Literature DB >> 21582341

Di-μ-chromato-κO:O'-bis-[bis-(phenan-throline-κN,N')cadmium(II)] dihydrate.

Hai-Xing Liu, Fang-Fang Jian, Jing Wang.   

Abstract

In the title compound, [Cd(2)Cr(2)O(8)(C(12)H(8)N(2))(4)]·2H(2)O, which was obtained by hydro-thermal reaction of CdCO(3) and phenanthroline with K(2)CrO(4) at 393 K, two distorted Cd(N(4)O(2)) octa-hedra are linked through μ(2)-bridging chromate anions, forming a centrosymmetric tetra-nuclear eight-membered ring complex. The water mol-ecules link the chromate O atoms via inter-molecular O-H⋯O hydrogen bonds. These aggregates pack to a three-dimensional network through weak inter-molecular C-H⋯O and C-H⋯π hydrogen-bonding contacts.

Entities:  

Year:  2009        PMID: 21582341      PMCID: PMC2968914          DOI: 10.1107/S160053680900823X

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


Related literature

For the properties of multimetallic complexes, see: Costisor et al. (2001 ▶). For the structures of heterometallic macrocyclic rings, see: Larsen et al. (2003 ▶); Timco et al. (2005 ▶). For related structures, see: Dai et al. (2002 ▶); Chaudhuri et al. (1988 ▶); Yoshikawa et al. (2002 ▶).

Experimental

Crystal data

[Cd2Cr2O8(C12H8N2)4]·2H2O M = 1213.65 Monoclinic, a = 11.2303 (13) Å b = 13.6892 (16) Å c = 14.5352 (19) Å β = 91.928 (1)° V = 2233.3 (5) Å3 Z = 2 Mo Kα radiation μ = 1.48 mm−1 T = 298 K 0.13 × 0.08 × 0.05 mm

Data collection

Bruker SMART CCD area-detector diffractometer Absorption correction: multi-scan (SADABS; Bruker, 1997 ▶) T min = 0.830, T max = 0.930 11590 measured reflections 3922 independent reflections 2145 reflections with I > 2σ(I) R int = 0.096

