0.1426 (3)	0.6548 (3)	0.83101 (7)	0.0341 (4)
O5	−0.2808 (3)	0.7538 (3)	0.22533 (10)	0.0404 (4)
O6	0.2678 (3)	0.2026 (3)	0.22547 (11)	0.0443 (4)
C1	0.2182 (3)	0.6971 (3)	0.29511 (10)	0.0247 (4)
C2	0.2347 (3)	0.7058 (3)	0.36903 (10)	0.0242 (4)
C3	0.2170 (3)	0.5541 (3)	0.41956 (11)	0.0279 (4)
H3	0.1991	0.4436	0.4078	0.033*
C4	0.2260 (3)	0.5653 (3)	0.48755 (11)	0.0286 (4)
H4	0.2190	0.4596	0.5204	0.034*
C5	0.2452 (3)	0.7331 (3)	0.50710 (10)	0.0248 (4)
C6	0.2625 (4)	0.8848 (3)	0.45621 (11)	0.0294 (5)
H6	0.2748	0.9983	0.4681	0.035*
C7	0.2618 (3)	0.8700 (3)	0.38789 (11)	0.0287 (4)
H7	0.2794	0.9701	0.3546	0.034*
C8	0.2451 (3)	0.7502 (3)	0.58043 (10)	0.0253 (4)
C9	0.1620 (3)	0.6403 (3)	0.63224 (10)	0.0270 (4)
H9	0.1085	0.5552	0.6198	0.032*
C10	0.2369 (3)	0.7693 (3)	0.71770 (10)	0.0246 (4)
C11	0.3202 (4)	0.8855 (4)	0.67012 (11)	0.0330 (5)
H11	0.3740	0.9681	0.6840	0.040*
C12	0.3220 (4)	0.8769 (4)	0.60140 (11)	0.0329 (5)
H12	0.3752	0.9563	0.5690	0.039*
C13	0.2319 (3)	0.7604 (3)	0.79457 (10)	0.0246 (4)
C14	0.2106 (4)	0.7192 (4)	0.11613 (11)	0.0341 (5)
H14	0.2254	0.7813	0.1508	0.041*
C15	0.2261 (4)	0.6350 (4)	0.01419 (11)	0.0346 (5)
H15	0.2507	0.6269	−0.0326	0.042*
C16	0.1328 (4)	0.5334 (4)	0.06182 (11)	0.0332 (5)
H16	0.0830	0.4409	0.0529	0.040*
C17	0.5370 (4)	0.8784 (4)	0.06193 (11)	0.0373 (6)
H17	0.5615	0.7960	0.1034	0.045*
C18	0.3908 (4)	0.8791 (3)	0.02369 (10)	0.0286 (5)
C19	0.3533 (4)	0.9994 (4)	−0.03836 (11)	0.0346 (5)
H19	0.2557	0.9982	−0.0639	0.042*
H5A	−0.288 (5)	0.869 (2)	0.2128 (14)	0.052*
H5B	−0.403 (2)	0.767 (5)	0.2352 (15)	0.052*
H6A	0.383 (3)	0.191 (5)	0.2064 (14)	0.052*
H6B	0.263 (5)	0.090 (2)	0.2309 (15)	0.052*

