Diaqua-bis-[1,2-bis-(pyridin-4-yl)ethene]-bis-[2-(4-carboxy-phen-yl)acetato]-cobalt(II).

The asymmetric unit of the title compound, [Co(C(9)H(7)O(4))(2)(C(12)H(10)N(2))(2)(H(2)O)(2)], consists of one Co(2+) ion, one mono-deprotonated 2-(4-carboxyl-atophen-yl)acetate carboxylic acid, one 1,2-bis-(pyridin-4-yl)ethane mol-ecule and one water mol-ecule. The Co(II) atom is situated on a crystallographic center of inversion and is octa-hedrally coordinated by two O atoms from two anions, two N atoms of two 1,2-bis-(pyridin-4-yl)ethane mol-ecules and two O atoms from two water mol-ecules. A three-dimensional network is established by inter-molecular O-H⋯O and O-H⋯N hydrogen bonds.

Related literature

For general background to the design of metal-organic supra­molecular solids with potential functionality, see: Moulton & Zaworotko (2001 ▶); Janiak (2003 ▶). For weak non-covalent inter­actions in supra­molecular solids, see: Hosseini (2005 ▶); Nishio (2004 ▶). For metal-organic supra­molecular frameworks based on organic connectors containing pyridyl and/or carboxyl­ate groups, see: Brammer (2004 ▶).

Experimental

Crystal data

[Co(C9H7O4)2(C12H10N2)2(H2O)2]

M = 817.69

Monoclinic,

a = 21.349 (5) Å

b = 5.6522 (12) Å

c = 15.659 (4) Å

β = 98.999 (4)°

V = 1866.3 (7) Å3

Z = 2

Mo Kα radiation

μ = 0.53 mm−1

T = 293 K

0.40 × 0.30 × 0.10 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2000 ▶) T min = 0.850, T max = 0.874

9499 measured reflections

3635 independent reflections

2640 reflections with I > 2σ(I)

R int = 0.041

Refinement

R[F 2 > 2σ(F 2)] = 0.055

wR(F 2) = 0.105

S = 1.06

3635 reflections

268 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.71 e Å−3

Δρmin = −0.36 e Å−3

Data collection: SMART (Bruker, 2000 ▶); cell refinement: SAINT (Bruker, 2000 ▶); 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: SHELXTL.

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536811024755/im2300sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811024755/im2300Isup2.hkl

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

[Co(C9H7O4)2(C12H10N2)2(H2O)2]	F(000) = 850
Mr = 817.69	Dx = 1.455 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 870 reflections
a = 21.349 (5) Å	θ = 2.6–22.1°
b = 5.6522 (12) Å	µ = 0.53 mm−1
c = 15.659 (4) Å	T = 293 K
β = 98.999 (4)°	Plate, red
V = 1866.3 (7) Å3	0.40 × 0.30 × 0.10 mm
Z = 2

Bruker SMART CCD area-detector diffractometer	3635 independent reflections
Radiation source: fine-focus sealed tube	2640 reflections with I > 2σ(I)
graphite	Rint = 0.041
φ and ω scans	θmax = 26.0°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −26→23
Tmin = 0.850, Tmax = 0.874	k = −6→6
9499 measured reflections	l = −19→17

