Literature DB >> 21582338

Poly[octa-μ-aqua-tetra-aqua-bis(μ-5-sul-fon-atobenzene-1,3-dicarboxyl-ato)cobalt(II)tetra-sodium].

Bing-Yu Zhang1, Jing-Jing Nie, Duan-Jun Xu.   

Abstract

The title compound, [CoNa(4)(C(8)H(3)O(7)S)(2)(H(2)O)(12)](n), is a three-dimensional coordination polymer bridged by sulfoisophthalate trianions and water mol-ecules. The Co(II) atom, located on an inversion centre, is coordinated by two carboxyl-ate groups of the sulfoisophthalate trianions and by four water mol-ecules in a distorted CoO(6) octa-hedral geometry. Two independent Na(I) atoms also have a distorted octa-hedral coordination geometry formed by water, carboxyl-ate O and sulfonate O atoms. An extensive O-H⋯O and C-H⋯O hydrogen-bonding network is present in the crystal structure, as well as weak π-π stacking [centroid-centroid distance = 3.9553 (11) Å].

Entities:  

Year:  2009        PMID： 21582338      PMCID： PMC2968916          DOI： 10.1107/S1600536809008174

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN： 1600-5368


Related literature

For the role played by π–π stacking between aromatic rings in the electron-transfer process in some biological systems, see: Deisenhofer & Michel (1989 ▶); Su & Xu (2004 ▶); Liu et al. (2004 ▶); Pan et al. (2006 ▶). For a related structure, see: Zhang et al. (2008 ▶).

Experimental

Crystal data

[CoNa4(C8H3O7S)2(H2O)12] M = 853.41 Monoclinic, a = 7.8756 (12) Å b = 17.294 (3) Å c = 11.7700 (18) Å β = 93.281 (5)° V = 1600.5 (4) Å3 Z = 2 Mo Kα radiation μ = 0.82 mm−1 T = 295 K 0.35 × 0.32 × 0.25 mm

Data collection

Rigaku R-AXIS RAPID IP diffractometer Absorption correction: multi-scan (; Higashi, 1995 ▶) T min = 0.756, T max = 0.819 9383 measured reflections 3120 independent reflections 2899 reflections with I > 2σ(I) R int = 0.016

