Literature DB >> 26090167

Crystal structure of poly[[μ-1,1'-(butane-1,4-di-yl)bis-(1H-benzimidazole)-κ(2) N (3):N (3')]{μ-4,4'-[1,4-phenyl-enebis(-oxy)]di-ben-zo-ato-κ(4) O,O':O'',O'''}cobalt(II)].

Chen Xie1, ChangGe Zheng1.   

Abstract

In the title compound, [Co(C20H12O6)(C18H18N4)] n , the Co(II) atom, located on a twofold rotation axis, is hexa-coordinated to four O from two bis-bidentate 4,4'-[phenyl-enebis(-oxy)]dibenzoate (L) ligands and two N atoms from two 1,1'-(butane-1,4-di-yl)bis-(1H-benzimidazole) (bbbm) ligands, forming a distorted octahedral cis-N2O4 coordination environment. Polymeric zigzag chains along [102] are built up by the bridging L ligands. These chains are additionally connected by the bbbm ligands to produce a two-dimensional coordination polymer parallel too (010).

Entities:  

Keywords:  bis-benzimidazole; crystal structure; di­carboxyl­ate; metal–organic frameworks

Year:  2015        PMID： 26090167      PMCID： PMC4459380          DOI： 10.1107/S2056989015008294

Source DB:  PubMed          Journal:  Acta Crystallogr E Crystallogr Commun


Related literature

As a result of their intriguing variety of architectures and topologies, metal–organic frameworks (MOFs) with transition metal Co have received extensive inter­est. Bis-benzimidazole ligands bearing with butyl spacers are a good choice for the assembly of versatile entangled structures, see: Liu et al. (2008 ▸). Complexes with di­carboxyl­ate ligands represent the most reliable and typical building blocks which can be jointly applied to synthesize a wide range of compounds with coord­ination networks, see: Du et al. (2013 ▸). For the potential properties of metal–organic complexes involving polycarboxyl­ate ligands or bis-benzimidazole, see: Li et al. (2011 ▸); Wang et al. (2004 ▸); Sun et al. (2009 ▸); Wang et al. (2005 ▸); Łyszczek & Mazur (2012 ▸); Meng et al. (2003 ▸).

Experimental

Crystal data

[Co(C20H12O6)(C18H18N4)] M = 697.59 Monoclinic, a = 16.961 (4) Å b = 16.446 (3) Å c = 12.987 (3) Å β = 117.022 (3)° V = 3227.1 (12) Å3 Z = 4 Mo Kα radiation μ = 0.59 mm−1 T = 296 K 0.27 × 0.24 × 0.19 mm

Data collection

Bruker APEXII CCD diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2007 ▸) T min = 0.858, T max = 0.897 7207 measured reflections 2836 independent reflections 2385 reflections with I > 2σ(I) R int = 0.052

Refinement

R[F 2 > 2σ(F 2)] = 0.049 wR(F 2) = 0.140 S = 1.02 2836 reflections 222 parameters H-atom parameters constrained Δρmax = 0.61 e Å−3 Δρmin = −0.65 e Å−3

