Literature DB >> 22090908

Bis[2-(2-fur-yl)-1-(2-furylmeth-yl)-1H-benzimidazole-κN]diiodidocadmium.

Huai-Xia Yang1, Xia Wang, Cai-Xia Xie, Xiao-Fei Li, Yan-Ju Liu.   

Abstract

In the title complex, [CdI(2)(C(16)H(12)N(2)O(2))(2)], the Cd(II) atom is located on a twofold rotation axis and is four-coordinated by two N atoms from symmetry-related 2-(2-fur-yl)-1-(2-furyl-meth-yl)-1H-benzimidazole ligands and two I atoms in a distorted tetra-hedral configuration. The benzimidazole rings in adjacent mol-ecules are parallel, with an average inter-planar distance of 3.486 Å. The I atom is disordered over two sites in a 0.85 (5):0.15 (5) ratio.

Entities:  

Year:  2011        PMID： 22090908      PMCID： PMC3212251          DOI： 10.1107/S1600536811029321

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


Related literature

For background to benzimidazole and its derivatives, see: Shi et al. (2010 ▶); Yang et al. (2008 ▶). For related structures containing cadmium, see: Wang et al. (2010 ▶); Zhai et al. (2006 ▶).

Experimental

Crystal data

[CdI2(C16H12N2O2)2] M = 894.75 Monoclinic, a = 18.140 (4) Å b = 10.582 (2) Å c = 18.507 (4) Å β = 115.02 (3)° V = 3219.2 (14) Å3 Z = 4 Mo Kα radiation μ = 2.64 mm−1 T = 293 K 0.18 × 0.16 × 0.15 mm

Data collection

Rigaku Saturn diffractometer Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2006 ▶) T min = 0.648, T max = 0.693 10971 measured reflections 2993 independent reflections 2595 reflections with I > 2σ(I) R int = 0.028

