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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 CoII 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 CoII ions to form two-dimensional polymeric sheets.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806019957/xu2041sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806019957/xu2041Isup2.hkl
Contains datablock I

CCDC reference: 294561

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

No syntax errors found



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

Computing details top

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] top
Crystal data top
[Co(C10H4O8)(C12H10N2)(H2O)2]Z = 1
Mr = 529.31F(000) = 271
Triclinic, P1Dx = 1.777 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 6.8680 (7) ÅCell parameters from 1731 reflections
b = 8.5558 (8) Åθ = 2.3–25.1°
c = 8.9769 (9) ŵ = 0.94 mm1
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) Å3
Data collection top
Bruker APEX area-detector
diffractometer
1731 independent reflections
Radiation source: fine-focus sealed tube1657 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.012
φ and ω scansθmax = 25.1°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 78
Tmin = 0.84, Tmax = 0.94k = 1010
2614 measured reflectionsl = 1010
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.032H-atom parameters constrained
wR(F2) = 0.079 w = 1/[σ2(Fo2) + (0.0386P)2 + 0.4596P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max < 0.001
1731 reflectionsΔρmax = 0.35 e Å3
163 parametersΔρmin = 0.34 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.048 (4)
Special details top

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 (Å2) top
xyzUiso*/Ueq
Co10.50000.50000.00000.01846 (17)
O30.9174 (3)1.0865 (2)0.12274 (17)0.0267 (4)
H30.94131.14260.05930.040*
O41.0820 (3)1.3253 (2)0.28830 (19)0.0338 (4)
O21.0271 (3)0.7692 (2)0.10442 (18)0.0255 (4)
O10.7040 (2)0.71426 (18)0.15314 (17)0.0240 (4)
O50.2720 (2)0.5612 (2)0.12777 (19)0.0282 (4)
H5B0.21670.61800.08630.042*
H5A0.21360.48140.15990.042*
N10.4677 (3)0.6503 (2)0.1578 (2)0.0220 (4)
C10.8885 (3)0.7882 (3)0.1859 (2)0.0187 (5)
C51.0028 (3)1.1768 (3)0.2595 (2)0.0203 (5)
C20.9490 (3)0.9044 (3)0.3459 (2)0.0183 (4)
C80.4693 (3)0.8309 (3)0.3860 (3)0.0223 (5)
C30.9956 (3)1.0785 (3)0.3793 (2)0.0182 (5)
C110.4744 (4)0.9182 (3)0.5098 (3)0.0246 (5)
H110.43890.85360.61010.030*
C41.0440 (3)1.1695 (3)0.5313 (2)0.0199 (5)
H41.07291.28480.55170.024*
C70.5437 (4)0.9093 (3)0.2329 (3)0.0247 (5)
H70.59651.02430.20380.030*
C90.3925 (4)0.6594 (3)0.4198 (3)0.0312 (6)
H90.33770.60090.51970.037*
C60.5393 (4)0.8171 (3)0.1244 (3)0.0249 (5)
H60.58840.87300.02280.030*
C100.3975 (4)0.5760 (3)0.3053 (3)0.0314 (6)
H100.34900.46070.33210.038*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0226 (3)0.0164 (2)0.0161 (2)0.00302 (17)0.00100 (16)0.00626 (16)
O30.0390 (10)0.0244 (8)0.0150 (8)0.0028 (7)0.0000 (7)0.0088 (7)
O40.0537 (12)0.0203 (9)0.0238 (9)0.0003 (8)0.0038 (8)0.0092 (7)
O20.0322 (9)0.0278 (9)0.0208 (8)0.0113 (7)0.0079 (7)0.0097 (7)
O10.0269 (9)0.0201 (8)0.0201 (8)0.0009 (7)0.0021 (7)0.0045 (6)
O50.0310 (9)0.0245 (9)0.0345 (10)0.0085 (7)0.0103 (7)0.0154 (7)
N10.0242 (10)0.0206 (10)0.0214 (9)0.0030 (8)0.0015 (8)0.0093 (8)
C10.0260 (12)0.0161 (10)0.0154 (10)0.0045 (9)0.0000 (9)0.0088 (8)
C50.0219 (11)0.0233 (12)0.0180 (11)0.0075 (9)0.0052 (9)0.0070 (9)