Data collection: APEX2 (Bruker, 2007 ▸); cell refinement: SAINT (Bruker, 2007 ▸); 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) I, New_Global_Publ_Block. DOI: 10.1107/S2056989015008294/im2463sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S2056989015008294/im2463Isup2.hkl Click here for additional data file. 20 12 6 18 18 4 n . DOI: 10.1107/S2056989015008294/im2463fig1.tif The mol­ecular structure of [Co(C20H12O6)(C18H18N4)], with the non-H atom-numbering scheme and 30% probability displacement ellipsoids. Click here for additional data file. 20 12 6 18 18 4 n . DOI: 10.1107/S2056989015008294/im2463fig2.tif Three-dimensional network structure of [Co(C20H12O6)(C18H18N4)] formed by C—H–O inter­action. CCDC reference: 1045681 Additional supporting information: crystallographic information; 3D view; checkCIF report
[Co(C20H12O6)(C18H18N4)]F(000) = 1444
Mr = 697.59Dx = 1.436 Mg m−3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 2720 reflections
a = 16.961 (4) Åθ = 2.7–26.5°
b = 16.446 (3) ŵ = 0.59 mm−1
c = 12.987 (3) ÅT = 296 K
β = 117.022 (3)°Block, purple
V = 3227.1 (12) Å30.27 × 0.24 × 0.19 mm
Z = 4
Bruker APEXII CCD diffractometer2836 independent reflections
Radiation source: fine-focus sealed tube2385 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.052
phi and ω scansθmax = 25.0°, θmin = 1.8°
Absorption correction: multi-scan (SADABS; Bruker, 2007)h = −15→20
Tmin = 0.858, Tmax = 0.897k = −17→19
7207 measured reflectionsl = −14→15
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.049Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.140H-atom parameters constrained
S = 1.02w = 1/[σ2(Fo2) + (0.0857P)2 + 2.0556P] where P = (Fo2 + 2Fc2)/3
2836 reflections(Δ/σ)max < 0.001
222 parametersΔρmax = 0.61 e Å−3
0 restraintsΔρmin = −0.65 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
Co10.50000.10089 (3)0.75000.0377 (2)
N10.46215 (15)0.17924 (14)0.84527 (17)0.0426 (5)
O20.37200 (15)0.07207 (16)0.63915 (18)0.0635 (6)
O10.46556 (13)0.00024 (14)0.60520 (19)0.0591 (6)
N20.42235 (15)0.21416 (15)0.98059 (18)0.0437 (5)
C160.36476 (17)0.25422 (16)0.8810 (2)0.0424 (6)
C10.38817 (18)0.02076 (17)0.5798 (2)0.0432 (6)
C20.31148 (17)−0.01457 (15)0.4757 (2)0.0378 (6)
C30.32303 (18)−0.03657 (17)0.3804 (2)0.0422 (6)
H30.3786−0.03170.38300.051*
C170.47733 (18)0.17001 (18)0.9539 (2)0.0438 (6)
H170.52140.13651.00640.053*
