Literature DB >> 22090825

Poly[[μ-1,4-bis-(1H-imidazol-4-yl)benzene-κN:N](μ-5-methyl-isophthalato-κO:O)cobalt(II)].

Shui-Sheng Chen1, Sen-Lin Yang, Shu-Ping Zhang.   

Abstract

In the title coordination polymer, [n class="Chemical">Co(C(9)H(6)O(4))(C(12)H(10)N(4))](n), the Co(II) atom is four-coordinated by two O atoms from two different 5-methyl-isophthalate bivalent anions and two N atoms from two different 1,4-bis-(1H-imidazol-4-yl)benzene ligands, forming a four-coordinated tetra-hedral coordination geometry. Each 5-methyl-isophthalate ligand acts as a μ(2)-bridge, linking two Co(II) atoms and forming chains which are further linked by 1,4-bis-(1H-imidazol-4-yl)benzene ligands into a two-dimensional network parallel to ([Formula: see text]01). These planes are, in turn, linked by two inter-molecular N-H⋯O inter-actions, forming a three-dimensional structure. Weak C-H⋯O hydrogen bonds are also present in the structure.

Entities:  

Year:  2011        PMID： 22090825      PMCID： PMC3212123          DOI： 10.1107/S1600536811025657

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


Related literature

For background to mixed inorganic-organic hybrid materials, see: Kitagawa & Kondo (1998 ▶). For examples with mixed organic and N-containing ligands, see: Liu et al. (2007 ▶); Chen et al. (2010 ▶).

Experimental

Crystal data

[Co(C9H6O4)(C12n class="Species">H10N4)] M = 447.31 Monoclinic, a = 7.4608 (5) Å b = 13.8212 (10) Å c = 17.8629 (13) Å β = 90.451 (1)° V = 1841.9 (2) Å3 Z = 4 Mo Kα radiation μ = 0.97 mm−1 T = 296 K 0.22 × 0.18 × 0.13 mm

Data collection

Bruker SMART APEXII CCD diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.815, T max = 0.884 16427 measured reflections 4210 independent reflections 3540 reflections with I > 2σ(I) R int = 0.032

