Poly[[diaqua­cobalt(II)]-μ-2,5-dicarboxybenzene-1,4-di­carboxyl­ato-μ-di-4-pyridylethene]

In the polymeric title complex, [Co(TBC)(BPE)(H₂O)₂]_n [TBC is the 2,5-dicarboxy­benzene-1,4-di­carboxyl­ate dianion (C₁₀H₄O₈) and BPE is 1,2-bis­(4-pyridyl)ethene (C₁₂H₁₀N₂)], the Co^II ion, located on an inversion centre, assumes a distorted octa­hedral coordination geometry. The TBC and BPE ligands are located across individual inversion centres and bridge neighbouring Co^II ions to form two-dimensional polymeric sheets.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.032
• wR factor = 0.079
• Data-to-parameter ratio = 10.6

checkCIF/PLATON results

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Alert level C
PLAT411_ALERT_2_C Short Inter H...H Contact  H4     ..  H10     ..       2.14 Ang.

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXTL (Bruker, 2002).

Poly[[diaquacobalt(II)]-µ-2,4-dicarboxybenzene-1,4-dicarboxylato- µ-di-4-pyridylethene]

Crystal data

[Co(C10H4O8)(C12H10N2)(H2O)2]	Z = 1
Mr = 529.31	F(000) = 271
Triclinic, P1	Dx = 1.777 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 6.8680 (7) Å	Cell parameters from 1731 reflections
b = 8.5558 (8) Å	θ = 2.3–25.1°
c = 8.9769 (9) Å	µ = 0.94 mm^−1
α = 102.552 (2)°	T = 298 K
β = 93.594 (2)°	Prism, pink
γ = 104.500 (2)°	0.24 × 0.16 × 0.07 mm
V = 494.64 (8) Å^3

Data collection

Bruker APEX area-detector diffractometer	1731 independent reflections
Radiation source: fine-focus sealed tube	1657 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.012
φ and ω scans	θmax = 25.1°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −7→8
Tmin = 0.84, Tmax = 0.94	k = −10→10
2614 measured reflections	l = −10→10

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.032	H-atom parameters constrained
wR(F^2) = 0.079	w = 1/[σ^2(Fo^2) + (0.0386P)^2 + 0.4596P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max < 0.001
1731 reflections	Δρmax = 0.35 e Å^−3
163 parameters	Δρmin = −0.34 e Å^−3
0 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.048 (4)