Refinement

R[F 2 > 2σ(F 2)] = 0.039 wR(F 2) = 0.085 S = 1.10 2993 reflections 205 parameters H-atom parameters constrained Δρmax = 0.64 e Å−3 Δρmin = −0.45 e Å−3 Data collection: CrystalClear (Rigaku/MSC, 2006 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; 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) global, I. DOI: 10.1107/S1600536811029321/wm2505sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811029321/wm2505Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[CdI2(C16H12N2O2)2]F(000) = 1720
Mr = 894.75Dx = 1.846 Mg m−3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 4174 reflections
a = 18.140 (4) Åθ = 2.3–27.9°
b = 10.582 (2) ŵ = 2.64 mm−1
c = 18.507 (4) ÅT = 293 K
β = 115.02 (3)°Prism, light yellow
V = 3219.2 (14) Å30.18 × 0.16 × 0.15 mm
Z = 4
Rigaku Saturn diffractometer2993 independent reflections
Radiation source: fine-focus sealed tube2595 reflections with I > 2σ(I)
graphiteRint = 0.028
Detector resolution: 28.5714 pixels mm-1θmax = 25.5°, θmin = 2.3°
ω scansh = −18→21
Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2006)k = −9→12
Tmin = 0.648, Tmax = 0.693l = −22→22
10971 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)] = 0.039Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.085H-atom parameters constrained
S = 1.10w = 1/[σ2(Fo2) + (0.0357P)2 + 4.2457P] where P = (Fo2 + 2Fc2)/3
2993 reflections(Δ/σ)max = 0.001
205 parametersΔρmax = 0.64 e Å−3
0 restraintsΔρmin = −0.45 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*/UeqOcc. (<1)
Cd10.50000.58735 (4)0.25000.04815 (16)
I10.6326 (2)0.7359 (4)0.26829 (19)0.0695 (6)0.85 (5)
I1'0.615 (5)0.752 (5)0.261 (2)0.089 (7)0.15 (5)
N10.4753 (2)0.4731 (3)0.1385 (2)0.0429 (8)
N20.4699 (2)0.3215 (3)0.0528 (2)0.0483 (9)
C10.4236 (2)0.5121 (4)0.0618 (2)0.0426 (10)
C20.3808 (3)0.6239 (4)0.0347 (3)0.0491 (11)
H2A0.38300.68790.07000.059*
C30.3349 (3)0.6371 (5)−0.0462 (3)0.0555 (12)
H3A0.30600.7115−0.06580.067*
C40.3310 (3)0.5417 (5)−0.0990 (3)0.0601 (13)
H4A0.29920.5534−0.15320.072*
C50.3730 (3)0.4300 (5)−0.0734 (3)0.0552 (12)
H5A0.37060.3660−0.10880.066*
C60.4192 (2)0.4180 (4)0.0081 (3)0.0439 (10)
C70.5015 (2)0.3599 (4)0.1300 (3)0.0459 (10)
C80.5590 (3)0.2866 (5)0.1956 (3)0.0529 (11)
C90.5687 (3)0.1627 (4)0.2070 (3)0.0599 (13)
H9A0.53850.10010.17160.072*
C100.6321 (4)0.1441 (7)0.2812 (4)0.092 (2)
H10A0.65310.06630.30380.111*
C110.6575 (4)0.2548 (8)0.3144 (4)0.098 (2)
H11A0.69890.26840.36490.118*
C120.4852 (3)0.2042 (4)0.0182 (3)0.0571 (12)
H12A0.53420.16430.05670.068*
H12B0.49400.2250−0.02860.068*
C130.4164 (3)0.1140 (4)−0.0046 (3)0.0574 (12)
C140.3614 (4)0.0757 (5)−0.0735 (4)0.0829 (18)