Refinement

R[F 2 > 2σ(F 2)] = 0.031 wR(F 2) = 0.100 S = 1.12 4210 reflections 272 parameters H-atom parameters constrained Δρmax = 0.45 e Å−3 Δρmin = −0.34 e Å−3 Data collection: APEX2 (Bruker, 2003 ▶); cell refinement: SAINT (Bruker, 2003 ▶); 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) global, I. DOI: 10.1107/S1600536811025657/bg2404sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811025657/bg2404Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Co(C9H6O4)(C12H10N4)]F(000) = 916
Mr = 447.31Dx = 1.613 Mg m−3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 5943 reflections
a = 7.4608 (5) Åθ = 2.2–27.5°
b = 13.8212 (10) ŵ = 0.97 mm−1
c = 17.8629 (13) ÅT = 296 K
β = 90.451 (1)°Block, purple
V = 1841.9 (2) Å30.22 × 0.18 × 0.13 mm
Z = 4
Bruker SMART APEXII CCD diffractometer4210 independent reflections
Radiation source: fine-focus sealed tube3540 reflections with I > 2σ(I)
graphiteRint = 0.032
phi and ω scansθmax = 27.5°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)h = −9→9
Tmin = 0.815, Tmax = 0.884k = −17→17
16427 measured reflectionsl = −23→23
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.100H-atom parameters constrained
S = 1.12w = 1/[σ2(Fo2) + (0.0533P)2 + 0.5242P] where P = (Fo2 + 2Fc2)/3
4210 reflections(Δ/σ)max = 0.010
272 parametersΔρmax = 0.45 e Å−3
0 restraintsΔρmin = −0.34 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
Co10.54880 (4)0.195950 (18)0.350426 (14)0.02058 (10)
C10.7795 (3)0.12914 (15)0.66061 (11)0.0255 (4)
H10.81860.14890.70780.031*
C20.6298 (3)0.17243 (15)0.62840 (11)0.0266 (4)
H20.56850.22000.65470.032*
C30.5697 (3)0.14555 (14)0.55695 (11)0.0226 (4)
C40.6616 (3)0.07175 (14)0.52012 (11)0.0238 (4)
H40.62350.05240.47280.029*
C50.8076 (3)0.02726 (14)0.55266 (11)0.0241 (4)
H50.8643−0.02290.52750.029*
C60.8721 (3)0.05623 (14)0.62299 (10)0.0218 (4)
C70.4104 (3)0.18914 (13)0.52141 (11)0.0231 (4)
C80.2542 (3)0.21709 (16)0.55384 (12)0.0295 (5)
H80.22850.21650.60470.035*
C90.2298 (3)0.23532 (15)0.43242 (11)0.0268 (4)
H90.18220.25030.38560.032*
C101.0349 (3)0.00981 (14)0.65210 (10)0.0220 (4)
C111.1089 (3)−0.07682 (14)0.63344 (11)0.0244 (4)
H111.0566−0.12200.60150.029*
C121.2952 (3)−0.00842 (15)0.70919 (11)0.0279 (4)
H121.39490.00410.73920.033*
C130.1442 (3)0.10168 (13)0.19263 (10)0.0219 (4)
C14−0.0230 (3)0.11928 (14)0.16014 (11)0.0248 (4)
H14−0.08100.17750.16970.030*
C15−0.1051 (3)0.05121 (15)0.11349 (11)0.0265 (4)
C16−0.0144 (3)−0.03479 (15)0.09966 (11)0.0270 (4)
H16−0.0651−0.07980.06710.032*
C170.1502 (3)−0.05523 (14)0.13329 (11)0.0230 (4)
C180.2293 (3)0.01403 (14)0.17953 (11)0.0234 (4)