	U11	U22	U33	U12	U13	U23
Co1	0.02701 (16)	0.02627 (15)	0.02110 (15)	−0.01781 (12)	−0.00122 (10)	−0.00029 (10)
N1	0.0276 (9)	0.0289 (9)	0.0216 (8)	−0.0184 (8)	−0.0011 (7)	−0.0018 (7)
N2	0.0365 (10)	0.0367 (10)	0.0220 (9)	−0.0261 (9)	−0.0009 (7)	0.0002 (7)
N3	0.0420 (11)	0.0399 (10)	0.0188 (8)	−0.0316 (9)	0.0007 (7)	−0.0013 (7)
O1	0.0512 (10)	0.0455 (9)	0.0246 (8)	−0.0345 (9)	−0.0010 (7)	−0.0021 (7)
O2	0.0505 (10)	0.0487 (10)	0.0291 (8)	−0.0366 (9)	−0.0077 (7)	−0.0026 (7)
O3	0.0429 (9)	0.0393 (9)	0.0288 (8)	−0.0294 (8)	−0.0038 (7)	−0.0044 (7)
O4	0.0496 (10)	0.0474 (9)	0.0220 (7)	−0.0378 (9)	−0.0002 (6)	−0.0017 (7)
O5	0.0300 (9)	0.0252 (8)	0.0647 (12)	−0.0139 (8)	−0.0014 (8)	0.0008 (8)
O6	0.0285 (9)	0.0289 (8)	0.0732 (13)	−0.0152 (8)	0.0035 (8)	0.0000 (9)
C1	0.0246 (10)	0.0273 (10)	0.0256 (10)	−0.0140 (9)	−0.0030 (8)	−0.0031 (8)
C2	0.0218 (10)	0.0308 (10)	0.0231 (10)	−0.0139 (9)	−0.0022 (7)	−0.0036 (8)
C3	0.0294 (11)	0.0306 (11)	0.0298 (11)	−0.0180 (9)	−0.0027 (8)	−0.0042 (9)
C4	0.0338 (12)	0.0310 (11)	0.0267 (11)	−0.0205 (10)	−0.0026 (8)	0.0007 (8)
C5	0.0228 (10)	0.0323 (10)	0.0235 (10)	−0.0158 (9)	−0.0010 (8)	−0.0031 (8)
C6	0.0390 (12)	0.0331 (11)	0.0270 (10)	−0.0250 (10)	−0.0037 (9)	−0.0035 (9)
C7	0.0374 (12)	0.0313 (11)	0.0240 (10)	−0.0217 (10)	−0.0047 (8)	0.0016 (8)
C8	0.0256 (10)	0.0323 (10)	0.0216 (10)	−0.0163 (9)	−0.0009 (8)	−0.0022 (8)
C9	0.0314 (11)	0.0331 (11)	0.0251 (10)	−0.0213 (9)	−0.0039 (8)	−0.0026 (8)
C10	0.0253 (10)	0.0283 (10)	0.0256 (10)	−0.0167 (9)	−0.0009 (8)	−0.0035 (8)
C11	0.0445 (13)	0.0420 (12)	0.0279 (11)	−0.0331 (11)	−0.0004 (9)	−0.0050 (9)
C12	0.0442 (14)	0.0445 (13)	0.0229 (10)	−0.0332 (12)	−0.0005 (9)	0.0007 (9)
C13	0.0271 (11)	0.0272 (10)	0.0236 (10)	−0.0156 (9)	−0.0018 (8)	−0.0028 (8)
C14	0.0519 (14)	0.0485 (13)	0.0187 (10)	−0.0381 (12)	0.0015 (9)	−0.0040 (9)
C15	0.0461 (14)	0.0486 (13)	0.0215 (10)	−0.0322 (12)	0.0015 (9)	−0.0066 (9)
C16	0.0468 (14)	0.0405 (12)	0.0271 (11)	−0.0323 (11)	−0.0012 (9)	−0.0055 (9)
C17	0.0531 (15)	0.0522 (14)	0.0211 (10)	−0.0385 (13)	−0.0090 (10)	0.0098 (10)
C18	0.0404 (13)	0.0369 (12)	0.0189 (9)	−0.0283 (10)	0.0020 (8)	−0.0014 (8)
C19	0.0433 (13)	0.0516 (14)	0.0233 (10)	−0.0339 (12)	−0.0081 (9)	0.0032 (9)

