catena-Poly[[[di-aqua-cobalt(II)]-bis-{μ-2-[3-(4-carboxyl-atophen-yl)pyridin-1-ium-1-yl]acetato}] dihydrate].

In the title polymeric coordination compound, {[Co(C14H10NO4)2(H2O)2]·2H2O} n , the Co(II) ion resides on an inversion center and exhibits a distorted o-cta-hedral coordination geometry defined by four O atoms from two pairs of equivalent monodentate carboxyl-ate groups from 2-[3-(4-carboxyl-atophen-yl)pyridin-1-ium-1-yl]acetate ligands and by two O atoms from two equivalent coordinating water mol-ecules. The zwitterionic di-carboxyl-ate ligands serve as bridges with two monodentate carboxyl-ate and the metal ions are linked by double bridges, forming polymeric chains running along [01-1]. The chains are further stabilized and associated into layers parallel to (011) through intra- and inter-chain hydrogen bonding and π-π stacking inter-actions [inter-planar and centroid-centroid distances of 3.658 (3) Å and 3.653 (2) Å, respectively].

Related literature

For general background to zwitterionic ligands that contain more carboxyl­ate groups than positive groups and hence have reduced negative charge, see: Zhang et al. (2010 ▶); Wang et al. (2009 ▶). For the synthesis of the ligand, see: Loeb et al. (2006 ▶).

Experimental

Crystal data

[Co(C14H10NO4)2(H2O)2]·2H2O

M = 643.45

Triclinic,

a = 7.5943 (3) Å

b = 7.9123 (3) Å

c = 10.7673 (4) Å

α = 88.769 (1)°

β = 81.681 (1)°

γ = 83.920 (1)°

V = 636.57 (4) Å3

Z = 1

Mo Kα radiation

μ = 0.75 mm−1

T = 296 K

0.10 × 0.08 × 0.06 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2008 ▶) T min = 0.929, T max = 0.956

7933 measured reflections

2477 independent reflections

2449 reflections with I > 2σ(I)

R int = 0.015

Refinement

R[F 2 > 2σ(F 2)] = 0.030

wR(F 2) = 0.091

S = 1.05

2477 reflections

208 parameters

3 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.42 e Å−3

Δρmin = −0.43 e Å−3

Data collection: SMART (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Click here for additional data file.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536813008933/bg2502sup1.cif

Click here for additional data file.

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536813008933/bg2502Isup2.hkl

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

[Co(C14H10NO4)2(H2O)2]·2H2O	V = 636.57 (4) Å3
Mr = 643.45	Z = 1
Triclinic, P1	F(000) = 333
Hall symbol: -P 1	Dx = 1.679 Mg m−3
a = 7.5943 (3) Å	Mo Kα radiation, λ = 0.71073 Å
b = 7.9123 (3) Å	µ = 0.75 mm−1
c = 10.7673 (4) Å	T = 296 K
α = 88.769 (1)°	Block, red
β = 81.681 (1)°	0.10 × 0.08 × 0.06 mm
γ = 83.920 (1)°

Bruker SMART CCD area-detector diffractometer	2477 independent reflections
Radiation source: fine-focus sealed tube	2449 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.015
phi and ω scans	θmax = 26.0°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Bruker, 2008)	h = −9→9
Tmin = 0.929, Tmax = 0.956	k = −9→9
7933 measured reflections	l = −10→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)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.091	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ2(Fo2) + (0.0573P)2 + 0.4307P] where P = (Fo2 + 2Fc2)/3
2477 reflections	(Δ/σ)max < 0.001
208 parameters	Δρmax = 0.42 e Å−3
3 restraints	Δρmin = −0.43 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
Co1	0.5000	0.0000	1.0000	0.01887 (13)
C1	0.1280 (2)	0.2122 (2)	1.01741 (17)	0.0240 (4)
C2	−0.0189 (2)	0.2764 (2)	0.93891 (16)	0.0236 (4)
H2A	−0.1265	0.2227	0.9683	0.028*
H2B	−0.0468	0.3982	0.9496	0.028*
C3	0.0277 (3)	0.0817 (2)	0.76392 (18)	0.0262 (4)
H3A	−0.0235	0.0016	0.8182	0.031*
C4	0.0928 (3)	0.0397 (2)	0.64190 (19)	0.0305 (4)
H4A	0.0861	−0.0691	0.6131	0.037*
C5	0.1687 (3)	0.1600 (2)	0.56150 (18)	0.0280 (4)
H5A	0.2178	0.1303	0.4797	0.034*
C6	0.1715 (2)	0.3251 (2)	0.60302 (17)	0.0218 (4)
C7	0.1054 (2)	0.3596 (2)	0.72797 (17)	0.0219 (4)
H7A	0.1075	0.4681	0.7590	0.026*
C8	0.2383 (2)	0.4612 (2)	0.51779 (16)	0.0217 (4)
C9	0.2396 (2)	0.4480 (2)	0.38854 (17)	0.0243 (4)
H9A	0.1995	0.3532	0.3564	0.029*
C10	0.3003 (2)	0.5750 (2)	0.30783 (17)	0.0237 (4)
H10A	0.3012	0.5640	0.2219	0.028*
C11	0.3597 (2)	0.7182 (2)	0.35321 (16)	0.0221 (4)
C12	0.3616 (2)	0.7305 (2)	0.48192 (17)	0.0235 (4)
H12A	0.4038	0.8246	0.5135	0.028*
C13	0.3014 (2)	0.6043 (2)	0.56340 (16)	0.0239 (4)
H13A	0.3028	0.6148	0.6491	0.029*
C14	0.4175 (2)	0.8612 (2)	0.26645 (17)	0.0225 (4)
O1	0.23496 (18)	0.08802 (17)	0.97274 (13)	0.0280 (3)
O2	0.1218 (2)	0.2815 (2)	1.12000 (14)	0.0381 (4)
O3	0.4574 (2)	0.99102 (19)	0.31444 (13)	0.0371 (4)
O4	0.41823 (18)	0.83772 (17)	0.14971 (12)	0.0268 (3)
O5	0.5063 (2)	−0.20597 (18)	0.87341 (14)	0.0309 (3)
H5C	0.629 (4)	−0.250 (4)	0.867 (3)	0.046*
H5B	0.504 (4)	−0.150 (4)	0.806 (3)	0.046*
O6	0.3383 (3)	0.4835 (3)	−0.0904 (2)	0.0637 (6)
H6A	0.437 (4)	0.402 (3)	−0.100 (4)	0.096*
H6B	0.399 (5)	0.578 (3)	−0.108 (4)	0.096*
N1	0.03825 (19)	0.23849 (19)	0.80482 (14)	0.0213 (3)

