Literature DB >> 21581165

Bis(μ-biphenyl-2,2'-dicarboxyl-ato)bis-[(2,2'-bipyridine)cobalt(II)].

Zhe An, Xian-Chun Niu.   

Abstract

In the title compound, [n class="Chemical">Co(2)(C(14)H(8)O(4))(2)(C(10)H(8)N(2))(2)], the Co(II) atom is coordinated by two N atoms from one 2,2'-bipyridine ligand and two O atoms from two biphenyl-2,2'-dicarboxyl-ate (2,2'-dpa) ligands in a distorted planar geometry. Longer Co-O contacts [2.437 (3) and 2.552 (3) Å] are formed to the second O atom of each coordinated carboxyl-ate group so that these groups approximate a bidentate coordination mode and the coordination geometry around Co(II) approaches distorted octa-hedral. The 2,2'-dpa ligands bridge two Co(II) atoms, forming a cyclic dinuclear complex around a centre of inversion.

Entities:  

Year:  2008        PMID： 21581165      PMCID： PMC2959843          DOI： 10.1107/S1600536808037288

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


Related literature

For metal-organic frameworks containing 2,2′-dpa, see: Rueff et al. (2003 ▶); Wang et al. (2006 ▶); Xu et al. (2006 ▶).

Experimental

Crystal data

[Co2(C14H8O4)2(C10H8N2)2] M = 910.64 Monoclinic, a = 11.236 (2) Å b = 13.198 (2) Å c = 13.393 (2) Å β = 102.90 (2)° V = 1936.1 (5) Å3 Z = 2 Mo Kα radiation μ = 0.92 mm−1 T = 296 (2) K 0.39 × 0.27 × 0.21 mm

Data collection

Bruker APEXII CCD diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.715, T max = 0.830 10081 measured reflections 3408 independent reflections 2591 reflections with I > 2σ(I) R int = 0.040

