Literature DB >> 21522919

catena-Poly[[bis-[2-(2-pyrid-yl)-1-H-imidazole-κN,N]cadmium]-μ-benzene-1,3-dicarboxyl-ato-κO:O].

Chun-Jiang Li, Jing-Mei Lu, Fan Tu, Jing-Ying Chen, Yu-Jia Li.   

Abstract

In the title coordinaltion polymer, [Cd(C(8)H(4)O(4))(C(8)H(7)N(3))(2)](n), the Cd(II) atom, lying on a twofold rotation axis, is six-coordinated by two carboxyl-ate O atoms from two benzene-1,3-dicarboxyl-ate (m-BDC) ligands and four N atoms from two chelating 2-(2-pyrid-yl)imidazole mol-ecules, forming a slightly distorted octa-hedral geometry. The m-BDC ligand is located over a twofold rotation axis. The Cd(II) atoms are bridged by the m-BDC ligands, leading to a wave-shaped chain structure along [010]. N-H⋯O hydrogen bonds connect the chains.

Entities:  

Year:  2011        PMID： 21522919      PMCID： PMC3051460          DOI： 10.1107/S1600536811001243

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


Related literature

For general background to metal-organic frameworks, see: Chen et al. (2009 ▶); Rosi et al. (2003 ▶); Su et al. (2004 ▶); Xiao et al. (2006 ▶). For compounds based on benzene-1,3-dicarboxylate ligands, see: Banerjee et al. (2008 ▶); Che et al. (2009 ▶); Clegg & Russo (2009 ▶); Li et al. (2008 ▶); Su et al. (2009 ▶); Zhao (2008 ▶).

Experimental

Crystal data

[Cd(C8H4O4)(C8H7N3)2] M = 566.85 Orthorhombic, a = 8.720 (5) Å b = 20.102 (4) Å c = 13.483 (5) Å V = 2363.4 (17) Å3 Z = 4 Mo Kα radiation μ = 0.97 mm−1 T = 293 K 0.10 × 0.08 × 0.06 mm

Data collection

Bruker APEX CCD diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.911, T max = 0.944 11996 measured reflections 2330 independent reflections 1298 reflections with I > 2σ(I) R int = 0.060