Refinement

R[F 2 > 2σ(F 2)] = 0.025 wR(F 2) = 0.066 S = 1.08 3120 reflections 223 parameters H-atom parameters constrained Δρmax = 0.42 e Å−3 Δρmin = −0.40 e Å−3 Data collection: PROCESS-AUTO (Rigaku, 1998 ▶); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002 ▶); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997 ▶); software used to prepare material for publication: WinGX (Farrugia, 1999 ▶). Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809008174/is2394sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536809008174/is2394Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[CoNa4(C8H3O7S)2(H2O)12]F(000) = 874
Mr = 853.41Dx = 1.771 Mg m−3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 2508 reflections
a = 7.8756 (12) Åθ = 2.5–25.0°
b = 17.294 (3) ŵ = 0.82 mm−1
c = 11.7700 (18) ÅT = 295 K
β = 93.281 (5)°Chuck, red
V = 1600.5 (4) Å30.35 × 0.32 × 0.25 mm
Z = 2
Rigaku R-AXIS RAPID IP diffractometer3120 independent reflections
Radiation source: fine-focus sealed tube2899 reflections with I > 2σ(I)
graphiteRint = 0.016
Detector resolution: 10.0 pixels mm-1θmax = 26.0°, θmin = 2.1°
ω scansh = −9→9
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)k = −21→21
Tmin = 0.756, Tmax = 0.819l = −14→14
9383 measured reflections
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.025Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.066H-atom parameters constrained
S = 1.08w = 1/[σ2(Fo2) + (0.035P)2 + 0.6342P] where P = (Fo2 + 2Fc2)/3
3120 reflections(Δ/σ)max = 0.002
223 parametersΔρmax = 0.42 e Å−3
0 restraintsΔρmin = −0.40 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.
xyzUiso*/Ueq
Co0.50000.50000.50000.01857 (9)
Na10.82210 (8)0.33026 (4)0.45527 (6)0.02963 (16)
Na20.40642 (9)0.26855 (4)0.19976 (5)0.02861 (16)
S0.28585 (5)0.72991 (2)0.01806 (3)0.01880 (10)
O10.42263 (15)0.52219 (6)0.33357 (9)0.0254 (2)
O20.42504 (18)0.40595 (6)0.25165 (9)0.0338 (3)
O30.1617 (2)0.37979 (7)−0.13019 (11)0.0444 (4)
O40.11425 (17)0.47988 (7)−0.24435 (10)0.0324 (3)
O50.45517 (15)0.74752 (7)−0.01734 (10)0.0274 (3)
O60.25309 (16)0.76048 (6)0.12948 (10)0.0294 (3)
O70.15486 (14)0.75313 (6)−0.06860 (10)0.0266 (3)
O80.75313 (16)0.52064 (8)0.46031 (11)0.0384 (3)
H8A0.82140.54390.50620.058*
H8B0.78120.53100.39290.058*
O90.53565 (14)0.38179 (6)0.46304 (9)0.0240 (2)
H9A0.46720.35210.49630.036*
H9B0.50480.37720.39410.036*
O100.70112 (17)0.26175 (7)0.28516 (10)0.0334 (3)
H10A0.75400.26170.22630.050*
H10B0.69970.21400.30270.050*
O110.68645 (15)0.21915 (7)0.55730 (11)0.0322 (3)
H11A0.57800.22600.57090.048*
H11B0.68040.18600.50180.048*
O120.86980 (15)0.37242 (7)0.64918 (10)0.0315 (3)
H12A0.79160.40450.65730.047*
H12B0.95420.39620.68850.047*
O131.03883 (16)0.40306 (7)0.36711 (11)0.0354 (3)
H13A1.00310.43250.31410.053*
H13B1.11130.37130.33710.053*