C20.0150 (11)0.0209 (11)0.0176 (10)0.0013 (8)0.0021 (8)0.0062 (9)
C80.0222 (12)0.0235 (12)0.0236 (11)0.0064 (9)0.0033 (9)0.0104 (9)
C30.0171 (11)0.0204 (11)0.0165 (10)0.0023 (9)0.0018 (8)0.0066 (9)
C110.0274 (13)0.0277 (12)0.0200 (11)0.0059 (10)0.0026 (9)0.0103 (10)
C40.0222 (11)0.0172 (10)0.0187 (11)0.0016 (9)0.0018 (9)0.0057 (9)
C70.0316 (13)0.0175 (11)0.0249 (12)0.0043 (10)0.0007 (10)0.0083 (9)
C90.0422 (15)0.0254 (13)0.0206 (12)0.0009 (11)0.0056 (10)0.0064 (10)
C60.0332 (13)0.0201 (11)0.0209 (11)0.0074 (10)0.0003 (10)0.0046 (9)
C100.0412 (15)0.0202 (12)0.0267 (13)0.0039 (10)0.0051 (11)0.0099 (10)
Geometric parameters (Å, º) top
Co1—O12.1426 (15)C2—C4ii1.389 (3)
Co1—O1i2.1426 (15)C2—C31.402 (3)
Co1—O52.1019 (16)C8—C91.386 (3)
Co1—O5i2.1019 (16)C8—C71.393 (3)
Co1—N1i2.1455 (18)C8—C111.466 (3)
Co1—N12.1455 (18)C3—C41.390 (3)
O3—C51.311 (3)C11—C11iii1.323 (5)
O3—H30.8200C11—H110.9300
O4—C51.212 (3)C4—C2ii1.389 (3)
O2—C11.257 (3)C4—H40.9300
O1—C11.250 (3)C7—C61.378 (3)
O5—H5B0.8200C7—H70.9300
O5—H5A0.8200C9—C101.376 (3)
N1—C101.338 (3)C9—H90.9300
N1—C61.346 (3)C6—H60.9300
C1—C21.523 (3)C10—H100.9300
C5—C31.498 (3)
O5i—Co1—O5180.0O3—C5—C3113.45 (18)
O5i—Co1—O193.80 (6)C4ii—C2—C3117.6 (2)
O5—Co1—O186.20 (6)C4ii—C2—C1116.84 (19)
O5i—Co1—O1i86.20 (6)C3—C2—C1125.56 (19)
O5—Co1—O1i93.80 (6)C9—C8—C7116.4 (2)
O1—Co1—O1i180.0C9—C8—C11119.7 (2)
O5i—Co1—N1i94.48 (7)C7—C8—C11123.9 (2)
O5—Co1—N1i85.52 (7)C4—C3—C2119.6 (2)
O1—Co1—N1i90.92 (6)C4—C3—C5116.36 (19)
O1i—Co1—N1i89.08 (6)C2—C3—C5124.00 (19)
O5i—Co1—N185.52 (7)C11iii—C11—C8125.2 (3)
O5—Co1—N194.48 (7)C11iii—C11—H11117.4
O1—Co1—N189.08 (6)C8—C11—H11117.4
O1i—Co1—N190.92 (6)C2ii—C4—C3122.8 (2)
N1i—Co1—N1180.00 (7)C2ii—C4—H4118.6
C5—O3—H3109.5C3—C4—H4118.6
C1—O1—Co1141.44 (15)C6—C7—C8120.2 (2)
Co1—O5—H5B109.5C6—C7—H7119.9
Co1—O5—H5A109.7C8—C7—H7119.9
H5B—O5—H5A125.6C10—C9—C8119.9 (2)
C10—N1—C6115.94 (19)C10—C9—H9120.1
C10—N1—Co1119.16 (15)C8—C9—H9120.1
C6—N1—Co1124.26 (15)N1—C6—C7123.4 (2)
O1—C1—O2126.8 (2)N1—C6—H6118.3
O1—C1—C2115.28 (19)C7—C6—H6118.3
O2—C1—C2117.84 (19)N1—C10—C9124.2 (2)
O4—C5—O3124.2 (2)N1—C10—H10117.9
O4—C5—C3122.4 (2)C9—C10—H10117.9
O5i—Co1—O1—C16.6 (2)C4ii—C2—C3—C5177.47 (19)
O5—Co1—O1—C1173.4 (2)C1—C2—C3—C53.3 (3)
N1i—Co1—O1—C187.9 (2)O4—C5—C3—C413.6 (3)
N1—Co1—O1—C192.1 (2)O3—C5—C3—C4167.0 (2)
O5i—Co1—N1—C1066.88 (19)O4—C5—C3—C2164.7 (2)
O5—Co1—N1—C10113.12 (19)O3—C5—C3—C214.8 (3)
O1—Co1—N1—C10160.77 (19)C9—C8—C11—C11iii173.2 (3)
O1i—Co1—N1—C1019.23 (19)C7—C8—C11—C11iii8.9 (5)
O5i—Co1—N1—C6103.51 (19)C2—C3—C4—C2ii0.7 (4)
O5—Co1—N1—C676.49 (19)C5—C3—C4—C2ii177.6 (2)
O1—Co1—N1—C69.62 (18)C9—C8—C7—C60.2 (3)
O1i—Co1—N1—C6170.38 (18)C11—C8—C7—C6177.7 (2)
Co1—O1—C1—O216.7 (4)C7—C8—C9—C101.6 (4)
Co1—O1—C1—C2159.01 (16)C11—C8—C9—C10176.5 (2)
O1—C1—C2—C4ii75.2 (3)C10—N1—C6—C70.5 (3)
O2—C1—C2—C4ii100.9 (2)Co1—N1—C6—C7170.19 (18)
O1—C1—C2—C3104.0 (2)C8—C7—C6—N10.8 (4)
O2—C1—C2—C379.9 (3)C6—N1—C10—C91.0 (4)
C4ii—C2—C3—C40.7 (3)Co1—N1—C10—C9172.2 (2)
C1—C2—C3—C4178.5 (2)C8—C9—C10—N12.1 (4)
Symmetry codes: (i) x+1, y+1, z; (ii) x+2, y+2, z+1; (iii) x+1, y+2, z1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3···O2iv0.821.792.605 (2)170
O5—H5A···O4v0.822.032.835 (2)166
O5—H5B···O2vi0.822.042.766 (2)147
Symmetry codes: (iv) x+2, y+2, z; (v) x1, y1, z; (vi) x1, y, z.
 

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