Refinement

R[F 2 > 2σ(F 2)] = 0.034 wR(F 2) = 0.100 S = 1.00 2330 reflections 164 parameters 75 restraints H atoms treated by a mixture of independent and constrained refinement Δρmax = 0.39 e Å−3 Δρmin = −0.69 e Å−3 Data collection: SMART (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 ▶) and DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: SHELXTL. Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536811001243/hy2397sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536811001243/hy2397Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Cd(C8H4O4)(C8H7N3)2]F(000) = 1136
Mr = 566.85Dx = 1.593 Mg m−3Dm = 1.593 Mg m−3Dm measured by not measured
Orthorhombic, PnnaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2a 2bcCell parameters from 2329 reflections
a = 8.720 (5) Åθ = 2.0–52.0°
b = 20.102 (4) ŵ = 0.97 mm−1
c = 13.483 (5) ÅT = 293 K
V = 2363.4 (17) Å3Block, colorless
Z = 40.10 × 0.08 × 0.06 mm
Bruker APEX CCD diffractometer2330 independent reflections
Radiation source: fine-focus sealed tube1298 reflections with I > 2σ(I)
graphiteRint = 0.060
φ and ω scansθmax = 26.0°, θmin = 1.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)h = −10→10
Tmin = 0.911, Tmax = 0.944k = −21→24
11996 measured reflectionsl = −16→16
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.034Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.100H atoms treated by a mixture of independent and constrained refinement
S = 1.00w = 1/[σ2(Fo2) + (0.051P)2] where P = (Fo2 + 2Fc2)/3
2330 reflections(Δ/σ)max < 0.001
164 parametersΔρmax = 0.39 e Å−3
75 restraintsΔρmin = −0.69 e Å−3
xyzUiso*/Ueq
Cd10.96428 (5)0.25000.75000.05598 (19)
O11.1284 (4)0.33138 (14)0.7049 (2)0.0738 (8)
C21.2020 (5)0.44358 (18)0.6952 (3)0.0589 (10)
O21.1291 (4)0.39000 (15)0.8440 (2)0.0883 (10)
C90.7428 (5)0.1504 (2)0.6230 (4)0.0691 (12)
C31.25000.50000.7444 (4)0.0549 (13)
H31.25000.50000.81330.066*
N30.7725 (5)0.16257 (19)0.7191 (3)0.0692 (10)
N20.7945 (5)0.1991 (2)0.4546 (3)0.0759 (12)
C130.7096 (7)0.1223 (3)0.7857 (4)0.0919 (16)
H130.72930.13000.85250.110*
N10.9098 (5)0.24430 (17)0.5842 (3)0.0673 (10)
C80.8139 (5)0.1966 (2)0.5556 (3)0.0621 (11)
C60.9516 (6)0.2781 (3)0.4998 (4)0.0769 (15)
H61.01770.31440.49800.092*
C11.1489 (6)0.3835 (2)0.7533 (3)0.0630 (9)
C41.2024 (6)0.4443 (2)0.5936 (3)0.0934 (15)
H41.17020.40700.55870.112*
C100.6521 (6)0.0978 (3)0.5917 (4)0.0947 (16)
H100.63440.09030.52460.114*
C110.5901 (6)0.0577 (3)0.6615 (5)0.1110 (17)
H110.52920.02180.64290.133*
C120.6178 (8)0.0702 (3)0.7606 (4)0.1049 (17)
H120.57440.04350.80940.126*
C70.8821 (8)0.2507 (3)0.4193 (4)0.0852 (15)
H70.89190.26420.35370.102*
C51.25000.50000.5431 (5)0.158 (5)
H51.25000.50000.47410.189*
H1N0.735 (6)0.174 (3)0.409 (4)0.14 (2)*
U11U22U33U12U13U23
Cd10.0763 (3)0.0434 (3)0.0482 (3)0.0000.0000.0039 (2)
O10.0959 (19)0.0469 (15)0.0786 (16)−0.0127 (15)0.0124 (16)−0.0040 (14)
C20.086 (3)0.041 (2)0.0496 (19)−0.006 (2)0.000 (2)−0.0011 (18)
O20.139 (3)0.064 (2)0.061 (2)−0.016 (2)0.000 (2)0.0127 (16)
C90.062 (3)0.063 (3)0.083 (3)0.002 (2)0.001 (3)−0.001 (3)
C30.075 (3)0.046 (3)0.045 (3)0.000 (3)0.0000.000
N30.076 (3)0.066 (2)0.066 (2)−0.011 (2)0.007 (2)0.0065 (19)
N20.094 (3)0.072 (3)0.062 (3)0.005 (2)−0.018 (2)−0.010 (2)
C130.101 (4)0.100 (4)0.075 (3)−0.020 (4)0.006 (3)0.007 (3)
N10.088 (3)0.060 (2)0.054 (2)−0.007 (2)−0.008 (2)0.0039 (19)
C80.074 (3)0.056 (3)0.057 (3)0.006 (2)−0.009 (2)−0.002 (2)
C60.106 (4)0.061 (3)0.064 (3)−0.011 (3)−0.004 (3)0.012 (3)
C10.083 (2)0.0461 (18)0.0602 (19)−0.0035 (17)0.000 (2)−0.0019 (19)
C40.152 (4)0.071 (3)0.057 (2)−0.041 (3)0.001 (3)−0.010 (2)