O30.10093 (17)−0.10366 (14)0.1800 (2)0.0759 (8)
C110.39104 (18)0.23265 (16)0.7975 (2)0.0417 (6)
C40.2531 (2)−0.06546 (17)0.2819 (2)0.0477 (7)
H40.2610−0.08010.21810.057*
C190.5047 (2)0.2089 (2)1.1943 (2)0.0537 (7)
H19A0.54040.25501.19450.064*
H19B0.53510.15981.19080.064*
C70.22884 (19)−0.0219 (2)0.4712 (2)0.0512 (7)
H70.2205−0.00640.53440.061*
C130.2759 (2)0.3149 (2)0.6626 (3)0.0696 (10)
H130.24480.33610.58850.084*
C80.05289 (18)−0.04860 (18)0.0917 (2)0.0508 (7)
C100.0458 (2)0.0333 (2)0.1086 (2)0.0576 (8)
H100.07710.05570.18190.069*
C50.1718 (2)−0.07240 (18)0.2787 (2)0.0510 (7)
C120.3458 (2)0.26448 (19)0.6859 (3)0.0572 (8)
H120.36280.25170.62910.069*
C180.4176 (2)0.2131 (2)1.0912 (2)0.0584 (8)
H18A0.38250.16671.09160.070*
H18B0.38730.26181.09610.070*
C150.2935 (2)0.30607 (19)0.8577 (3)0.0579 (8)
H150.27660.32000.91420.069*
C90.0075 (2)−0.08197 (19)−0.0168 (3)0.0540 (8)
H90.0127−0.1371−0.02820.065*
C140.2497 (2)0.3356 (2)0.7465 (3)0.0712 (10)
H140.20150.37000.72700.085*
C60.15846 (19)−0.0521 (2)0.3733 (3)0.0591 (8)
H60.1032−0.05860.37080.071*
U11U22U33U12U13U23
Co10.0393 (3)0.0508 (4)0.0221 (3)0.0000.0133 (2)0.000
N10.0524 (13)0.0490 (13)0.0281 (11)0.0031 (10)0.0198 (10)−0.0016 (9)
O20.0606 (13)0.0822 (16)0.0457 (12)−0.0111 (12)0.0223 (10)−0.0246 (11)
O10.0415 (11)0.0632 (14)0.0567 (13)−0.0011 (10)0.0083 (10)−0.0031 (10)
N20.0495 (12)0.0512 (14)0.0342 (11)−0.0018 (10)0.0224 (10)−0.0083 (10)
C160.0454 (14)0.0390 (15)0.0415 (14)−0.0052 (12)0.0185 (12)−0.0062 (11)
C10.0465 (15)0.0505 (16)0.0281 (13)0.0015 (12)0.0130 (12)0.0040 (11)
C20.0410 (13)0.0369 (14)0.0307 (13)0.0026 (11)0.0122 (11)0.0039 (10)
C30.0439 (14)0.0455 (15)0.0342 (13)0.0032 (12)0.0152 (12)0.0033 (11)
C170.0487 (15)0.0527 (17)0.0289 (13)0.0023 (12)0.0167 (11)−0.0044 (11)
O30.0741 (16)0.0512 (13)0.0501 (13)−0.0189 (11)−0.0175 (12)0.0059 (10)
C110.0491 (14)0.0376 (14)0.0340 (13)−0.0043 (11)0.0150 (12)−0.0022 (10)
C40.0630 (18)0.0448 (16)0.0292 (13)−0.0035 (14)0.0155 (13)0.0015 (11)
C190.0625 (18)0.069 (2)0.0373 (15)−0.0063 (15)0.0293 (14)0.0003 (14)
C70.0501 (16)0.065 (2)0.0415 (15)−0.0023 (14)0.0236 (13)−0.0036 (13)
C130.074 (2)0.056 (2)0.059 (2)0.0119 (18)0.0134 (18)0.0121 (16)
C80.0381 (14)0.0515 (18)0.0407 (15)−0.0122 (12)−0.0016 (12)0.0025 (12)
C100.0562 (17)0.0547 (18)0.0371 (15)−0.0159 (15)−0.0004 (13)−0.0108 (13)
C50.0519 (16)0.0420 (15)0.0364 (15)−0.0090 (13)0.0001 (12)0.0038 (12)