Co1—N1i	2.1403 (18)	C3—H3	0.9300
Co1—N2	2.0815 (18)	C4—C5	1.396 (3)
Co1—O2	2.1575 (16)	C4—H4	0.9300
Co1—O4i	2.1028 (16)	C5—C6	1.393 (3)
Co1—O5	2.0773 (18)	C5—C8	1.495 (3)
Co1—O6	2.0889 (19)	C6—C7	1.392 (3)
N1—C9	1.338 (3)	C6—H6	0.9300
N1—C10	1.347 (2)	C7—H7	0.9300
N1—Co1i	2.1403 (18)	C8—C12	1.394 (3)
N2—C14	1.309 (3)	C8—C9	1.400 (3)
N2—C16	1.385 (3)	C9—H9	0.9300
N3—C14	1.354 (3)	C10—C11	1.384 (3)
N3—C15	1.383 (3)	C10—C13	1.526 (3)
N3—C18	1.435 (3)	C11—C12	1.386 (3)
O1—C1	1.257 (2)	C11—H11	0.9300
O2—C1	1.254 (2)	C12—H12	0.9300
O3—C13	1.251 (2)	C14—H14	0.9300
O4—C13	1.255 (2)	C15—C16	1.357 (3)
O4—Co1i	2.1028 (16)	C15—H15	0.9300
O5—H5A	0.810 (10)	C16—H16	0.9300
O5—H5B	0.813 (10)	C17—C19ii	1.386 (3)
O6—H6A	0.811 (10)	C17—C18	1.387 (3)
O6—H6B	0.814 (10)	C17—H17	0.9300
C1—C2	1.520 (3)	C18—C19	1.384 (3)
C2—C3	1.390 (3)	C19—C17ii	1.386 (3)
C2—C7	1.395 (3)	C19—H19	0.9300
C3—C4	1.392 (3)
O5—Co1—N2	94.70 (8)	C6—C5—C8	121.13 (18)
O5—Co1—O6	172.08 (8)	C4—C5—C8	120.96 (18)
N2—Co1—O6	92.55 (8)	C7—C6—C5	121.32 (19)
O5—Co1—O4i	92.29 (8)	C7—C6—H6	119.3
N2—Co1—O4i	92.21 (7)	C5—C6—H6	119.3
O6—Co1—O4i	90.60 (8)	C6—C7—C2	120.39 (19)
O5—Co1—N1i	86.11 (8)	C6—C7—H7	119.8
N2—Co1—N1i	169.23 (7)	C2—C7—H7	119.8
O6—Co1—N1i	87.36 (8)	C12—C8—C9	116.25 (18)
O4i—Co1—N1i	77.02 (7)	C12—C8—C5	122.94 (18)
O5—Co1—O2	89.39 (8)	C9—C8—C5	120.80 (18)
N2—Co1—O2	97.93 (7)	N1—C9—C8	123.55 (18)
O6—Co1—O2	86.46 (8)	N1—C9—H9	118.2
O4i—Co1—O2	169.55 (6)	C8—C9—H9	118.2
N1i—Co1—O2	92.81 (7)	N1—C10—C11	121.47 (19)
C9—N1—C10	119.08 (17)	N1—C10—C13	114.58 (17)
C9—N1—Co1i	126.97 (14)	C11—C10—C13	123.95 (18)
C10—N1—Co1i	113.75 (13)	C10—C11—C12	118.96 (19)
C14—N2—C16	105.69 (17)	C10—C11—H11	120.5
C14—N2—Co1	127.21 (15)	C12—C11—H11	120.5
C16—N2—Co1	127.09 (14)	C11—C12—C8	120.62 (19)
C14—N3—C15	106.92 (17)	C11—C12—H12	119.7
C14—N3—C18	124.58 (18)	C8—C12—H12	119.7
C15—N3—C18	128.39 (17)	O3—C13—O4	125.53 (19)
C1—O2—Co1	151.15 (14)	O3—C13—C10	118.33 (17)
C13—O4—Co1i	117.89 (13)	O4—C13—C10	116.14 (17)
Co1—O5—H5A	124 (2)	N2—C14—N3	111.75 (19)
Co1—O5—H5B	129 (2)	N2—C14—H14	124.1
H5A—O5—H5B	106 (3)	N3—C14—H14	124.1
Co1—O6—H6A	122 (2)	C16—C15—N3	105.86 (19)
Co1—O6—H6B	123 (2)	C16—C15—H15	127.1
H6A—O6—H6B	109 (3)	N3—C15—H15	127.1
O2—C1—O1	126.48 (19)	C15—C16—N2	109.77 (19)
O2—C1—C2	116.35 (18)	C15—C16—H16	125.1
O1—C1—C2	117.17 (17)	N2—C16—H16	125.1
C3—C2—C7	118.53 (18)	C19ii—C17—C18	120.0 (2)
C3—C2—C1	120.86 (18)	C19ii—C17—H17	120.0
C7—C2—C1	120.59 (18)	C18—C17—H17	120.0
C2—C3—C4	120.86 (19)	C19—C18—C17	120.91 (19)
C2—C3—H3	119.6	C19—C18—N3	120.09 (19)