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
Co1	0.5000	0.5000	0.0000	0.01846 (17)
O3	0.9174 (3)	1.0865 (2)	0.12274 (17)	0.0267 (4)
H3	0.9413	1.1426	0.0593	0.040*
O4	1.0820 (3)	1.3253 (2)	0.28830 (19)	0.0338 (4)
O2	1.0271 (3)	0.7692 (2)	0.10442 (18)	0.0255 (4)
O1	0.7040 (2)	0.71426 (18)	0.15314 (17)	0.0240 (4)
O5	0.2720 (2)	0.5612 (2)	0.12777 (19)	0.0282 (4)
H5B	0.2167	0.6180	0.0863	0.042*
H5A	0.2136	0.4814	0.1599	0.042*
N1	0.4677 (3)	0.6503 (2)	−0.1578 (2)	0.0220 (4)
C1	0.8885 (3)	0.7882 (3)	0.1859 (2)	0.0187 (5)
C5	1.0028 (3)	1.1768 (3)	0.2595 (2)	0.0203 (5)
C2	0.9490 (3)	0.9044 (3)	0.3459 (2)	0.0183 (4)
C8	0.4693 (3)	0.8309 (3)	−0.3860 (3)	0.0223 (5)
C3	0.9956 (3)	1.0785 (3)	0.3793 (2)	0.0182 (5)
C11	0.4744 (4)	0.9182 (3)	−0.5098 (3)	0.0246 (5)
H11	0.4389	0.8536	−0.6101	0.030*
C4	1.0440 (3)	1.1695 (3)	0.5313 (2)	0.0199 (5)
H4	1.0729	1.2848	0.5517	0.024*
C7	0.5437 (4)	0.9093 (3)	−0.2329 (3)	0.0247 (5)
H7	0.5965	1.0243	−0.2038	0.030*
C9	0.3925 (4)	0.6594 (3)	−0.4198 (3)	0.0312 (6)
H9	0.3377	0.6009	−0.5197	0.037*
C6	0.5393 (4)	0.8171 (3)	−0.1244 (3)	0.0249 (5)
H6	0.5884	0.8730	−0.0228	0.030*
C10	0.3975 (4)	0.5760 (3)	−0.3053 (3)	0.0314 (6)
H10	0.3490	0.4607	−0.3321	0.038*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0226 (3)	0.0164 (2)	0.0161 (2)	0.00302 (17)	0.00100 (16)	0.00626 (16)
O3	0.0390 (10)	0.0244 (8)	0.0150 (8)	0.0028 (7)	0.0000 (7)	0.0088 (7)
O4	0.0537 (12)	0.0203 (9)	0.0238 (9)	0.0003 (8)	0.0038 (8)	0.0092 (7)
O2	0.0322 (9)	0.0278 (9)	0.0208 (8)	0.0113 (7)	0.0079 (7)	0.0097 (7)
O1	0.0269 (9)	0.0201 (8)	0.0201 (8)	−0.0009 (7)	−0.0021 (7)	0.0045 (6)
O5	0.0310 (9)	0.0245 (9)	0.0345 (10)	0.0085 (7)	0.0103 (7)	0.0154 (7)
N1	0.0242 (10)	0.0206 (10)	0.0214 (9)	0.0030 (8)	0.0015 (8)	0.0093 (8)
C1	0.0260 (12)	0.0161 (10)	0.0154 (10)	0.0045 (9)	0.0000 (9)	0.0088 (8)
C5	0.0219 (11)	0.0233 (12)	0.0180 (11)	0.0075 (9)	0.0052 (9)	0.0070 (9)
C2	0.0150 (11)	0.0209 (11)	0.0176 (10)	0.0013 (8)	0.0021 (8)	0.0062 (9)
C8	0.0222 (12)	0.0235 (12)	0.0236 (11)	0.0064 (9)	0.0033 (9)	0.0104 (9)
C3	0.0171 (11)	0.0204 (11)	0.0165 (10)	0.0023 (9)	0.0018 (8)	0.0066 (9)
C11	0.0274 (13)	0.0277 (12)	0.0200 (11)	0.0059 (10)	0.0026 (9)	0.0103 (10)
C4	0.0222 (11)	0.0172 (10)	0.0187 (11)	0.0016 (9)	0.0018 (9)	0.0057 (9)
C7	0.0316 (13)	0.0175 (11)	0.0249 (12)	0.0043 (10)	0.0007 (10)	0.0083 (9)
C9	0.0422 (15)	0.0254 (13)	0.0206 (12)	0.0009 (11)	−0.0056 (10)	0.0064 (10)
C6	0.0332 (13)	0.0201 (11)	0.0209 (11)	0.0074 (10)	0.0003 (10)	0.0046 (9)
C10	0.0412 (15)	0.0202 (12)	0.0267 (13)	−0.0039 (10)	−0.0051 (11)	0.0099 (10)

Geometric parameters (Å, º)