C10.4040 (2)0.47732 (9)0.24890 (13)0.0208 (3)
C20.3461 (2)0.51502 (9)0.13824 (13)0.0210 (3)
C30.3431 (2)0.59494 (8)0.12797 (12)0.0208 (3)
H30.38440.62600.18790.025*
C40.27793 (19)0.62793 (8)0.02779 (12)0.0190 (3)
C50.2182 (2)0.58293 (9)−0.06349 (13)0.0212 (3)
H50.17470.6061−0.13030.025*
C60.2241 (2)0.50268 (8)−0.05391 (13)0.0222 (3)
C70.2891 (2)0.46985 (9)0.04690 (13)0.0238 (3)
H70.29440.41630.05320.029*
C80.1620 (2)0.45023 (9)−0.15059 (13)0.0244 (3)
U11U22U33U12U13U23
Co0.02424 (17)0.01734 (15)0.01366 (15)0.00223 (11)−0.00299 (11)−0.00032 (10)
Na10.0267 (4)0.0352 (4)0.0267 (3)0.0019 (3)−0.0009 (3)0.0029 (3)
Na20.0307 (4)0.0317 (4)0.0234 (3)−0.0005 (3)0.0014 (3)−0.0039 (3)
S0.0222 (2)0.01579 (17)0.01856 (19)−0.00060 (13)0.00249 (14)0.00052 (13)
O10.0398 (7)0.0203 (5)0.0152 (5)0.0030 (5)−0.0061 (5)−0.0009 (4)
O20.0610 (9)0.0191 (6)0.0200 (6)0.0054 (5)−0.0091 (5)0.0002 (4)
O30.0828 (11)0.0193 (6)0.0289 (7)−0.0026 (6)−0.0164 (7)−0.0035 (5)
O40.0490 (8)0.0294 (6)0.0178 (6)0.0020 (5)−0.0087 (5)−0.0020 (5)
O50.0246 (6)0.0290 (6)0.0288 (6)−0.0064 (5)0.0045 (5)−0.0014 (5)
O60.0445 (7)0.0214 (5)0.0233 (6)−0.0008 (5)0.0098 (5)−0.0034 (4)
O70.0267 (6)0.0243 (5)0.0284 (6)0.0028 (5)−0.0010 (5)0.0059 (5)
O80.0302 (7)0.0608 (8)0.0242 (6)−0.0087 (6)0.0021 (5)−0.0028 (6)
O90.0324 (6)0.0194 (5)0.0196 (5)0.0014 (4)−0.0048 (4)−0.0005 (4)
O100.0469 (8)0.0290 (6)0.0246 (6)0.0013 (5)0.0035 (5)0.0039 (5)
O110.0273 (7)0.0309 (6)0.0379 (7)0.0038 (5)−0.0036 (5)−0.0058 (5)
O120.0329 (7)0.0296 (6)0.0315 (6)0.0027 (5)−0.0013 (5)−0.0076 (5)
O130.0377 (7)0.0306 (6)0.0380 (7)0.0067 (5)0.0035 (6)0.0064 (5)
C10.0270 (8)0.0190 (7)0.0159 (7)0.0000 (6)−0.0023 (6)0.0005 (6)
C20.0270 (8)0.0202 (7)0.0155 (7)0.0008 (6)−0.0020 (6)−0.0001 (6)
C30.0268 (8)0.0199 (7)0.0155 (7)−0.0013 (6)−0.0002 (6)−0.0027 (6)
C40.0219 (8)0.0158 (7)0.0196 (7)−0.0004 (6)0.0026 (6)0.0004 (6)
C50.0264 (8)0.0210 (7)0.0158 (7)0.0004 (6)−0.0018 (6)0.0022 (6)
C60.0284 (9)0.0216 (8)0.0163 (8)−0.0006 (6)−0.0015 (6)−0.0010 (6)
C70.0344 (9)0.0171 (7)0.0195 (8)−0.0004 (6)−0.0025 (6)0.0006 (6)
C80.0315 (9)0.0229 (8)0.0182 (8)0.0004 (6)−0.0030 (6)−0.0023 (6)
Co—O1i2.0541 (11)O4—C81.2550 (19)
Co—O12.0541 (11)O8—H8A0.8421
Co—O82.1039 (13)O8—H8B0.8549
Co—O8i2.1039 (13)O9—H9A0.8546
Co—O9i2.1122 (11)O9—H9B0.8373
Co—O92.1122 (11)O10—H10A0.8284
Na1—O5ii2.3477 (13)O10—H10B0.8512
Na1—O92.4322 (13)O11—H11A0.8860
Na1—O102.4702 (14)O11—H11B0.8680
Na1—O112.5343 (15)O12—H12A0.8381
Na1—O122.4048 (14)O12—H12B0.8887
Na1—O132.4037 (15)O13—H13A0.8406
Na2—O22.4557 (13)O13—H13B0.8803
Na2—O5iii2.4785 (13)C1—C21.504 (2)
Na2—O6iv2.4344 (13)C2—C71.383 (2)
Na2—O102.4787 (15)C2—C31.388 (2)
Na2—O11v2.3506 (14)C3—C41.382 (2)
Na2—O12v2.5222 (14)C3—H30.9300
S—O61.4508 (12)C4—C51.387 (2)
S—O51.4519 (12)C5—C61.393 (2)
S—O71.4647 (12)C5—H50.9300