H180.33990.00150.20180.028*
C19−0.2909 (3)0.06834 (19)0.08092 (15)0.0419 (6)
H19A−0.33090.01100.05540.063*
H19B−0.28680.12130.04620.063*
H19C−0.37240.08350.12060.063*
C200.2386 (3)−0.15191 (15)0.12306 (11)0.0251 (4)
C210.2327 (3)0.17620 (14)0.24256 (11)0.0237 (4)
N10.3928 (2)0.20055 (12)0.44391 (9)0.0231 (4)
N20.1423 (3)0.24621 (13)0.49691 (10)0.0295 (4)
H2A0.03480.26770.50180.035*
N31.1559 (2)0.05179 (12)0.70134 (9)0.0258 (4)
H31.14380.10690.72310.031*
N41.2734 (2)−0.08794 (12)0.66891 (9)0.0244 (4)
O10.3807 (2)0.14966 (11)0.27237 (9)0.0342 (4)
O20.1604 (2)0.25623 (10)0.25192 (9)0.0353 (4)
O30.1867 (2)−0.21003 (11)0.07470 (9)0.0337 (4)
O40.3683 (2)−0.17173 (11)0.16856 (9)0.0324 (4)
U11U22U33U12U13U23
Co10.01940 (16)0.01927 (15)0.02303 (15)0.00030 (10)−0.00299 (10)0.00033 (9)
C10.0277 (11)0.0262 (10)0.0225 (9)0.0019 (9)−0.0044 (8)−0.0028 (7)
C20.0287 (12)0.0236 (9)0.0273 (10)0.0052 (9)−0.0016 (8)−0.0029 (8)
C30.0212 (10)0.0221 (9)0.0246 (9)0.0009 (8)−0.0017 (7)0.0037 (7)
C40.0232 (10)0.0266 (10)0.0216 (9)−0.0009 (8)−0.0033 (7)−0.0009 (7)
C50.0231 (10)0.0253 (10)0.0240 (9)0.0030 (8)−0.0002 (8)−0.0028 (7)
C60.0199 (10)0.0219 (9)0.0235 (9)0.0000 (8)−0.0016 (7)0.0036 (7)
C70.0249 (11)0.0207 (9)0.0237 (9)0.0000 (8)−0.0022 (8)0.0017 (7)
C80.0290 (12)0.0325 (11)0.0268 (10)0.0061 (9)−0.0003 (9)0.0023 (8)
C90.0252 (11)0.0277 (10)0.0275 (10)0.0043 (9)−0.0028 (8)0.0032 (8)
C100.0210 (10)0.0239 (9)0.0211 (9)0.0003 (8)−0.0020 (7)0.0019 (7)
C110.0206 (10)0.0252 (9)0.0272 (9)0.0014 (8)−0.0043 (8)−0.0016 (8)
C120.0241 (11)0.0303 (10)0.0292 (10)0.0013 (9)−0.0077 (8)−0.0005 (8)
C130.0237 (11)0.0202 (9)0.0217 (9)−0.0015 (8)−0.0030 (7)0.0023 (7)
C140.0244 (11)0.0200 (9)0.0299 (10)0.0033 (8)−0.0034 (8)0.0016 (7)
C150.0223 (11)0.0279 (10)0.0294 (10)−0.0009 (9)−0.0068 (8)0.0028 (8)
C160.0265 (11)0.0244 (10)0.0299 (10)−0.0021 (9)−0.0071 (8)−0.0032 (8)
C170.0242 (11)0.0208 (9)0.0241 (9)0.0000 (8)−0.0029 (8)−0.0008 (7)
C180.0210 (10)0.0227 (9)0.0264 (9)0.0007 (8)−0.0057 (8)0.0002 (7)
C190.0302 (13)0.0427 (13)0.0525 (15)0.0050 (11)−0.0186 (11)−0.0027 (11)
C200.0234 (11)0.0227 (10)0.0291 (10)−0.0011 (8)0.0005 (8)−0.0004 (8)
C210.0280 (11)0.0209 (9)0.0221 (9)−0.0014 (8)−0.0038 (8)0.0016 (7)
N10.0221 (9)0.0242 (8)0.0229 (8)0.0015 (7)−0.0024 (7)0.0020 (6)
N20.0222 (9)0.0333 (10)0.0330 (9)0.0096 (8)0.0002 (7)0.0015 (7)
N30.0266 (10)0.0224 (8)0.0282 (8)0.0026 (7)−0.0059 (7)−0.0029 (7)
N40.0218 (9)0.0253 (8)0.0259 (8)0.0025 (7)−0.0045 (7)0.0002 (6)
O10.0304 (9)0.0307 (8)0.0411 (9)0.0016 (7)−0.0150 (7)−0.0095 (7)
O20.0484 (11)0.0185 (7)0.0388 (9)0.0053 (7)−0.0112 (7)−0.0024 (6)