C120.0714 (19)0.0513 (18)0.0424 (16)0.0000 (15)0.0203 (15)0.0041 (13)
C180.0693 (19)0.076 (2)0.0417 (16)−0.0016 (17)0.0352 (15)−0.0120 (15)
C150.0546 (17)0.0518 (18)0.069 (2)−0.0027 (14)0.0294 (16)−0.0109 (15)
C90.0506 (16)0.0442 (16)0.0478 (17)−0.0096 (13)0.0055 (14)−0.0062 (13)
C140.0576 (19)0.055 (2)0.084 (3)0.0104 (16)0.0178 (19)0.0052 (18)
C60.0381 (14)0.068 (2)0.064 (2)−0.0069 (14)0.0170 (14)0.0044 (16)
Co1—O22.042 (2)C4—H40.9300
Co1—O2i2.042 (2)C19—C181.477 (4)
Co1—N12.080 (2)C19—C19ii1.526 (5)
Co1—N1i2.080 (2)C19—H19A0.9700
Co1—O12.371 (2)C19—H19B0.9700
Co1—O1i2.371 (2)C7—C61.382 (4)
N1—C171.322 (3)C7—H70.9300
N1—C111.390 (3)C13—C121.363 (5)
O2—C11.255 (4)C13—C141.392 (5)
O1—C11.246 (3)C13—H130.9300
N2—C171.346 (3)C8—C91.377 (4)
N2—C161.383 (4)C8—C101.378 (5)
N2—C181.474 (3)C10—C9iii1.378 (4)
C16—C151.395 (4)C10—H100.9300
C16—C111.393 (4)C5—C61.387 (4)
C1—C21.503 (4)C12—H120.9300
C2—C71.381 (4)C18—H18A0.9700
C2—C31.387 (4)C18—H18B0.9700
C3—C41.375 (4)C15—C141.378 (5)
C3—H30.9300C15—H150.9300
C17—H170.9300C9—C10iii1.378 (4)
O3—C81.396 (4)C9—H90.9300
O3—C51.397 (3)C14—H140.9300
C11—C121.398 (4)C6—H60.9300
C4—C51.365 (4)
O2—Co1—O2i153.16 (15)C3—C4—H4120.3
O2—Co1—N192.67 (9)C18—C19—C19ii111.6 (3)
O2i—Co1—N1103.95 (9)C18—C19—H19A109.3
O2—Co1—N1i103.95 (9)C19ii—C19—H19A109.3
O2i—Co1—N1i92.67 (9)C18—C19—H19B109.3
N1—Co1—N1i103.44 (13)C19ii—C19—H19B109.3
O2—Co1—O158.59 (8)H19A—C19—H19B108.0
O2i—Co1—O1101.36 (9)C2—C7—C6120.4 (3)
N1—Co1—O1150.83 (8)C2—C7—H7119.8
N1i—Co1—O189.54 (8)C6—C7—H7119.8
O2—Co1—O1i101.36 (9)C12—C13—C14122.0 (3)
O2i—Co1—O1i58.59 (8)C12—C13—H13119.0
N1—Co1—O1i89.54 (8)C14—C13—H13119.0
N1i—Co1—O1i150.83 (8)C9—C8—C10120.3 (3)
O1—Co1—O1i91.42 (11)C9—C8—O3115.4 (3)
C17—N1—C11104.9 (2)C10—C8—O3124.3 (3)
C17—N1—Co1126.90 (19)C9iii—C10—C8120.0 (3)
C11—N1—Co1124.46 (17)C9iii—C10—H10120.0
C1—O2—Co197.48 (18)C8—C10—H10120.0
C1—O1—Co182.61 (17)C4—C5—C6121.4 (3)
C17—N2—C16107.1 (2)C4—C5—O3119.6 (3)
C17—N2—C18126.5 (2)C6—C5—O3118.9 (3)
C16—N2—C18126.1 (2)C13—C12—C11118.0 (3)
N2—C16—C15131.9 (3)C13—C12—H12121.0
N2—C16—C11105.5 (2)C11—C12—H12121.0
C15—C16—C11122.6 (3)N2—C18—C19114.2 (2)
O1—C1—O2121.2 (3)N2—C18—H18A108.7
O1—C1—C2120.7 (2)C19—C18—H18A108.7
O2—C1—C2118.1 (2)N2—C18—H18B108.7
C7—C2—C3119.4 (2)C19—C18—H18B108.7
C7—C2—C1121.3 (2)H18A—C18—H18B107.6
C3—C2—C1119.2 (2)C14—C15—C16116.4 (3)
C4—C3—C2120.5 (3)C14—C15—H15121.8