Refinement

R[F 2 > 2σ(F 2)] = 0.045 wR(F 2) = 0.065 S = 0.86 3922 reflections 316 parameters H-atom parameters constrained Δρmax = 0.50 e Å−3 Δρmin = −0.52 e Å−3 Data collection: SMART (Bruker, 1997 ▶); cell refinement: SAINT (Bruker, 1997 ▶); 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 datablocks global, I. DOI: 10.1107/S160053680900823X/si2157sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S160053680900823X/si2157Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Cd2Cr2O8(C12H8N2)4]·2H2OF(000) = 1208
Mr = 1213.65Dx = 1.805 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 11.2303 (13) ÅCell parameters from 1518 reflections
b = 13.6892 (16) Åθ = 2.3–25.0°
c = 14.5352 (19) ŵ = 1.48 mm1
β = 91.928 (1)°T = 298 K
V = 2233.3 (5) Å3Prism, yellow
Z = 20.13 × 0.08 × 0.05 mm
Bruker SMART CCD area-detector diffractometer3922 independent reflections
Radiation source: fine-focus sealed tube2145 reflections with I > 2σ(I)
graphiteRint = 0.096
φ and ω scansθmax = 25.0°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Bruker, 1997)h = −13→9
Tmin = 0.830, Tmax = 0.930k = −16→14
11590 measured reflectionsl = −17→17
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.065H-atom parameters constrained
S = 0.86w = 1/[σ2(Fo2) + (0.0001P)2] where P = (Fo2 + 2Fc2)/3
3922 reflections(Δ/σ)max = 0.001
316 parametersΔρmax = 0.50 e Å3
0 restraintsΔρmin = −0.52 e Å3
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
Cd10.54305 (4)0.67292 (3)0.58619 (3)0.03350 (14)
N10.5517 (4)0.7535 (3)0.7310 (3)0.0336 (13)
N20.7407 (4)0.6723 (3)0.6487 (3)0.0345 (12)
N30.6012 (5)0.8015 (3)0.4851 (4)0.0439 (15)
N40.3768 (4)0.7747 (3)0.5434 (3)0.0359 (13)
O10.6078 (4)0.5715 (3)0.4790 (3)0.0484 (13)
O20.4197 (3)0.5701 (3)0.6521 (3)0.0407 (12)
O30.7995 (3)0.4755 (3)0.4225 (3)0.0453 (12)
O40.6869 (3)0.5992 (3)0.3082 (3)0.0482 (12)
O50.9994 (4)1.0021 (3)1.3274 (3)0.0759 (16)
H5A0.99900.96051.28400.091*
H5B0.95051.04711.31170.091*
Cr10.66961 (8)0.51967 (7)0.38910 (7)0.0325 (3)
C10.4611 (5)0.7872 (4)0.7770 (4)0.0391 (17)
H10.38480.76890.75700.047*
C20.4718 (6)0.8482 (4)0.8532 (4)0.0436 (18)
H20.40430.87060.88190.052*
C30.5821 (6)0.8746 (4)0.8852 (4)0.0431 (18)
H30.59070.91430.93680.052*
C40.6834 (5)0.8415 (4)0.8399 (4)0.0341 (15)
C50.6630 (5)0.7787 (4)0.7641 (4)0.0276 (15)
C60.7639 (5)0.7354 (4)0.7186 (4)0.0276 (15)
C70.8814 (6)0.7601 (4)0.7509 (4)0.0346 (16)
C80.9753 (6)0.7126 (4)0.7098 (4)0.0429 (18)
H81.05330.72640.72890.051*
C90.9533 (6)0.6458 (4)0.6413 (5)0.049 (2)
H91.01540.61190.61520.059*
C100.8346 (6)0.6298 (4)0.6116 (4)0.0391 (17)
H100.82060.58690.56290.047*
C110.8043 (6)0.8687 (4)0.8675 (4)0.0435 (18)
H110.81770.91340.91490.052*