Refinement

R[F 2 > 2σ(F 2)] = 0.035 wR(F 2) = 0.093 S = 1.00 3408 reflections 280 parameters H-atom parameters not refined Δρmax = 0.23 e Å−3 Δρmin = −0.28 e Å−3 Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT-Plus (Bruker, 2001 ▶); data reduction: SAINT-Plus; 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 datablocks I, global. DOI: 10.1107/S1600536808037288/bi2316sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536808037288/bi2316Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Co2(C14H8O4)2(C10H8N2)2]F000 = 932
Mr = 910.64Dx = 1.562 Mg m−3
Monoclinic, P21/nMo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 3408 reflections
a = 11.236 (2) Åθ = 2.1–25.0º
b = 13.198 (2) ŵ = 0.92 mm−1
c = 13.393 (2) ÅT = 296 (2) K
β = 102.90 (2)ºBlock, red
V = 1936.1 (5) Å30.39 × 0.27 × 0.21 mm
Z = 2
Bruker APEXII CCD diffractometer3408 independent reflections
Radiation source: fine-focus sealed tube2591 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.040
T = 296(2) Kθmax = 25.0º
φ and ω scansθmin = 2.1º
Absorption correction: multi-scan(SADABS; Bruker, 2001)h = −13→13
Tmin = 0.715, Tmax = 0.830k = −15→15
10081 measured reflectionsl = −15→7
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.035H-atom parameters not refined
wR(F2) = 0.093  w = 1/[σ2(Fo2) + (0.049P)2 + 0.1211P] where P = (Fo2 + 2Fc2)/3
S = 1.00(Δ/σ)max = 0.005
3408 reflectionsΔρmax = 0.23 e Å−3
280 parametersΔρmin = −0.28 e Å−3
Primary atom site location: structure-invariant direct methodsExtinction correction: none
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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
Co10.69884 (3)0.33942 (2)0.55976 (3)0.0362 (8)
C10.4768 (3)0.3112 (2)0.5772 (2)0.0376 (7)
C20.3402 (2)0.30053 (19)0.5493 (2)0.0340 (6)
C30.2858 (3)0.2453 (2)0.4630 (2)0.0432 (7)
H30.33520.21140.42680.052*
C40.1603 (3)0.2389 (2)0.4292 (2)0.0479 (8)
H40.12630.20070.37150.057*
C50.0866 (3)0.2894 (2)0.4814 (2)0.0466 (8)
H50.00210.28640.45910.056*
C60.1389 (3)0.3447 (2)0.5672 (2)0.0420 (7)
H60.08820.37890.60210.050*
C70.2648 (2)0.35125 (19)0.6036 (2)0.0341 (6)
C80.7126 (2)0.4230 (2)0.3940 (2)0.0368 (7)
C90.6933 (2)0.4851 (2)0.2986 (2)0.0344 (6)
C100.6914 (2)0.5897 (2)0.2997 (2)0.0331 (6)
C110.6643 (3)0.6406 (2)0.2068 (2)0.0427 (7)
H110.66490.71110.20660.051*
C120.6363 (3)0.5892 (2)0.1142 (2)0.0483 (8)
H120.61560.62510.05300.058*
C130.6393 (3)0.4859 (2)0.1133 (2)0.0477 (8)
H130.62150.45060.05160.057*
C140.6691 (3)0.4344 (2)0.2050 (2)0.0417 (7)
H140.67320.36410.20440.050*
C150.8778 (3)0.4946 (2)0.6591 (2)0.0466 (8)
H150.83410.53990.61160.056*
C160.9763 (3)0.5291 (3)0.7318 (3)0.0563 (9)
H160.99980.59670.73200.068*
C171.0395 (3)0.4634 (3)0.8038 (3)0.0573 (9)
H171.10480.48620.85430.069*
C181.0053 (3)0.3639 (3)0.8004 (2)0.0515 (8)
H181.04740.31800.84810.062*