C4—C3—H3	119.6	C17—C18—N3	118.99 (19)
C3—C4—C5	120.90 (19)	C18—C19—C17ii	119.1 (2)
C3—C4—H4	119.6	C18—C19—H19	120.4
C5—C4—H4	119.6	C17ii—C19—H19	120.4
C6—C5—C4	117.91 (19)
O5—Co1—N2—C14	76.7 (2)	Co1i—N1—C9—C8	172.91 (15)
O6—Co1—N2—C14	−100.1 (2)	C12—C8—C9—N1	−0.4 (3)
O4i—Co1—N2—C14	169.2 (2)	C5—C8—C9—N1	−179.25 (19)
N1i—Co1—N2—C14	170.6 (3)	C9—N1—C10—C11	2.4 (3)
O2—Co1—N2—C14	−13.3 (2)	Co1i—N1—C10—C11	−172.91 (17)
O5—Co1—N2—C16	−103.7 (2)	C9—N1—C10—C13	−176.73 (18)
O6—Co1—N2—C16	79.4 (2)	Co1i—N1—C10—C13	8.0 (2)
O4i—Co1—N2—C16	−11.3 (2)	N1—C10—C11—C12	−1.0 (3)
N1i—Co1—N2—C16	−9.9 (5)	C13—C10—C11—C12	178.0 (2)
O2—Co1—N2—C16	166.21 (19)	C10—C11—C12—C8	−1.2 (4)
O5—Co1—O2—C1	−82.1 (3)	C9—C8—C12—C11	1.9 (3)
N2—Co1—O2—C1	12.6 (3)	C5—C8—C12—C11	−179.4 (2)
O6—Co1—O2—C1	104.7 (3)	Co1i—O4—C13—O3	177.72 (17)
O4i—Co1—O2—C1	178.5 (3)	Co1i—O4—C13—C10	−2.5 (2)
N1i—Co1—O2—C1	−168.2 (3)	N1—C10—C13—O3	175.91 (18)
Co1—O2—C1—O1	−7.1 (5)	C11—C10—C13—O3	−3.2 (3)
Co1—O2—C1—C2	172.7 (2)	N1—C10—C13—O4	−3.9 (3)
O2—C1—C2—C3	20.7 (3)	C11—C10—C13—O4	177.0 (2)
O1—C1—C2—C3	−159.4 (2)	C16—N2—C14—N3	0.0 (3)
O2—C1—C2—C7	−157.4 (2)	Co1—N2—C14—N3	179.63 (15)
O1—C1—C2—C7	22.4 (3)	C15—N3—C14—N2	0.4 (3)
C7—C2—C3—C4	0.1 (3)	C18—N3—C14—N2	−176.1 (2)
C1—C2—C3—C4	−178.12 (19)	C14—N3—C15—C16	−0.7 (3)
C2—C3—C4—C5	2.3 (3)	C18—N3—C15—C16	175.6 (2)
C3—C4—C5—C6	−2.2 (3)	N3—C15—C16—N2	0.7 (3)
C3—C4—C5—C8	177.2 (2)	C14—N2—C16—C15	−0.5 (3)
C4—C5—C6—C7	−0.3 (3)	Co1—N2—C16—C15	179.93 (16)
C8—C5—C6—C7	−179.7 (2)	C19ii—C17—C18—C19	0.5 (4)
C5—C6—C7—C2	2.7 (3)	C19ii—C17—C18—N3	−179.3 (2)
C3—C2—C7—C6	−2.5 (3)	C14—N3—C18—C19	−143.7 (2)
C1—C2—C7—C6	175.7 (2)	C15—N3—C18—C19	40.6 (4)
C6—C5—C8—C12	−19.3 (3)	C14—N3—C18—C17	36.1 (3)
C4—C5—C8—C12	161.3 (2)	C15—N3—C18—C17	−139.6 (3)
C6—C5—C8—C9	159.4 (2)	C17—C18—C19—C17ii	−0.5 (4)
C4—C5—C8—C9	−19.9 (3)	N3—C18—C19—C17ii	179.3 (2)
C10—N1—C9—C8	−1.7 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5A···O3iii	0.81 (2)	1.89 (2)	2.697 (3)	178 (4)
O5—H5B···O1iv	0.82 (2)	2.01 (2)	2.825 (4)	175 (3)
O6—H6A···O3v	0.81 (3)	1.98 (3)	2.769 (3)	165 (3)
O6—H6B···O1vi	0.81 (2)	1.99 (2)	2.795 (3)	171 (3)

Table 1

Selected bond lengths ()

Co1N1i	2.1403(18)
Co1N2	2.0815(18)
Co1O2	2.1575(16)
Co1O4i	2.1028(16)
Co1O5	2.0773(18)
Co1O6	2.0889(19)

Symmetry code: (i) .

Table 2

Hydrogen-bond geometry (, )

DHA	DH	HA	D A	DHA
O5H5AO3ii	0.81(2)	1.89(2)	2.697(3)	178(4)
O5H5BO1iii	0.82(2)	2.01(2)	2.825(4)	175(3)
O6H6AO3iv	0.81(3)	1.98(3)	2.769(3)	165(3)
O6H6BO1v	0.81(2)	1.99(2)	2.795(3)	171(3)

Symmetry codes: (ii) ; (iii) ; (iv) ; (v) .