C120.8964 (5)0.8294 (5)0.8249 (4)0.0423 (16)
H120.97320.84750.84370.051*
C130.7115 (6)0.8143 (5)0.4542 (4)0.053 (2)
H130.77230.77380.47660.063*
C140.7391 (7)0.8865 (5)0.3892 (5)0.060 (2)
H140.81680.89320.37000.072*
C150.6527 (6)0.9458 (5)0.3549 (5)0.052 (2)
H150.67050.99340.31190.063*
C160.5359 (6)0.9354 (5)0.3845 (4)0.0423 (18)
C170.5154 (6)0.8613 (4)0.4499 (4)0.0380 (17)
C180.3954 (5)0.8468 (4)0.4803 (4)0.0306 (15)
C190.3029 (6)0.9051 (4)0.4452 (4)0.0396 (18)
C200.1869 (6)0.8889 (5)0.4757 (4)0.050 (2)
H200.12340.92700.45400.060*
C210.1692 (5)0.8152 (5)0.5387 (5)0.0480 (18)
H210.09350.80250.55980.058*
C220.2666 (6)0.7604 (5)0.5700 (4)0.0460 (19)
H220.25350.71070.61220.055*
C230.4397 (7)0.9928 (5)0.3503 (5)0.054 (2)
H230.45401.04120.30710.065*
C240.3285 (6)0.9795 (5)0.3783 (4)0.053 (2)
H240.26711.01850.35440.064*
U11U22U33U12U13U23
Cd10.0289 (2)0.0347 (3)0.0369 (3)0.0001 (3)0.0019 (2)−0.0027 (3)
N10.021 (3)0.046 (3)0.034 (3)0.003 (3)0.003 (3)−0.002 (3)
N20.037 (3)0.032 (3)0.034 (3)0.011 (3)0.002 (3)−0.008 (3)
N30.039 (3)0.041 (4)0.053 (4)0.005 (3)0.011 (3)−0.003 (3)
N40.035 (3)0.034 (3)0.039 (4)0.002 (3)0.000 (3)0.008 (3)
O10.044 (3)0.051 (3)0.050 (3)−0.002 (2)0.007 (2)−0.018 (2)
O20.043 (3)0.037 (3)0.043 (3)−0.015 (2)0.003 (2)−0.005 (2)
O30.027 (3)0.052 (3)0.057 (3)0.010 (2)0.003 (2)0.004 (2)
O40.042 (3)0.049 (3)0.054 (3)−0.004 (2)0.003 (2)0.019 (2)
O50.079 (4)0.088 (4)0.059 (4)0.000 (3)−0.019 (3)0.011 (3)
Cr10.0274 (6)0.0340 (6)0.0361 (7)−0.0011 (5)0.0021 (5)0.0003 (5)
C10.030 (4)0.039 (4)0.048 (5)0.000 (3)0.005 (4)0.005 (3)
C20.044 (4)0.042 (5)0.046 (5)0.009 (4)0.006 (4)−0.008 (3)
C30.059 (5)0.037 (4)0.033 (4)0.008 (4)0.001 (4)−0.012 (3)
C40.044 (4)0.025 (4)0.033 (4)0.002 (3)−0.001 (3)0.002 (3)
C50.034 (4)0.021 (3)0.028 (4)0.002 (3)−0.002 (3)0.002 (3)
C60.026 (4)0.030 (4)0.027 (4)−0.008 (3)0.002 (3)−0.004 (3)
C70.032 (4)0.039 (4)0.033 (4)0.001 (3)−0.002 (3)0.002 (3)
C80.029 (4)0.053 (5)0.047 (5)−0.005 (4)−0.001 (4)0.012 (4)
C90.035 (4)0.052 (5)0.061 (5)0.007 (4)0.017 (4)0.009 (4)
C100.041 (4)0.044 (4)0.033 (4)−0.001 (4)0.009 (4)−0.001 (3)
C110.050 (5)0.043 (4)0.037 (4)−0.017 (4)−0.009 (4)−0.008 (3)
C120.033 (4)0.051 (4)0.042 (4)−0.008 (4)−0.010 (3)0.011 (4)
C130.048 (5)0.045 (5)0.067 (5)0.003 (4)0.017 (4)−0.004 (4)
C140.051 (5)0.064 (6)0.067 (6)−0.017 (5)0.023 (5)0.009 (4)
C150.063 (5)0.039 (5)0.055 (5)0.003 (4)0.014 (5)0.004 (4)
C160.057 (5)0.038 (4)0.033 (4)−0.008 (4)0.009 (4)0.001 (3)
C170.038 (4)0.036 (4)0.039 (4)0.003 (4)0.005 (4)−0.006 (3)
C180.037 (4)0.022 (4)0.033 (4)−0.004 (3)0.001 (3)−0.003 (3)
C190.048 (5)0.032 (4)0.039 (5)−0.003 (4)0.000 (4)−0.001 (3)
C200.048 (5)0.049 (5)0.053 (5)0.018 (4)−0.004 (4)−0.005 (4)