S—C41.7688 (14)C6—C71.387 (2)
O1—C11.2648 (18)C6—C81.514 (2)
O2—C11.2456 (19)C7—H70.9300
O3—C81.242 (2)
O1i—Co—O1180.000 (1)S—O6—Na2vii153.39 (8)
O1—Co—O889.41 (5)Co—O8—H8A121.1
O1—Co—O8i90.59 (5)Co—O8—H8B122.7
O8—Co—O8i180.00 (8)H8A—O8—H8B107.8
O1—Co—O9i88.85 (4)Co—O9—Na1119.79 (5)
O8—Co—O9i91.17 (5)Co—O9—H9A113.1
O1—Co—O991.15 (4)Na1—O9—H9A114.1
O8—Co—O988.83 (5)Co—O9—H9B104.8
O9i—Co—O9180.0Na1—O9—H9B98.5
O5ii—Na1—O1385.25 (5)H9A—O9—H9B103.4
O5ii—Na1—O1279.41 (5)Na1—O10—Na2127.93 (6)
O13—Na1—O12100.06 (5)Na1—O10—H10A119.3
O5ii—Na1—O9152.84 (5)Na2—O10—H10A99.5
O13—Na1—O9120.49 (5)Na1—O10—H10B106.2
O12—Na1—O987.02 (4)Na2—O10—H10B96.8
O5ii—Na1—O10101.92 (5)H10A—O10—H10B102.5
O13—Na1—O1098.73 (5)Na2viii—O11—Na187.47 (5)
O12—Na1—O10161.21 (5)Na2viii—O11—H11A122.5
O9—Na1—O1083.72 (4)Na1—O11—H11A114.9
O5ii—Na1—O1173.63 (4)Na2viii—O11—H11B127.1
O13—Na1—O11158.54 (5)Na1—O11—H11B98.6
O12—Na1—O1180.06 (5)H11A—O11—H11B102.3
O9—Na1—O1180.96 (4)Na1—O12—Na2viii86.59 (4)
O10—Na1—O1182.35 (5)Na1—O12—H12A103.5
O11v—Na2—O6iv101.54 (5)Na2viii—O12—H12A133.4
O11v—Na2—O296.94 (5)Na1—O12—H12B134.9
O6iv—Na2—O282.90 (4)Na2viii—O12—H12B104.6
O11v—Na2—O5iii74.63 (5)H12A—O12—H12B99.6
O6iv—Na2—O5iii169.14 (5)Na1—O13—H13A114.9
O2—Na2—O5iii107.52 (5)Na1—O13—H13B109.8
O11v—Na2—O10158.18 (5)H13A—O13—H13B106.1
O6iv—Na2—O10100.25 (5)O2—C1—O1125.33 (14)
O2—Na2—O1084.48 (5)O2—C1—C2119.03 (13)
O5iii—Na2—O1084.15 (5)O1—C1—C2115.60 (13)
O11v—Na2—O12v81.34 (4)C7—C2—C3119.46 (14)
O6iv—Na2—O12v94.71 (4)C7—C2—C1119.83 (13)
O2—Na2—O12v176.74 (5)C3—C2—C1120.67 (13)
O5iii—Na2—O12v74.76 (4)C4—C3—C2119.29 (13)
O10—Na2—O12v98.15 (4)C4—C3—H3120.4
O11v—Na2—Na1v48.51 (4)C2—C3—H3120.4
O6iv—Na2—Na1v126.05 (4)C3—C4—C5121.49 (13)
O2—Na2—Na1v134.99 (4)C3—C4—S117.01 (11)
O5iii—Na2—Na1v43.99 (3)C5—C4—S121.40 (11)
O10—Na2—Na1v117.07 (4)C4—C5—C6119.21 (14)
O12v—Na2—Na1v45.26 (3)C4—C5—H5120.4
O6—S—O5113.37 (7)C6—C5—H5120.4
O6—S—O7112.02 (7)C7—C6—C5119.09 (14)
O5—S—O7111.38 (7)C7—C6—C8119.03 (13)
O6—S—C4107.22 (7)C5—C6—C8121.88 (14)
O5—S—C4105.31 (7)C2—C7—C6121.43 (14)
O7—S—C4107.00 (7)C2—C7—H7119.3
C1—O1—Co130.65 (10)C6—C7—H7119.3
C1—O2—Na2161.18 (11)O3—C8—O4124.55 (15)
S—O5—Na1vi136.11 (7)O3—C8—C6116.52 (14)
S—O5—Na2iii132.98 (7)O4—C8—C6118.93 (14)
Na1vi—O5—Na2iii88.86 (4)
D—H···AD—HH···AD···AD—H···A
O8—H8A···O13ix0.842.022.8584 (19)172
O8—H8B···O4iii0.851.982.8028 (18)160
O9—H9A···O7iv0.862.162.9932 (16)164
O9—H9B···O20.841.832.6222 (16)158
O10—H10A···O7iii0.832.042.8602 (17)168
O10—H10B···O3viii0.851.842.6676 (18)165
O11—H11A···O7iv0.891.892.7621 (17)167
O11—H11B···O3viii0.871.922.7904 (19)175
O12—H12A···O1i0.842.122.9531 (17)174
O12—H12B···O4x0.892.052.9076 (18)162
O13—H13A···O4iii0.841.932.7277 (18)157
O13—H13B···O6ii0.882.222.9597 (17)142
C7—H7···O11v0.932.493.371 (2)157
Table 1