C4—C3—H3119.7C16—C15—H15121.8
C2—C3—H3119.7C10iii—C9—C8119.7 (3)
N1—C17—N2113.0 (2)C10iii—C9—H9120.1
N1—C17—H17123.5C8—C9—H9120.1
N2—C17—H17123.5C15—C14—C13121.4 (3)
C8—O3—C5116.9 (2)C15—C14—H14119.3
N1—C11—C16109.5 (2)C13—C14—H14119.3
N1—C11—C12131.0 (3)C7—C6—C5118.8 (3)
C16—C11—C12119.5 (3)C7—C6—H6120.6
C5—C4—C3119.4 (3)C5—C6—H6120.6
C5—C4—H4120.3
O2—Co1—N1—C17114.1 (2)C16—N2—C17—N11.6 (3)
O2i—Co1—N1—C17−44.6 (3)C18—N2—C17—N1175.4 (3)
N1i—Co1—N1—C17−140.8 (3)C17—N1—C11—C16−0.2 (3)
O1—Co1—N1—C17104.9 (3)Co1—N1—C11—C16159.27 (18)
O1i—Co1—N1—C1712.8 (2)C17—N1—C11—C12−179.7 (3)
O2—Co1—N1—C11−40.8 (2)Co1—N1—C11—C12−20.2 (4)
O2i—Co1—N1—C11160.4 (2)N2—C16—C11—N11.1 (3)
N1i—Co1—N1—C1164.21 (19)C15—C16—C11—N1−178.7 (3)
O1—Co1—N1—C11−50.1 (3)N2—C16—C11—C12−179.3 (2)
O1i—Co1—N1—C11−142.2 (2)C15—C16—C11—C120.9 (4)
O2i—Co1—O2—C1−48.23 (18)C2—C3—C4—C50.0 (4)
N1—Co1—O2—C1−177.02 (19)C3—C2—C7—C61.0 (4)
N1i—Co1—O2—C178.4 (2)C1—C2—C7—C6177.9 (3)
O1—Co1—O2—C1−2.29 (17)C5—O3—C8—C9156.8 (3)
O1i—Co1—O2—C1−86.95 (19)C5—O3—C8—C10−26.4 (5)
O2—Co1—O1—C12.31 (17)C9—C8—C10—C9iii0.6 (6)
O2i—Co1—O1—C1162.98 (16)O3—C8—C10—C9iii−176.1 (3)
N1—Co1—O1—C113.2 (3)C3—C4—C5—C6−1.0 (4)
N1i—Co1—O1—C1−104.39 (17)C3—C4—C5—O3−178.4 (2)
O1i—Co1—O1—C1104.77 (18)C8—O3—C5—C4−86.4 (4)
C17—N2—C16—C15178.2 (3)C8—O3—C5—C696.1 (4)
C18—N2—C16—C154.4 (5)C14—C13—C12—C110.6 (5)
C17—N2—C16—C11−1.6 (3)N1—C11—C12—C13178.3 (3)
C18—N2—C16—C11−175.4 (3)C16—C11—C12—C13−1.1 (4)
Co1—O1—C1—O2−3.8 (3)C17—N2—C18—C1940.2 (4)
Co1—O1—C1—C2175.3 (2)C16—N2—C18—C19−147.2 (3)
Co1—O2—C1—O14.4 (3)C19ii—C19—C18—N2179.41 (19)
Co1—O2—C1—C2−174.77 (19)N2—C16—C15—C14−179.9 (3)
O1—C1—C2—C7152.1 (3)C11—C16—C15—C14−0.1 (4)
O2—C1—C2—C7−28.8 (4)C10—C8—C9—C10iii−0.6 (6)
O1—C1—C2—C3−31.1 (4)O3—C8—C9—C10iii176.4 (3)
O2—C1—C2—C3148.1 (3)C16—C15—C14—C13−0.4 (5)
C7—C2—C3—C40.0 (4)C12—C13—C14—C150.2 (5)
C1—C2—C3—C4−176.9 (2)C2—C7—C6—C5−2.0 (5)
C11—N1—C17—N2−0.8 (3)C4—C5—C6—C72.0 (5)
Co1—N1—C17—N2−159.67 (18)O3—C5—C6—C7179.4 (3)
  2 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.  Novel pb and zn coordination polymers: synthesis, molecular structures, and third-order nonlinear optical properties.

Authors:  Xiangru Meng; Yinglin Song; Hongwei Hou; Yaoting Fan; Gang Li; Yu Zhu
Journal:  Inorg Chem       Date:  2003-02-24       Impact factor: 5.165
  2 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.