H14A0.35710.0986−0.12360.099*
C150.3092 (4)−0.0087 (6)−0.0563 (5)0.102 (2)
H15A0.2630−0.0486−0.09320.123*
C160.3386 (5)−0.0187 (7)0.0207 (5)0.109 (3)
H16A0.3171−0.06910.04820.131*
O10.6113 (3)0.3501 (4)0.2604 (3)0.0905 (12)
O20.4063 (3)0.0562 (4)0.0554 (3)0.0995 (14)
U11U22U33U12U13U23
Cd10.0569 (3)0.0407 (3)0.0372 (2)0.0000.0104 (2)0.000
I10.0791 (13)0.0742 (10)0.0499 (11)−0.0321 (6)0.0220 (8)−0.0089 (5)
I1'0.125 (16)0.069 (7)0.079 (7)−0.051 (10)0.049 (8)−0.021 (5)
N10.048 (2)0.040 (2)0.0411 (19)−0.0022 (16)0.0185 (16)−0.0024 (15)
N20.049 (2)0.040 (2)0.059 (2)−0.0091 (17)0.0264 (19)−0.0103 (18)
C10.040 (2)0.044 (2)0.042 (2)−0.0093 (19)0.0159 (19)0.0011 (19)
C20.055 (3)0.043 (2)0.050 (3)−0.004 (2)0.023 (2)0.002 (2)
C30.051 (3)0.057 (3)0.048 (3)−0.004 (2)0.011 (2)0.008 (2)
C40.059 (3)0.074 (3)0.041 (3)−0.014 (3)0.015 (2)0.004 (2)
C50.054 (3)0.065 (3)0.046 (3)−0.019 (2)0.020 (2)−0.014 (2)
C60.041 (2)0.043 (2)0.050 (2)−0.0093 (19)0.021 (2)−0.002 (2)
C70.043 (2)0.042 (2)0.056 (3)−0.0026 (19)0.024 (2)0.002 (2)
C80.049 (3)0.057 (3)0.053 (3)−0.001 (2)0.021 (2)0.000 (2)
C90.070 (3)0.033 (3)0.067 (3)0.003 (2)0.020 (3)−0.002 (2)
C100.089 (5)0.081 (5)0.102 (5)0.038 (4)0.036 (4)0.037 (4)
C110.067 (4)0.143 (7)0.064 (4)−0.003 (4)0.006 (3)0.015 (4)
C120.062 (3)0.046 (3)0.075 (3)−0.011 (2)0.041 (3)−0.015 (2)
C130.067 (3)0.040 (3)0.076 (3)−0.010 (2)0.040 (3)−0.011 (2)
C140.092 (4)0.053 (3)0.080 (4)−0.014 (3)0.013 (3)0.006 (3)
C150.074 (4)0.058 (4)0.136 (7)−0.025 (3)0.006 (4)−0.012 (4)
C160.108 (6)0.095 (5)0.139 (7)−0.054 (5)0.066 (6)−0.031 (5)
O10.101 (3)0.087 (3)0.081 (3)−0.009 (2)0.036 (3)−0.006 (2)
O20.121 (4)0.099 (3)0.091 (3)−0.055 (3)0.058 (3)−0.031 (3)
Cd1—N12.267 (3)C7—C81.446 (6)
Cd1—N1i2.267 (3)C8—C91.328 (6)
Cd1—I1'i2.67 (3)C8—O11.351 (6)
Cd1—I1'2.67 (3)C9—C101.383 (8)
Cd1—I1i2.772 (4)C9—H9A0.9300
Cd1—I12.772 (4)C10—C111.312 (9)
N1—C71.323 (5)C10—H10A0.9300
N1—C11.393 (5)C11—O11.419 (8)
N2—C71.356 (5)C11—H11A0.9300
N2—C61.390 (5)C12—C131.482 (6)
N2—C121.476 (5)C12—H12A0.9700
C1—C61.386 (6)C12—H12B0.9700
C1—C21.387 (6)C13—C141.307 (7)
C2—C31.379 (6)C13—O21.348 (6)
C2—H2A0.9300C14—C151.432 (8)
C3—C41.386 (7)C14—H14A0.9300
C3—H3A0.9300C15—C161.297 (10)
C4—C51.378 (7)C15—H15A0.9300
C4—H4A0.9300C16—O21.371 (7)
C5—C61.387 (6)C16—H16A0.9300
C5—H5A0.9300
N1—Cd1—N1i115.51 (17)C1—C6—N2106.2 (4)
N1—Cd1—I1'i115.7 (13)C5—C6—N2131.2 (4)
N1i—Cd1—I1'i105.3 (6)N1—C7—N2112.6 (4)
N1—Cd1—I1'105.3 (6)N1—C7—C8123.5 (4)
N1i—Cd1—I1'115.7 (13)N2—C7—C8123.8 (4)
I1'i—Cd1—I1'98 (4)C9—C8—O1110.7 (5)
N1—Cd1—I1i111.36 (12)C9—C8—C7131.5 (5)
N1i—Cd1—I1i103.96 (12)O1—C8—C7117.7 (4)
I1'i—Cd1—I1i6.6 (19)C8—C9—C10107.3 (5)
I1'—Cd1—I1i104.6 (18)C8—C9—H9A126.4