	U11	U22	U33	U12	U13	U23
Co1	0.02626 (19)	0.01584 (18)	0.01403 (18)	−0.00255 (12)	−0.00149 (12)	0.00310 (12)
C1	0.0299 (9)	0.0220 (9)	0.0202 (9)	−0.0061 (7)	−0.0021 (7)	0.0069 (7)
C2	0.0257 (8)	0.0247 (9)	0.0185 (8)	−0.0008 (7)	0.0008 (7)	0.0034 (7)
C3	0.0321 (9)	0.0213 (9)	0.0253 (9)	−0.0061 (7)	−0.0028 (7)	0.0064 (7)
C4	0.0403 (11)	0.0208 (9)	0.0299 (10)	−0.0037 (8)	−0.0029 (8)	0.0005 (8)
C5	0.0342 (10)	0.0267 (9)	0.0212 (9)	−0.0012 (8)	0.0002 (7)	0.0008 (7)
C6	0.0225 (8)	0.0227 (9)	0.0196 (8)	−0.0007 (7)	−0.0023 (6)	0.0046 (7)
C7	0.0252 (8)	0.0193 (8)	0.0212 (9)	−0.0030 (7)	−0.0037 (7)	0.0048 (7)
C8	0.0217 (8)	0.0227 (9)	0.0189 (9)	0.0004 (6)	−0.0003 (6)	0.0056 (7)
C9	0.0276 (9)	0.0244 (9)	0.0211 (9)	−0.0038 (7)	−0.0032 (7)	0.0028 (7)
C10	0.0255 (8)	0.0283 (9)	0.0164 (8)	−0.0003 (7)	−0.0022 (6)	0.0049 (7)
C11	0.0212 (8)	0.0241 (9)	0.0191 (9)	0.0012 (7)	0.0003 (6)	0.0066 (7)
C12	0.0277 (9)	0.0220 (9)	0.0202 (9)	−0.0018 (7)	−0.0021 (7)	0.0025 (7)
C13	0.0292 (9)	0.0256 (9)	0.0156 (8)	−0.0011 (7)	−0.0011 (7)	0.0028 (7)
C14	0.0250 (8)	0.0226 (9)	0.0183 (8)	0.0007 (7)	−0.0003 (6)	0.0043 (7)
O1	0.0301 (7)	0.0252 (7)	0.0285 (7)	0.0012 (5)	−0.0071 (5)	0.0014 (5)
O2	0.0499 (9)	0.0381 (8)	0.0265 (7)	0.0040 (7)	−0.0121 (6)	−0.0041 (6)
O3	0.0628 (10)	0.0288 (7)	0.0219 (7)	−0.0151 (7)	−0.0066 (7)	0.0050 (6)
O4	0.0387 (7)	0.0241 (6)	0.0173 (6)	−0.0066 (5)	−0.0011 (5)	0.0055 (5)
O5	0.0476 (9)	0.0226 (7)	0.0229 (7)	−0.0053 (6)	−0.0060 (6)	0.0021 (5)
O6	0.0462 (10)	0.0515 (11)	0.0891 (16)	−0.0104 (9)	0.0100 (10)	−0.0085 (11)
N1	0.0232 (7)	0.0222 (7)	0.0179 (7)	−0.0008 (6)	−0.0031 (6)	0.0050 (6)