Co1—O1	2.1426 (15)	C2—C4^ii	1.389 (3)
Co1—O1^i	2.1426 (15)	C2—C3	1.402 (3)
Co1—O5	2.1019 (16)	C8—C9	1.386 (3)
Co1—O5^i	2.1019 (16)	C8—C7	1.393 (3)
Co1—N1^i	2.1455 (18)	C8—C11	1.466 (3)
Co1—N1	2.1455 (18)	C3—C4	1.390 (3)
O3—C5	1.311 (3)	C11—C11^iii	1.323 (5)
O3—H3	0.8200	C11—H11	0.9300
O4—C5	1.212 (3)	C4—C2^ii	1.389 (3)
O2—C1	1.257 (3)	C4—H4	0.9300
O1—C1	1.250 (3)	C7—C6	1.378 (3)
O5—H5B	0.8200	C7—H7	0.9300
O5—H5A	0.8200	C9—C10	1.376 (3)
N1—C10	1.338 (3)	C9—H9	0.9300
N1—C6	1.346 (3)	C6—H6	0.9300
C1—C2	1.523 (3)	C10—H10	0.9300
C5—C3	1.498 (3)
O5^i—Co1—O5	180.0	O3—C5—C3	113.45 (18)
O5^i—Co1—O1	93.80 (6)	C4^ii—C2—C3	117.6 (2)
O5—Co1—O1	86.20 (6)	C4^ii—C2—C1	116.84 (19)
O5^i—Co1—O1^i	86.20 (6)	C3—C2—C1	125.56 (19)
O5—Co1—O1^i	93.80 (6)	C9—C8—C7	116.4 (2)
O1—Co1—O1^i	180.0	C9—C8—C11	119.7 (2)
O5^i—Co1—N1^i	94.48 (7)	C7—C8—C11	123.9 (2)
O5—Co1—N1^i	85.52 (7)	C4—C3—C2	119.6 (2)
O1—Co1—N1^i	90.92 (6)	C4—C3—C5	116.36 (19)
O1^i—Co1—N1^i	89.08 (6)	C2—C3—C5	124.00 (19)
O5^i—Co1—N1	85.52 (7)	C11^iii—C11—C8	125.2 (3)
O5—Co1—N1	94.48 (7)	C11^iii—C11—H11	117.4
O1—Co1—N1	89.08 (6)	C8—C11—H11	117.4
O1^i—Co1—N1	90.92 (6)	C2^ii—C4—C3	122.8 (2)
N1^i—Co1—N1	180.00 (7)	C2^ii—C4—H4	118.6
C5—O3—H3	109.5	C3—C4—H4	118.6
C1—O1—Co1	141.44 (15)	C6—C7—C8	120.2 (2)
Co1—O5—H5B	109.5	C6—C7—H7	119.9
Co1—O5—H5A	109.7	C8—C7—H7	119.9
H5B—O5—H5A	125.6	C10—C9—C8	119.9 (2)
C10—N1—C6	115.94 (19)	C10—C9—H9	120.1
C10—N1—Co1	119.16 (15)	C8—C9—H9	120.1
C6—N1—Co1	124.26 (15)	N1—C6—C7	123.4 (2)
O1—C1—O2	126.8 (2)	N1—C6—H6	118.3
O1—C1—C2	115.28 (19)	C7—C6—H6	118.3
O2—C1—C2	117.84 (19)	N1—C10—C9	124.2 (2)
O4—C5—O3	124.2 (2)	N1—C10—H10	117.9
O4—C5—C3	122.4 (2)	C9—C10—H10	117.9
O5^i—Co1—O1—C1	−6.6 (2)	C4^ii—C2—C3—C5	177.47 (19)
O5—Co1—O1—C1	173.4 (2)	C1—C2—C3—C5	−3.3 (3)
N1^i—Co1—O1—C1	87.9 (2)	O4—C5—C3—C4	13.6 (3)
N1—Co1—O1—C1	−92.1 (2)	O3—C5—C3—C4	−167.0 (2)
O5^i—Co1—N1—C10	66.88 (19)	O4—C5—C3—C2	−164.7 (2)
O5—Co1—N1—C10	−113.12 (19)	O3—C5—C3—C2	14.8 (3)
O1—Co1—N1—C10	160.77 (19)	C9—C8—C11—C11^iii	173.2 (3)
O1^i—Co1—N1—C10	−19.23 (19)	C7—C8—C11—C11^iii	−8.9 (5)
O5^i—Co1—N1—C6	−103.51 (19)	C2—C3—C4—C2^ii	0.7 (4)
O5—Co1—N1—C6	76.49 (19)	C5—C3—C4—C2^ii	−177.6 (2)
O1—Co1—N1—C6	−9.62 (18)	C9—C8—C7—C6	0.2 (3)
O1^i—Co1—N1—C6	170.38 (18)	C11—C8—C7—C6	−177.7 (2)
Co1—O1—C1—O2	16.7 (4)	C7—C8—C9—C10	−1.6 (4)
Co1—O1—C1—C2	−159.01 (16)	C11—C8—C9—C10	176.5 (2)
O1—C1—C2—C4^ii	75.2 (3)	C10—N1—C6—C7	−0.5 (3)
O2—C1—C2—C4^ii	−100.9 (2)	Co1—N1—C6—C7	170.19 (18)
O1—C1—C2—C3	−104.0 (2)	C8—C7—C6—N1	0.8 (4)
O2—C1—C2—C3	79.9 (3)	C6—N1—C10—C9	−1.0 (4)
C4^ii—C2—C3—C4	−0.7 (3)	Co1—N1—C10—C9	−172.2 (2)
C1—C2—C3—C4	178.5 (2)	C8—C9—C10—N1	2.1 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3···O2^iv	0.82	1.79	2.605 (2)	170
O5—H5A···O4^v	0.82	2.03	2.835 (2)	166
O5—H5B···O2^vi	0.82	2.04	2.766 (2)	147

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