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)] = 0.055	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.105	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ2(Fo2) + (0.040P)2 + 0.440P] where P = (Fo2 + 2Fc2)/3
3635 reflections	(Δ/σ)max < 0.001
268 parameters	Δρmax = 0.71 e Å−3
0 restraints	Δρmin = −0.36 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	0.13939 (13)	0.6024 (5)	0.07330 (17)	0.0285 (6)
H1	0.1308	0.7388	0.0404	0.034*
C2	0.21300 (13)	0.3771 (6)	0.16945 (19)	0.0324 (7)
C3	0.16536 (14)	0.2132 (6)	0.1675 (2)	0.0418 (8)
H3A	0.1727	0.0750	0.1997	0.050*
C4	0.19847 (13)	0.5792 (5)	0.11978 (18)	0.0305 (7)
H4	0.2287	0.6969	0.1183	0.037*
C5	0.10794 (14)	0.2501 (5)	0.11927 (19)	0.0360 (7)
H5A	0.0771	0.1338	0.1194	0.043*
C6	0.27478 (13)	0.3325 (6)	0.2271 (2)	0.0446 (8)
H6	0.2805	0.2017	0.2635	0.053*
C7	0.32607 (15)	0.5046 (7)	0.2236 (2)	0.0542 (9)
H7	0.3213	0.6348	0.1868	0.065*
C8	0.38736 (14)	0.4545 (6)	0.2844 (2)	0.0435 (8)
C9	0.43624 (15)	0.6125 (7)	0.2885 (2)	0.0480 (9)
H9	0.4317	0.7491	0.2549	0.058*
C10	0.49294 (15)	0.5670 (6)	0.3433 (2)	0.0418 (8)
H10	0.5263	0.6730	0.3439	0.050*
C11	0.45391 (15)	0.2330 (6)	0.3909 (2)	0.0467 (9)
H11	0.4588	0.1017	0.4271	0.056*
C12	0.39688 (15)	0.2605 (6)	0.3370 (2)	0.0476 (9)
H12	0.3651	0.1477	0.3363	0.057*
C25	0.09958 (12)	0.8462 (5)	−0.19283 (18)	0.0311 (6)
H25A	0.1055	0.7968	−0.2504	0.037*
H25B	0.0775	0.9968	−0.1978	0.037*
C26	0.16362 (13)	0.8760 (5)	−0.13681 (18)	0.0290 (6)
C27	0.17905 (14)	1.0732 (5)	−0.0867 (2)	0.0333 (7)
H27	0.1497	1.1953	−0.0881	0.040*
C28	0.23634 (15)	1.0942 (6)	−0.0351 (2)	0.0422 (8)
H28	0.2446	1.2272	−0.0002	0.051*
C29	0.28176 (14)	0.9246 (6)	−0.0335 (2)	0.0387 (7)
C30	0.26777 (14)	0.7226 (6)	−0.0820 (2)	0.0447 (8)
H30	0.2978	0.6031	−0.0811	0.054*
C31	0.20875 (14)	0.6992 (6)	−0.1321 (2)	0.0408 (8)
H31	0.1992	0.5607	−0.1635	0.049*
C32	0.34424 (16)	0.9532 (6)	0.0221 (2)	0.0494 (9)
C50	0.05974 (12)	0.6632 (5)	−0.15437 (17)	0.0237 (6)
Co1	0.0000	0.5000	0.0000	0.02453 (15)
H5C	−0.0226 (18)	0.907 (7)	0.078 (3)	0.057 (13)*
H5D	−0.0072 (15)	0.719 (6)	0.134 (2)	0.049 (10)*
N1	0.09278 (10)	0.4435 (4)	0.07147 (14)	0.0278 (5)
N2	0.50139 (12)	0.3794 (5)	0.39444 (17)	0.0417 (6)
O1	0.03952 (8)	0.7233 (3)	−0.08597 (11)	0.0252 (4)
O2	0.05249 (10)	0.4649 (4)	−0.18973 (14)	0.0392 (5)
O3	0.38617 (10)	0.7984 (4)	0.00934 (15)	0.0448 (6)
H3	0.4191	0.8232	0.0426	0.067*
O4	0.35646 (11)	1.1161 (4)	0.07192 (15)	0.0506 (6)
O5	−0.00449 (10)	0.7965 (4)	0.07875 (14)	0.0308 (5)