Co1—O4i	2.1031 (12)	C7—N1	1.346 (2)
Co1—O4ii	2.1031 (12)	C7—H7A	0.9300
Co1—O1	2.1184 (13)	C8—C9	1.396 (3)
Co1—O1iii	2.1184 (13)	C8—C13	1.400 (3)
Co1—O5iii	2.1392 (14)	C9—C10	1.387 (3)
Co1—O5	2.1392 (14)	C9—H9A	0.9300
C1—O2	1.236 (2)	C10—C11	1.387 (3)
C1—O1	1.263 (2)	C10—H10A	0.9300
C1—C2	1.533 (3)	C11—C12	1.394 (2)
C2—N1	1.474 (2)	C11—C14	1.512 (2)
C2—H2A	0.9700	C12—C13	1.385 (3)
C2—H2B	0.9700	C12—H12A	0.9300
C3—N1	1.340 (2)	C13—H13A	0.9300
C3—C4	1.370 (3)	C14—O3	1.244 (2)
C3—H3A	0.9300	C14—O4	1.274 (2)
C4—C5	1.387 (3)	O4—Co1iv	2.1031 (12)
C4—H4A	0.9300	O5—H5C	0.95 (3)
C5—C6	1.393 (3)	O5—H5B	0.85 (3)
C5—H5A	0.9300	O6—H6A	0.927 (18)
C6—C7	1.389 (3)	O6—H6B	0.924 (18)
C6—C8	1.483 (2)
O4i—Co1—O4ii	180.0	C5—C6—C8	122.02 (17)
O4i—Co1—O1	86.13 (5)	N1—C7—C6	120.95 (16)
O4ii—Co1—O1	93.87 (5)	N1—C7—H7A	119.5
O4i—Co1—O1iii	93.87 (5)	C6—C7—H7A	119.5
O4ii—Co1—O1iii	86.13 (5)	C9—C8—C13	118.49 (16)
O1—Co1—O1iii	180.000 (1)	C9—C8—C6	119.86 (16)
O4i—Co1—O5iii	88.97 (5)	C13—C8—C6	121.65 (16)
O4ii—Co1—O5iii	91.03 (5)	C10—C9—C8	120.49 (17)
O1—Co1—O5iii	88.79 (6)	C10—C9—H9A	119.8
O1iii—Co1—O5iii	91.21 (6)	C8—C9—H9A	119.8
O4i—Co1—O5	91.03 (5)	C11—C10—C9	121.02 (16)
O4ii—Co1—O5	88.97 (5)	C11—C10—H10A	119.5
O1—Co1—O5	91.21 (6)	C9—C10—H10A	119.5
O1iii—Co1—O5	88.79 (6)	C10—C11—C12	118.66 (16)
O5iii—Co1—O5	180.0	C10—C11—C14	121.32 (16)
O2—C1—O1	127.55 (18)	C12—C11—C14	120.01 (17)
O2—C1—C2	116.33 (17)	C13—C12—C11	120.78 (17)
O1—C1—C2	115.98 (16)	C13—C12—H12A	119.6
N1—C2—C1	111.06 (14)	C11—C12—H12A	119.6
N1—C2—H2A	109.4	C12—C13—C8	120.54 (16)
C1—C2—H2A	109.4	C12—C13—H13A	119.7
N1—C2—H2B	109.4	C8—C13—H13A	119.7
C1—C2—H2B	109.4	O3—C14—O4	125.88 (17)
H2A—C2—H2B	108.0	O3—C14—C11	117.89 (16)
N1—C3—C4	119.77 (17)	O4—C14—C11	116.22 (16)
N1—C3—H3A	120.1	C1—O1—Co1	132.41 (12)
C4—C3—H3A	120.1	C14—O4—Co1iv	127.67 (12)
C3—C4—C5	119.77 (18)	Co1—O5—H5C	100.6 (17)
C3—C4—H4A	120.1	Co1—O5—H5B	99.2 (19)
C5—C4—H4A	120.1	H5C—O5—H5B	102 (2)
C4—C5—C6	120.13 (18)	H6A—O6—H6B	98 (2)
C4—C5—H5A	119.9	C3—N1—C7	121.83 (16)
C6—C5—H5A	119.9	C3—N1—C2	118.73 (15)
C7—C6—C5	117.43 (16)	C7—N1—C2	119.39 (15)
C7—C6—C8	120.53 (16)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5C···O2iii	0.95 (3)	1.91 (3)	2.835 (2)	164 (3)
O5—H5B···O3i	0.85 (3)	1.80 (3)	2.617 (2)	162 (3)
O6—H6A···O4v	0.93 (2)	2.13 (2)	3.003 (2)	156 (3)
O6—H6B···O5iv	0.92 (2)	1.96 (2)	2.880 (2)	173 (4)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H5C⋯O2i	0.95 (3)	1.91 (3)	2.835 (2)	164 (3)
O5—H5B⋯O3ii	0.85 (3)	1.80 (3)	2.617 (2)	162 (3)
O6—H6A⋯O4iii	0.93 (2)	2.13 (2)	3.003 (2)	156 (3)
O6—H6B⋯O5iv	0.92 (2)	1.96 (2)	2.880 (2)	173 (4)

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