N1—Cd1—I1103.96 (12)C10—C9—H9A126.4
N1i—Cd1—I1111.36 (12)C11—C10—C9108.6 (5)
I1'i—Cd1—I1104.6 (18)C11—C10—H10A125.7
I1'—Cd1—I16.6 (18)C9—C10—H10A125.7
I1i—Cd1—I1110.9 (2)C10—C11—O1108.6 (6)
C7—N1—C1105.5 (3)C10—C11—H11A125.7
C7—N1—Cd1130.5 (3)O1—C11—H11A125.7
C1—N1—Cd1123.9 (3)N2—C12—C13112.1 (4)
C7—N2—C6106.6 (3)N2—C12—H12A109.2
C7—N2—C12129.5 (4)C13—C12—H12A109.2
C6—N2—C12123.9 (4)N2—C12—H12B109.2
C6—C1—C2120.0 (4)C13—C12—H12B109.2
C6—C1—N1109.1 (4)H12A—C12—H12B107.9
C2—C1—N1130.9 (4)C14—C13—O2110.4 (5)
C3—C2—C1117.9 (4)C14—C13—C12132.9 (5)
C3—C2—H2A121.1O2—C13—C12116.7 (5)
C1—C2—H2A121.1C13—C14—C15106.3 (6)
C2—C3—C4121.3 (5)C13—C14—H14A126.8
C2—C3—H3A119.3C15—C14—H14A126.8
C4—C3—H3A119.3C16—C15—C14107.0 (6)
C5—C4—C3121.7 (4)C16—C15—H15A126.5
C5—C4—H4A119.1C14—C15—H15A126.5
C3—C4—H4A119.1C15—C16—O2109.7 (6)
C4—C5—C6116.4 (4)C15—C16—H16A125.1
C4—C5—H5A121.8O2—C16—H16A125.1
C6—C5—H5A121.8C8—O1—C11104.8 (5)
C1—C6—C5122.6 (4)C13—O2—C16106.5 (5)
N1i—Cd1—N1—C7−29.6 (3)Cd1—N1—C7—N2177.3 (3)
I1'i—Cd1—N1—C7−153.3 (16)C1—N1—C7—C8178.2 (4)
I1'—Cd1—N1—C799.3 (19)Cd1—N1—C7—C8−4.0 (6)
I1i—Cd1—N1—C7−147.9 (3)C6—N2—C7—N10.0 (5)
I1—Cd1—N1—C792.7 (4)C12—N2—C7—N1178.3 (4)
N1i—Cd1—N1—C1147.9 (3)C6—N2—C7—C8−178.7 (4)
I1'i—Cd1—N1—C124.3 (16)C12—N2—C7—C8−0.4 (7)
I1'—Cd1—N1—C1−83.1 (19)N1—C7—C8—C9149.8 (5)
I1i—Cd1—N1—C129.6 (3)N2—C7—C8—C9−31.7 (8)
I1—Cd1—N1—C1−89.8 (3)N1—C7—C8—O1−26.6 (6)
C7—N1—C1—C60.9 (4)N2—C7—C8—O1152.0 (4)
Cd1—N1—C1—C6−177.2 (3)O1—C8—C9—C10−2.2 (6)
C7—N1—C1—C2−178.1 (4)C7—C8—C9—C10−178.7 (5)
Cd1—N1—C1—C23.9 (6)C8—C9—C10—C112.2 (7)
C6—C1—C2—C3−0.2 (6)C9—C10—C11—O1−1.3 (8)
N1—C1—C2—C3178.7 (4)C7—N2—C12—C13104.9 (5)
C1—C2—C3—C40.4 (7)C6—N2—C12—C13−77.1 (5)
C2—C3—C4—C5−0.4 (7)N2—C12—C13—C14109.2 (7)
C3—C4—C5—C60.2 (7)N2—C12—C13—O2−71.6 (6)
C2—C1—C6—C50.0 (6)O2—C13—C14—C153.2 (7)
N1—C1—C6—C5−179.1 (4)C12—C13—C14—C15−177.6 (5)
C2—C1—C6—N2178.2 (4)C13—C14—C15—C16−2.7 (8)
N1—C1—C6—N2−0.9 (4)C14—C15—C16—O21.2 (9)
C4—C5—C6—C10.0 (6)C9—C8—O1—C111.4 (6)
C4—C5—C6—N2−177.7 (4)C7—C8—O1—C11178.5 (5)
C7—N2—C6—C10.6 (4)C10—C11—O1—C80.0 (7)
C12—N2—C6—C1−177.8 (4)C14—C13—O2—C16−2.5 (7)
C7—N2—C6—C5178.6 (4)C12—C13—O2—C16178.2 (5)
C12—N2—C6—C50.2 (7)C15—C16—O2—C130.6 (8)
C1—N1—C7—N2−0.5 (4)
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1.  Coordination of 1-methyl-1,3-dihydro-2H-benzimidazole-2-selone to zinc and cadmium: Monotonic and non-monotonic bond length variations for [H(sebenzimMe)]2MCl2 complexes (M = Zn, Cd, Hg).

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2.  Di-bromido-bis-(2-methyl-1H-benzimidazole-κN (3))cadmium.

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