	U11	U22	U33	U12	U13	U23
C1	0.0255 (14)	0.0263 (14)	0.0317 (15)	−0.0001 (11)	−0.0015 (11)	0.0051 (12)
C2	0.0228 (15)	0.0414 (18)	0.0314 (15)	0.0045 (12)	−0.0004 (12)	−0.0013 (13)
C3	0.0411 (17)	0.0279 (17)	0.052 (2)	−0.0034 (14)	−0.0078 (14)	0.0124 (15)
C4	0.0254 (14)	0.0280 (16)	0.0360 (16)	−0.0053 (11)	−0.0017 (12)	0.0017 (12)
C5	0.0329 (15)	0.0323 (17)	0.0372 (17)	−0.0017 (13)	−0.0112 (12)	0.0083 (13)
C6	0.0238 (16)	0.050 (2)	0.056 (2)	0.0032 (14)	−0.0049 (14)	0.0141 (17)
C7	0.0407 (18)	0.056 (2)	0.061 (2)	−0.0067 (18)	−0.0091 (15)	0.023 (2)
C8	0.0303 (16)	0.043 (2)	0.055 (2)	−0.0009 (14)	−0.0020 (13)	0.0019 (15)
C9	0.0383 (19)	0.050 (2)	0.053 (2)	−0.0036 (15)	−0.0021 (15)	0.0131 (17)
C10	0.0357 (17)	0.042 (2)	0.0446 (19)	−0.0083 (14)	−0.0035 (14)	−0.0042 (14)
C11	0.0469 (19)	0.0385 (19)	0.0453 (19)	−0.0024 (15)	−0.0222 (15)	0.0135 (15)
C12	0.0373 (18)	0.051 (2)	0.048 (2)	−0.0097 (16)	−0.0121 (15)	0.0094 (17)
C25	0.0254 (14)	0.0341 (17)	0.0340 (15)	−0.0005 (12)	0.0056 (12)	0.0059 (13)
C26	0.0241 (14)	0.0337 (16)	0.0301 (15)	−0.0018 (12)	0.0069 (11)	−0.0003 (12)
C27	0.0326 (16)	0.0210 (16)	0.0469 (18)	0.0048 (11)	0.0086 (13)	0.0006 (12)
C28	0.0408 (19)	0.0344 (18)	0.054 (2)	−0.0039 (14)	0.0135 (15)	−0.0099 (15)
C29	0.0296 (15)	0.044 (2)	0.0424 (17)	−0.0057 (13)	0.0056 (13)	−0.0033 (14)
C30	0.0256 (15)	0.052 (2)	0.054 (2)	0.0122 (15)	−0.0021 (13)	−0.0096 (17)
C31	0.0404 (17)	0.0326 (17)	0.0480 (19)	0.0022 (14)	0.0024 (14)	−0.0182 (14)
C32	0.0381 (18)	0.053 (2)	0.054 (2)	−0.0008 (16)	−0.0024 (15)	−0.0161 (18)
C50	0.0207 (12)	0.0236 (15)	0.0258 (13)	0.0028 (11)	0.0003 (10)	0.0029 (11)
Co1	0.0269 (3)	0.0223 (3)	0.0237 (3)	0.0004 (2)	0.00182 (19)	0.0014 (2)
N1	0.0252 (12)	0.0271 (13)	0.0307 (12)	0.0007 (9)	0.0033 (9)	0.0002 (9)
N2	0.0315 (14)	0.0433 (16)	0.0461 (16)	0.0071 (12)	−0.0069 (12)	−0.0035 (13)
O1	0.0242 (9)	0.0268 (10)	0.0264 (10)	−0.0013 (8)	0.0093 (8)	0.0018 (8)
O2	0.0491 (13)	0.0258 (12)	0.0478 (13)	−0.0078 (10)	0.0238 (10)	−0.0055 (9)
O3	0.0347 (12)	0.0444 (14)	0.0466 (13)	0.0077 (11)	−0.0200 (10)	−0.0051 (11)
O4	0.0511 (15)	0.0463 (14)	0.0473 (14)	0.0075 (11)	−0.0141 (11)	−0.0127 (12)
O5	0.0390 (11)	0.0199 (11)	0.0365 (12)	0.0029 (9)	0.0150 (9)	0.0008 (9)