C190.9069 (2)0.3323 (2)0.7249 (2)0.0395 (7)
C200.8635 (2)0.2279 (2)0.7100 (2)0.0384 (7)
C210.9169 (3)0.1475 (3)0.7677 (3)0.0558 (9)
H210.98130.15760.82380.067*
C220.8741 (3)0.0524 (3)0.7416 (3)0.0638 (10)
H220.9100−0.00320.77920.077*
C230.7776 (3)0.0393 (2)0.6593 (3)0.0611 (10)
H230.7492−0.02550.63960.073*
C240.7238 (3)0.1219 (2)0.6068 (3)0.0512 (8)
H240.65600.11320.55310.061*
N10.8438 (2)0.39788 (17)0.65536 (17)0.0389 (6)
N20.7664 (2)0.21450 (17)0.63096 (18)0.0400 (6)
O10.53335 (17)0.28601 (15)0.50773 (15)0.0449 (5)
O20.53139 (18)0.34378 (16)0.66074 (17)0.0561 (6)
O30.7602 (2)0.33887 (15)0.39642 (18)0.0615 (7)
O40.67220 (18)0.45631 (14)0.46882 (15)0.0419 (5)
U11U22U33U12U13U23
Co10.0383 (19)0.0317 (18)0.0364 (19)0.0024 (15)0.0038 (15)−0.0010 (15)
C10.0442 (17)0.0298 (15)0.0383 (17)−0.0005 (13)0.0083 (15)−0.0045 (13)
C20.0371 (15)0.0266 (14)0.0379 (17)−0.0029 (12)0.0076 (13)−0.0027 (12)
C30.0447 (18)0.0380 (17)0.0477 (19)−0.0056 (13)0.0124 (15)−0.0125 (14)
C40.0467 (18)0.0432 (17)0.050 (2)−0.0131 (15)0.0029 (16)−0.0116 (15)
C50.0365 (16)0.0453 (18)0.054 (2)−0.0079 (14)0.0016 (16)−0.0012 (16)
C60.0369 (16)0.0431 (17)0.0467 (19)−0.0014 (14)0.0106 (14)−0.0031 (15)
C70.0364 (15)0.0271 (14)0.0370 (16)−0.0039 (12)0.0045 (13)0.0022 (12)
C80.0388 (16)0.0325 (16)0.0370 (17)0.0033 (13)0.0040 (14)−0.0015 (13)
C90.0343 (15)0.0353 (15)0.0324 (16)0.0019 (12)0.0050 (13)0.0012 (13)
C100.0306 (14)0.0333 (15)0.0347 (16)0.0017 (12)0.0060 (13)−0.0009 (13)
C110.0490 (18)0.0375 (16)0.0417 (18)0.0070 (13)0.0103 (15)0.0072 (14)
C120.0558 (19)0.055 (2)0.0330 (17)0.0089 (16)0.0067 (15)0.0071 (15)
C130.0503 (18)0.058 (2)0.0329 (17)0.0039 (16)0.0044 (15)−0.0060 (15)
C140.0448 (17)0.0371 (16)0.0405 (18)0.0011 (13)0.0041 (15)−0.0048 (14)
C150.0478 (18)0.0430 (18)0.0472 (19)−0.0048 (15)0.0067 (16)0.0030 (15)
C160.054 (2)0.056 (2)0.058 (2)−0.0192 (17)0.0091 (18)−0.0071 (18)
C170.0416 (18)0.078 (3)0.048 (2)−0.0164 (18)0.0013 (16)−0.0016 (19)
C180.0378 (17)0.070 (2)0.0420 (19)−0.0044 (16)−0.0002 (15)0.0102 (16)
C190.0322 (15)0.0532 (18)0.0326 (16)0.0027 (14)0.0059 (13)0.0054 (14)
C200.0358 (15)0.0466 (17)0.0337 (16)0.0079 (13)0.0099 (14)0.0081 (14)
C210.0496 (19)0.059 (2)0.057 (2)0.0149 (17)0.0072 (17)0.0198 (17)
C220.061 (2)0.051 (2)0.082 (3)0.0163 (18)0.023 (2)0.028 (2)
C230.068 (2)0.0381 (19)0.079 (3)0.0010 (17)0.021 (2)0.0111 (18)
C240.057 (2)0.0408 (18)0.056 (2)−0.0040 (16)0.0150 (17)0.0012 (16)
N10.0384 (13)0.0417 (15)0.0352 (14)0.0009 (11)0.0056 (11)0.0031 (11)
N20.0421 (14)0.0380 (14)0.0397 (15)0.0009 (11)0.0087 (12)0.0045 (11)
O10.0396 (11)0.0581 (14)0.0366 (12)0.0006 (10)0.0072 (10)−0.0038 (10)
O20.0415 (12)0.0719 (15)0.0515 (14)−0.0037 (11)0.0030 (11)−0.0269 (12)
O30.0940 (18)0.0411 (13)0.0539 (14)0.0263 (12)0.0263 (14)0.0070 (11)
O40.0513 (12)0.0396 (11)0.0350 (11)0.0073 (9)0.0101 (10)0.0016 (9)