O30.0338 (9)0.0255 (7)0.0419 (9)−0.0032 (7)−0.0028 (7)−0.0104 (6)
O40.0343 (9)0.0277 (7)0.0352 (8)0.0100 (7)−0.0077 (7)−0.0052 (6)
Co1—O4i1.9611 (15)C12—N41.323 (3)
Co1—O11.9744 (15)C12—N31.338 (3)
Co1—N4ii2.0287 (17)C12—H120.9300
Co1—N12.0438 (17)C13—C181.388 (3)
C1—C21.388 (3)C13—C141.393 (3)
C1—C61.397 (3)C13—C211.511 (3)
C1—H10.9300C14—C151.395 (3)
C2—C31.400 (3)C14—H140.9300
C2—H20.9300C15—C161.391 (3)
C3—C41.397 (3)C15—C191.517 (3)
C3—C71.472 (3)C16—C171.392 (3)
C4—C51.375 (3)C16—H160.9300
C4—H40.9300C17—C181.392 (3)
C5—C61.400 (3)C17—C201.502 (3)
C5—H50.9300C18—H180.9300
C6—C101.465 (3)C19—H19A0.9600
C7—C81.361 (3)C19—H19B0.9600
C7—N11.398 (2)C19—H19C0.9600
C8—N21.371 (3)C20—O31.239 (2)
C8—H80.9300C20—O41.288 (3)
C9—N11.323 (3)C21—O21.242 (2)
C9—N21.337 (3)C21—O11.276 (3)
C9—H90.9300N2—H2A0.8600
C10—C111.361 (3)N3—H30.8600
C10—N31.383 (3)N4—Co1ii2.0287 (17)
C11—N41.385 (3)O4—Co1iii1.9611 (15)
C11—H110.9300
O4i—Co1—O1112.31 (7)C18—C13—C21119.74 (18)
O4i—Co1—N4ii116.69 (7)C14—C13—C21120.84 (18)
O1—Co1—N4ii93.09 (7)C13—C14—C15121.23 (19)
O4i—Co1—N1107.14 (7)C13—C14—H14119.4
O1—Co1—N1102.97 (7)C15—C14—H14119.4
N4ii—Co1—N1122.64 (7)C16—C15—C14118.06 (19)
C2—C1—C6120.74 (18)C16—C15—C19120.63 (19)
C2—C1—H1119.6C14—C15—C19121.3 (2)
C6—C1—H1119.6C15—C16—C17121.72 (19)
C1—C2—C3120.96 (19)C15—C16—H16119.1
C1—C2—H2119.5C17—C16—H16119.1
C3—C2—H2119.5C16—C17—C18118.98 (18)
C4—C3—C2117.93 (19)C16—C17—C20120.98 (18)
C4—C3—C7119.58 (17)C18—C17—C20119.98 (18)
C2—C3—C7122.44 (18)C13—C18—C17120.52 (19)
C5—C4—C3121.17 (18)C13—C18—H18119.7
C5—C4—H4119.4C17—C18—H18119.7
C3—C4—H4119.4C15—C19—H19A109.5
C4—C5—C6121.12 (18)C15—C19—H19B109.5
C4—C5—H5119.4H19A—C19—H19B109.5
C6—C5—H5119.4C15—C19—H19C109.5
C1—C6—C5118.01 (18)H19A—C19—H19C109.5
C1—C6—C10123.85 (17)H19B—C19—H19C109.5
C5—C6—C10118.13 (18)O3—C20—O4122.05 (19)
C8—C7—N1108.41 (19)O3—C20—C17121.79 (19)
C8—C7—C3128.57 (19)O4—C20—C17116.14 (17)
N1—C7—C3122.82 (18)O2—C21—O1125.10 (19)
C7—C8—N2106.62 (19)O2—C21—C13119.87 (19)
C7—C8—H8126.7O1—C21—C13115.03 (17)
N2—C8—H8126.7C9—N1—C7105.86 (17)
N1—C9—N2111.22 (18)C9—N1—Co1114.42 (13)
N1—C9—H9124.4C7—N1—Co1139.11 (15)
N2—C9—H9124.4C9—N2—C8107.89 (18)
C11—C10—N3105.12 (17)C9—N2—H2A126.1
C11—C10—C6129.41 (18)C8—N2—H2A126.1
N3—C10—C6125.24 (18)C12—N3—C10107.96 (17)
C10—C11—N4110.19 (18)C12—N3—H3126.0
C10—C11—H11124.9C10—N3—H3126.0
N4—C11—H11124.9C12—N4—C11105.15 (17)
N4—C12—N3111.57 (18)C12—N4—Co1ii128.76 (15)
N4—C12—H12124.2C11—N4—Co1ii125.59 (13)
N3—C12—H12124.2C21—O1—Co1138.10 (14)
C18—C13—C14119.42 (18)C20—O4—Co1iii109.00 (13)
C6—C1—C2—C3−1.2 (3)C18—C17—C20—O3−169.7 (2)