C1—N1	1.338 (3)	C25—H25A	0.9700
C1—C4	1.360 (4)	C25—H25B	0.9700
C1—H1	0.9300	C26—C27	1.373 (4)
C2—C3	1.373 (4)	C26—C31	1.382 (4)
C2—C4	1.389 (4)	C27—C28	1.362 (4)
C2—C6	1.498 (4)	C27—H27	0.9300
C3—C5	1.352 (4)	C28—C29	1.361 (4)
C3—H3A	0.9300	C28—H28	0.9300
C4—H4	0.9300	C29—C30	1.378 (5)
C5—N1	1.335 (4)	C29—C32	1.483 (4)
C5—H5A	0.9300	C30—C31	1.383 (4)
C6—C7	1.472 (5)	C30—H30	0.9300
C6—H6	0.9300	C31—H31	0.9300
C7—C8	1.520 (4)	C32—O4	1.209 (4)
C7—H7	0.9300	C32—O3	1.290 (4)
C8—C12	1.367 (5)	C50—O2	1.249 (3)
C8—C9	1.367 (5)	C50—O1	1.262 (3)
C9—C10	1.394 (4)	Co1—O5	2.092 (2)
C9—H9	0.9300	Co1—O5i	2.092 (2)
C10—N2	1.324 (4)	Co1—O1i	2.1149 (17)
C10—H10	0.9300	Co1—O1	2.1149 (17)
C11—N2	1.303 (4)	Co1—N1i	2.141 (2)
C11—C12	1.378 (4)	Co1—N1	2.141 (2)
C11—H11	0.9300	O3—H3	0.8200
C12—H12	0.9300	O5—H5C	0.73 (4)
C25—C26	1.514 (4)	O5—H5D	0.98 (4)
C25—C50	1.522 (4)
N1—C1—C4	124.8 (3)	C28—C27—C26	121.5 (3)
N1—C1—H1	117.6	C28—C27—H27	119.2
C4—C1—H1	117.6	C26—C27—H27	119.2
C3—C2—C4	116.3 (3)	C29—C28—C27	121.4 (3)
C3—C2—C6	118.6 (3)	C29—C28—H28	119.3
C4—C2—C6	125.0 (3)	C27—C28—H28	119.3
C5—C3—C2	120.8 (3)	C28—C29—C30	118.7 (3)
C5—C3—H3A	119.6	C28—C29—C32	120.5 (3)
C2—C3—H3A	119.6	C30—C29—C32	120.8 (3)
C1—C4—C2	119.1 (3)	C29—C30—C31	119.5 (3)
C1—C4—H4	120.5	C29—C30—H30	120.3
C2—C4—H4	120.5	C31—C30—H30	120.3
N1—C5—C3	124.0 (3)	C26—C31—C30	121.8 (3)
N1—C5—H5A	118.0	C26—C31—H31	119.1
C3—C5—H5A	118.0	C30—C31—H31	119.1
C7—C6—C2	117.1 (3)	O4—C32—O3	122.1 (3)
C7—C6—H6	121.4	O4—C32—C29	123.0 (3)
C2—C6—H6	121.4	O3—C32—C29	114.7 (3)
C6—C7—C8	115.2 (3)	O2—C50—O1	125.6 (2)
C6—C7—H7	122.4	O2—C50—C25	118.2 (2)
C8—C7—H7	122.4	O1—C50—C25	116.1 (2)
C12—C8—C9	117.1 (3)	O5—Co1—O5i	180.00 (10)
C12—C8—C7	124.0 (3)	O5—Co1—O1i	92.48 (8)
C9—C8—C7	118.9 (3)	O5i—Co1—O1i	87.52 (8)
C8—C9—C10	119.4 (3)	O5—Co1—O1	87.52 (8)
C8—C9—H9	120.3	O5i—Co1—O1	92.48 (8)
C10—C9—H9	120.3	O1i—Co1—O1	180.00 (7)
N2—C10—C9	122.9 (3)	O5—Co1—N1i	93.70 (9)
N2—C10—H10	118.5	O5i—Co1—N1i	86.30 (9)
C9—C10—H10	118.5	O1i—Co1—N1i	89.61 (8)
N2—C11—C12	124.1 (3)	O1—Co1—N1i	90.39 (8)
N2—C11—H11	117.9	O5—Co1—N1	86.30 (9)
C12—C11—H11	117.9	O5i—Co1—N1	93.70 (9)
C8—C12—C11	119.6 (3)	O1i—Co1—N1	90.39 (8)
C8—C12—H12	120.2	O1—Co1—N1	89.61 (8)
C11—C12—H12	120.2	N1i—Co1—N1	180.00 (13)
C26—C25—C50	110.9 (2)	C5—N1—C1	115.0 (2)
C26—C25—H25A	109.5	C5—N1—Co1	122.57 (19)
C50—C25—H25A	109.5	C1—N1—Co1	122.36 (19)
C26—C25—H25B	109.5	C11—N2—C10	116.8 (3)
C50—C25—H25B	109.5	C50—O1—Co1	127.08 (17)
H25A—C25—H25B	108.1	C32—O3—H3	109.5
C27—C26—C31	117.0 (3)	Co1—O5—H5C	138 (3)
C27—C26—C25	122.4 (3)	Co1—O5—H5D	100 (2)
C31—C26—C25	120.6 (3)	H5C—O5—H5D	107 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5C···O1ii	0.73 (4)	2.13 (4)	2.822 (3)	158 (4)
O5—H5D···O2i	0.98 (4)	1.74 (4)	2.610 (3)	145 (3)
O3—H3···N2iii	0.82	1.85	2.667 (3)	173.

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H5C⋯O1i	0.73 (4)	2.13 (4)	2.822 (3)	158 (4)
O5—H5D⋯O2ii	0.98 (4)	1.74 (4)	2.610 (3)	145 (3)
O3—H3⋯N2iii	0.82	1.85	2.667 (3)	173

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