C100.090 (4)0.099 (4)0.095 (4)−0.028 (3)0.000 (3)−0.003 (3)
C110.100 (4)0.125 (4)0.108 (3)−0.033 (3)0.004 (3)−0.001 (3)
C120.105 (4)0.114 (4)0.096 (3)−0.033 (4)0.005 (3)0.009 (3)
C70.121 (4)0.082 (4)0.052 (3)0.004 (4)−0.007 (3)0.014 (3)
C50.319 (13)0.108 (6)0.046 (4)−0.116 (8)0.0000.000
Cd1—O12.257 (3)C13—C121.360 (8)
Cd1—N12.288 (4)C13—H130.9300
Cd1—N32.461 (4)N1—C81.330 (5)
O1—C11.246 (5)N1—C61.376 (6)
C2—C41.370 (5)C6—C71.359 (7)
C2—C31.378 (4)C6—H60.9300
C2—C11.512 (6)C4—C51.374 (5)
O2—C11.243 (4)C4—H40.9300
C9—N31.343 (5)C10—C111.352 (7)
C9—C101.388 (6)C10—H100.9300
C9—C81.439 (6)C11—C121.380 (6)
C3—C2i1.378 (4)C11—H110.9300
C3—H30.9300C12—H120.9300
N3—C131.328 (6)C7—H70.9300
N2—C71.373 (6)C5—C4i1.374 (5)
N2—C81.374 (5)C5—H50.9300
N2—H1N0.95 (5)
O1ii—Cd1—O1101.29 (17)N3—C13—H13118.5
O1ii—Cd1—N1ii84.54 (13)C12—C13—H13118.5
O1—Cd1—N1ii111.01 (12)C8—N1—C6106.5 (4)
O1ii—Cd1—N1111.01 (12)C8—N1—Cd1116.8 (3)
O1—Cd1—N184.54 (13)C6—N1—Cd1136.8 (3)
N1ii—Cd1—N1156.0 (2)N1—C8—N2109.7 (4)
O1ii—Cd1—N387.64 (13)N1—C8—C9123.5 (4)
O1—Cd1—N3154.52 (13)N2—C8—C9126.7 (5)
N1ii—Cd1—N393.45 (13)C7—C6—N1110.0 (4)
N1—Cd1—N369.99 (13)C7—C6—H6125.0
O1ii—Cd1—N3ii154.52 (13)N1—C6—H6125.0
O1—Cd1—N3ii87.64 (13)O2—C1—O1125.7 (4)
N1ii—Cd1—N3ii69.99 (13)O2—C1—C2117.9 (4)
N1—Cd1—N3ii93.45 (13)O1—C1—C2116.4 (4)
N3—Cd1—N3ii94.41 (19)C2—C4—C5120.4 (5)
C1—O1—Cd1124.0 (3)C2—C4—H4119.8
C4—C2—C3118.1 (4)C5—C4—H4119.8
C4—C2—C1121.8 (4)C11—C10—C9118.1 (5)
C3—C2—C1120.1 (4)C11—C10—H10121.0
N3—C9—C10122.9 (4)C9—C10—H10121.0
N3—C9—C8114.1 (4)C10—C11—C12119.7 (6)
C10—C9—C8123.0 (5)C10—C11—H11120.2
C2—C3—C2i122.6 (5)C12—C11—H11120.2
C2—C3—H3118.7C13—C12—C11119.0 (5)
C2i—C3—H3118.7C13—C12—H12120.5
C13—N3—C9117.5 (4)C11—C12—H12120.5
C13—N3—Cd1127.0 (4)C6—C7—N2106.2 (4)
C9—N3—Cd1115.1 (3)C6—C7—H7126.9
C7—N2—C8107.7 (4)N2—C7—H7126.9
C7—N2—H1N119 (3)C4i—C5—C4120.5 (6)
C8—N2—H1N133 (3)C4i—C5—H5119.7
N3—C13—C12123.0 (5)C4—C5—H5119.7
O1ii—Cd1—O1—C1−109.2 (4)N3—Cd1—N1—C6177.0 (5)
N1ii—Cd1—O1—C1−20.8 (4)N3ii—Cd1—N1—C683.6 (5)
N1—Cd1—O1—C1140.4 (4)C6—N1—C8—N20.4 (5)
N3—Cd1—O1—C1142.1 (4)Cd1—N1—C8—N2−179.2 (3)
N3ii—Cd1—O1—C146.7 (4)C6—N1—C8—C9−179.4 (4)
C4—C2—C3—C2i−0.1 (3)Cd1—N1—C8—C91.1 (6)
C1—C2—C3—C2i−179.3 (4)C7—N2—C8—N1−0.1 (6)
C10—C9—N3—C13−0.8 (7)C7—N2—C8—C9179.6 (4)
C8—C9—N3—C13179.5 (4)N3—C9—C8—N14.8 (6)
C10—C9—N3—Cd1172.1 (4)C10—C9—C8—N1−175.0 (4)
C8—C9—N3—Cd1−7.6 (5)N3—C9—C8—N2−174.9 (4)
O1ii—Cd1—N3—C1364.9 (4)C10—C9—C8—N25.3 (7)
O1—Cd1—N3—C13176.6 (4)C8—N1—C6—C7−0.5 (6)
N1ii—Cd1—N3—C13−19.4 (4)Cd1—N1—C6—C7178.9 (4)
N1—Cd1—N3—C13178.3 (4)Cd1—O1—C1—O226.3 (7)
N3ii—Cd1—N3—C13−89.6 (4)Cd1—O1—C1—C2−153.4 (3)
O1ii—Cd1—N3—C9−107.2 (3)C4—C2—C1—O2−168.9 (5)
O1—Cd1—N3—C94.5 (5)C3—C2—C1—O210.2 (6)
N1ii—Cd1—N3—C9168.4 (3)C4—C2—C1—O110.9 (7)
N1—Cd1—N3—C96.2 (3)C3—C2—C1—O1−170.0 (4)
N3ii—Cd1—N3—C998.2 (3)C3—C2—C4—C50.3 (7)
C9—N3—C13—C12−0.1 (8)C1—C2—C4—C5179.4 (4)
Cd1—N3—C13—C12−172.1 (5)N3—C9—C10—C110.7 (8)
O1ii—Cd1—N1—C875.6 (3)C8—C9—C10—C11−179.6 (5)
O1—Cd1—N1—C8175.6 (3)C9—C10—C11—C120.3 (9)
N1ii—Cd1—N1—C8−52.2 (3)N3—C13—C12—C111.1 (10)
N3—Cd1—N1—C8−3.6 (3)C10—C11—C12—C13−1.2 (9)
N3ii—Cd1—N1—C8−97.1 (3)N1—C6—C7—N20.4 (6)
O1ii—Cd1—N1—C6−103.8 (5)C8—N2—C7—C6−0.2 (6)
O1—Cd1—N1—C6−3.7 (5)C2—C4—C5—C4i−0.1 (3)
N1ii—Cd1—N1—C6128.4 (5)
D—H···AD—HH···AD···AD—H···A
N2—H1N···O2iii0.95 (5)1.80 (5)2.741 (5)166 (5)
Table 1

Selected bond lengths (Å)

Cd1—O12.257 (3)
Cd1—N12.288 (4)
Cd1—N32.461 (4)
Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯AD⋯AD—H⋯A
N2—H1N⋯O2i0.95 (5)1.80 (5)2.741 (5)166 (5)

Symmetry code: (i) .

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