C1—C2—C3—C42.0 (3)C16—C17—C20—O4−165.3 (2)
C1—C2—C3—C7179.3 (2)C18—C17—C20—O411.9 (3)
C2—C3—C4—C5−0.5 (3)C18—C13—C21—O2177.05 (19)
C7—C3—C4—C5−177.92 (19)C14—C13—C21—O2−3.7 (3)
C3—C4—C5—C6−1.8 (3)C18—C13—C21—O1−3.0 (3)
C2—C1—C6—C5−1.1 (3)C14—C13—C21—O1176.23 (19)
C2—C1—C6—C10177.6 (2)N2—C9—N1—C7−0.4 (2)
C4—C5—C6—C12.5 (3)N2—C9—N1—Co1−173.18 (14)
C4—C5—C6—C10−176.18 (19)C8—C7—N1—C90.6 (2)
C4—C3—C7—C8140.6 (2)C3—C7—N1—C9175.72 (18)
C2—C3—C7—C8−36.7 (3)C8—C7—N1—Co1170.50 (16)
C4—C3—C7—N1−33.6 (3)C3—C7—N1—Co1−14.3 (3)
C2—C3—C7—N1149.1 (2)O4i—Co1—N1—C976.95 (16)
N1—C7—C8—N2−0.5 (2)O1—Co1—N1—C9−41.65 (16)
C3—C7—C8—N2−175.31 (19)N4ii—Co1—N1—C9−143.96 (14)
C1—C6—C10—C11159.7 (2)O4i—Co1—N1—C7−92.4 (2)
C5—C6—C10—C11−21.6 (3)O1—Co1—N1—C7148.99 (19)
C1—C6—C10—N3−26.5 (3)N4ii—Co1—N1—C746.7 (2)
C5—C6—C10—N3152.1 (2)N1—C9—N2—C80.1 (3)
N3—C10—C11—N4−1.1 (2)C7—C8—N2—C90.3 (2)
C6—C10—C11—N4173.60 (19)N4—C12—N3—C10−0.6 (2)
C18—C13—C14—C15−1.3 (3)C11—C10—N3—C121.0 (2)
C21—C13—C14—C15179.49 (18)C6—C10—N3—C12−173.96 (19)
C13—C14—C15—C16−0.6 (3)N3—C12—N4—C11−0.1 (2)
C13—C14—C15—C19177.2 (2)N3—C12—N4—Co1ii172.10 (14)
C14—C15—C16—C172.6 (3)C10—C11—N4—C120.8 (2)
C19—C15—C16—C17−175.2 (2)C10—C11—N4—Co1ii−171.73 (14)
C15—C16—C17—C18−2.7 (3)O2—C21—O1—Co110.4 (4)
C15—C16—C17—C20174.58 (19)C13—C21—O1—Co1−169.49 (15)
C14—C13—C18—C171.2 (3)O4i—Co1—O1—C21−55.5 (2)
C21—C13—C18—C17−179.59 (18)N4ii—Co1—O1—C21−176.1 (2)
C16—C17—C18—C130.8 (3)N1—Co1—O1—C2159.4 (2)
C20—C17—C18—C13−176.52 (18)O3—C20—O4—Co1iii−2.4 (3)
C16—C17—C20—O313.1 (3)C17—C20—O4—Co1iii176.03 (14)
D—H···AD—HH···AD···AD—H···A
N2—H2A···O3iv0.862.162.825 (3)134
N3—H3···O2v0.861.962.803 (2)165
C9—H9···O20.932.393.274 (3)158
C11—H11···O3vi0.932.563.182 (3)124
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯AD⋯AD—H⋯A
N2—H2A⋯O3i0.862.162.825 (3)134
N3—H3⋯O2ii0.861.962.803 (2)165
C9—H9⋯O20.932.393.274 (3)158
C11—H11⋯O3iii0.932.563.182 (3)124

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

  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.  Syntheses and characterization of six coordination polymers of zinc(II) and cobalt(II) with 1,3,5-benzenetricarboxylate anion and bis(imidazole) ligands.

Authors:  Ying-Ying Liu; Jian-Fang Ma; Jin Yang; Zhong-Min Su
Journal:  Inorg Chem       Date:  2007-03-15       Impact factor: 5.165
  2 in total
  1 in total

1.  catena-Poly[[aqua-[1,4-bis-(1H-imidazol-4-yl)benzene]cadmium]-μ(3)-5-methyl-isophthalato].

Authors:  Sen-Lin Yang; De-Hai Wang; Shui-Sheng Chen
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2011-08-02
  1 in total

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