Co1—O41.9469 (18)C11—H110.930
Co1—O11.9651 (19)C12—C131.365 (4)
Co1—N21.970 (2)C12—H120.930
Co1—N11.989 (2)C13—C141.377 (4)
Co1—C82.514 (3)C13—H130.930
C1—O21.228 (3)C14—H140.930
C1—O11.281 (3)C15—N11.330 (4)
C1—C21.503 (4)C15—C161.378 (4)
C2—C31.388 (4)C15—H150.930
C2—C71.404 (4)C16—C171.372 (4)
C3—C41.384 (4)C16—H160.930
C3—H30.930C17—C181.366 (4)
C4—C51.370 (4)C17—H170.930
C4—H40.930C18—C191.385 (4)
C5—C61.378 (4)C18—H180.930
C5—H50.930C19—N11.351 (3)
C6—C71.392 (4)C19—C201.461 (4)
C6—H60.930C20—N21.351 (3)
C7—C10i1.497 (4)C20—C211.370 (4)
C8—O31.230 (3)C21—C221.360 (5)
C8—O41.267 (3)C21—H210.930
C8—C91.493 (4)C22—C231.373 (5)
C9—C101.380 (4)C22—H220.930
C9—C141.393 (4)C23—C241.364 (4)
C10—C111.387 (4)C23—H230.930
C10—C7i1.497 (4)C24—N21.326 (4)
C11—C121.386 (4)C24—H240.930
O4—Co1—O193.51 (8)C13—C12—H12120.1
O4—Co1—N2162.73 (9)C11—C12—H12120.1
O1—Co1—N295.93 (9)C12—C13—C14119.1 (3)
O4—Co1—N194.86 (9)C12—C13—H13120.5
O1—Co1—N1160.30 (9)C14—C13—H13120.5
N2—Co1—N180.88 (9)C13—C14—C9121.7 (3)
O4—Co1—C829.68 (8)C13—C14—H14119.2
O1—Co1—C894.82 (9)C9—C14—H14119.2
N2—Co1—C8134.56 (9)N1—C15—C16121.5 (3)
N1—Co1—C8101.27 (9)N1—C15—H15119.2
O2—C1—O1121.7 (3)C16—C15—H15119.2
O2—C1—C2122.2 (3)C17—C16—C15119.7 (3)
O1—C1—C2116.1 (2)C17—C16—H16120.1
C3—C2—C7118.5 (2)C15—C16—H16120.1
C3—C2—C1119.5 (3)C18—C17—C16119.1 (3)
C7—C2—C1121.9 (2)C18—C17—H17120.5
C4—C3—C2122.2 (3)C16—C17—H17120.5
C4—C3—H3118.9C17—C18—C19119.1 (3)
C2—C3—H3118.9C17—C18—H18120.4
C5—C4—C3119.4 (3)C19—C18—H18120.4
C5—C4—H4120.3N1—C19—C18121.4 (3)
C3—C4—H4120.3N1—C19—C20113.7 (2)
C4—C5—C6119.3 (3)C18—C19—C20124.8 (3)
C4—C5—H5120.3N2—C20—C21121.1 (3)
C6—C5—H5120.3N2—C20—C19114.6 (2)
C5—C6—C7122.4 (3)C21—C20—C19124.3 (3)
C5—C6—H6118.8C22—C21—C20119.0 (3)
C7—C6—H6118.8C22—C21—H21120.5
C6—C7—C2118.2 (3)C20—C21—H21120.5
C6—C7—C10i116.6 (3)C21—C22—C23119.5 (3)
C2—C7—C10i125.2 (2)C21—C22—H22120.2
O3—C8—O4121.5 (3)C23—C22—H22120.2
O3—C8—C9119.8 (3)C24—C23—C22119.5 (3)
O4—C8—C9118.5 (2)C24—C23—H23120.2
O3—C8—Co172.13 (17)C22—C23—H23120.2
O4—C8—Co149.52 (13)N2—C24—C23121.1 (3)
C9—C8—Co1166.2 (2)N2—C24—H24119.5
C10—C9—C14119.3 (3)C23—C24—H24119.5
C10—C9—C8122.7 (3)C15—N1—C19119.1 (3)
C14—C9—C8117.9 (2)C15—N1—Co1125.7 (2)
C9—C10—C11118.4 (3)C19—N1—Co1115.06 (19)
C9—C10—C7i121.8 (2)C24—N2—C20119.7 (3)
C11—C10—C7i119.2 (2)C24—N2—Co1125.0 (2)
C12—C11—C10121.7 (3)C20—N2—Co1115.23 (18)
C12—C11—H11119.1C1—O1—Co1103.46 (17)
C10—C11—H11119.1C8—O4—Co1100.80 (16)
C13—C12—C11119.7 (3)
  1 in total

1.  A short history of SHELX.

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

1.  Bis(μ-biphenyl-2,2'-dicarboxyl-ato)bis-[(2,2'-bipyridine)copper(II)].

Authors:  Zhe An; Rui-Hai Cui; Ru-Jin Zhou
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2009-03-19
  1 in total

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