Selected bond lengths (Å)

Co—O12.0541 (11)
Co—O82.1039 (13)
Co—O92.1122 (11)
Na1—O5i2.3477 (13)
Na1—O92.4322 (13)
Na1—O102.4702 (14)
Na1—O112.5343 (15)
Na1—O122.4048 (14)
Na1—O132.4037 (15)
Na2—O22.4557 (13)
Na2—O5ii2.4785 (13)
Na2—O6iii2.4344 (13)
Na2—O102.4787 (15)
Na2—O11iv2.3506 (14)
Na2—O12iv2.5222 (14)

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

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯AD⋯AD—H⋯A
O8—H8A⋯O13v0.842.022.8584 (19)172
O8—H8B⋯O4ii0.851.982.8028 (18)160
O9—H9A⋯O7iii0.862.162.9932 (16)164
O9—H9B⋯O20.841.832.6222 (16)158
O10—H10A⋯O7ii0.832.042.8602 (17)168
O10—H10B⋯O3vi0.851.842.6676 (18)165
O11—H11A⋯O7iii0.891.892.7621 (17)167
O11—H11B⋯O3vi0.871.922.7904 (19)175
O12—H12A⋯O1vii0.842.122.9531 (17)174
O12—H12B⋯O4viii0.892.052.9076 (18)162
O13—H13A⋯O4ii0.841.932.7277 (18)157
O13—H13B⋯O6i0.882.222.9597 (17)142
C7—H7⋯O11iv0.932.493.371 (2)157

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) ; (vii) ; (viii) .

  4 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

2.  Catena-poly[[[aquabis(1H-benzimidazole-kappaN(3))cadmium(II)]-micro-phthalato-kappa(3)O,O':O"] hemihydrate].

Authors:  Bing Xin Liu; Jian Rong Su; Duan Jun Xu
Journal:  Acta Crystallogr C       Date:  2004-03-31       Impact factor: 1.172

3.  Triaqua-(3-carb-oxy-5-sulfonatobenzoato-κO)(1,10-phenanthroline-κN,N')cobalt(II) monohydrate.

Authors:  Bing-Yu Zhang; Jing-Jing Nie; Duan-Jun Xu
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2008-07-05

Review 4.  Nobel lecture. The photosynthetic reaction centre from the purple bacterium Rhodopseudomonas viridis.

Authors:  J Deisenhofer; H Michel
Journal:  EMBO J       Date:  1989-08       Impact factor: 11.598
  4 in total
  1 in total

1.  Poly[octa-μ-aqua-tetra-aqua-bis(μ(4)-5-sulfonatobenzene-1,3-dicarboxyl-ato)nickel(II)tetra-sodium].

Authors:  Bing-Yu Zhang; Jing-Jing Nie; Duan-Jun Xu
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2009-03-25
  1 in total

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