C210.032 (4)0.049 (5)0.063 (5)0.002 (4)−0.005 (4)0.007 (4)
C220.046 (5)0.052 (5)0.040 (5)−0.004 (4)0.008 (4)0.003 (4)
C230.075 (6)0.040 (5)0.049 (5)−0.005 (5)0.008 (5)0.015 (4)
C240.060 (5)0.050 (5)0.048 (5)0.004 (4)−0.006 (4)0.009 (4)
Cd1—O22.215 (4)C7—C81.390 (7)
Cd1—O12.226 (4)C7—C121.440 (8)
Cd1—N22.370 (5)C8—C91.367 (8)
Cd1—N12.376 (5)C8—H80.9300
Cd1—N42.394 (5)C9—C101.405 (8)
Cd1—N32.397 (5)C9—H90.9300
N1—C11.319 (6)C10—H100.9300
N1—C51.369 (7)C11—C121.336 (7)
N2—C101.334 (6)C11—H110.9300
N2—C61.353 (6)C12—H120.9300
N3—C131.344 (7)C13—C141.408 (8)
N3—C171.352 (7)C13—H130.9300
N4—C221.324 (7)C14—C151.348 (8)
N4—C181.369 (6)C14—H140.9300
O1—Cr11.660 (4)C15—C161.401 (8)
O2—Cr1i1.683 (4)C15—H150.9300
O3—Cr11.638 (4)C16—C231.412 (9)
O4—Cr11.619 (4)C16—C171.415 (8)
O5—H5A0.8501C17—C181.445 (7)
O5—H5B0.8500C18—C191.394 (8)
Cr1—O2i1.683 (4)C19—C201.408 (8)
C1—C21.388 (7)C19—C241.442 (8)
C1—H10.9300C20—C211.381 (7)
C2—C31.357 (8)C20—H200.9300
C2—H20.9300C21—C221.390 (8)
C3—C41.408 (7)C21—H210.9300
C3—H30.9300C22—H220.9300
C4—C51.410 (7)C23—C241.339 (8)
C4—C111.452 (8)C23—H230.9300
C5—C61.456 (7)C24—H240.9300
C6—C71.426 (8)
O2—Cd1—O197.47 (13)C8—C7—C6117.1 (6)
O2—Cd1—N2115.01 (15)C8—C7—C12123.9 (6)
O1—Cd1—N286.70 (15)C6—C7—C12119.0 (5)
O2—Cd1—N185.37 (15)C9—C8—C7120.3 (6)
O1—Cd1—N1154.79 (16)C9—C8—H8119.9
N2—Cd1—N169.64 (15)C7—C8—H8119.9
O2—Cd1—N489.34 (15)C8—C9—C10118.3 (6)
O1—Cd1—N4116.81 (16)C8—C9—H9120.9
N2—Cd1—N4144.46 (17)C10—C9—H9120.9
N1—Cd1—N488.19 (16)N2—C10—C9124.3 (6)
O2—Cd1—N3156.75 (17)N2—C10—H10117.9
O1—Cd1—N385.81 (15)C9—C10—H10117.9
N2—Cd1—N388.10 (17)C12—C11—C4120.0 (6)
N1—Cd1—N3101.44 (17)C12—C11—H11120.0
N4—Cd1—N368.90 (17)C4—C11—H11120.0
C1—N1—C5116.4 (5)C11—C12—C7122.6 (6)
C1—N1—Cd1127.0 (4)C11—C12—H12118.7
C5—N1—Cd1116.0 (4)C7—C12—H12118.7
C10—N2—C6116.6 (5)N3—C13—C14122.8 (6)
C10—N2—Cd1126.1 (4)N3—C13—H13118.6
C6—N2—Cd1116.1 (4)C14—C13—H13118.6
C13—N3—C17116.6 (5)C15—C14—C13119.9 (7)
C13—N3—Cd1125.1 (5)C15—C14—H14120.0
C17—N3—Cd1118.1 (4)C13—C14—H14120.0
C22—N4—C18117.9 (5)C14—C15—C16119.7 (7)
C22—N4—Cd1124.5 (4)C14—C15—H15120.2
C18—N4—Cd1117.3 (4)C16—C15—H15120.2
Cr1—O1—Cd1166.5 (2)C15—C16—C23123.3 (6)
Cr1i—O2—Cd1133.1 (2)C15—C16—C17117.0 (7)
H5A—O5—H5B107.4C23—C16—C17119.7 (6)
O4—Cr1—O3109.6 (2)N3—C17—C16124.0 (6)
O4—Cr1—O1110.4 (2)N3—C17—C18117.5 (6)
O3—Cr1—O1108.4 (2)C16—C17—C18118.5 (6)
O4—Cr1—O2i108.5 (2)N4—C18—C19122.0 (5)
O3—Cr1—O2i110.5 (2)N4—C18—C17117.9 (6)
O1—Cr1—O2i109.40 (18)C19—C18—C17120.1 (6)
N1—C1—C2124.5 (6)C18—C19—C20118.7 (6)
N1—C1—H1117.7C18—C19—C24119.2 (6)
C2—C1—H1117.7C20—C19—C24122.1 (7)
C3—C2—C1119.1 (6)C21—C20—C19118.6 (6)
C3—C2—H2120.4C21—C20—H20120.7
C1—C2—H2120.4C19—C20—H20120.7
C2—C3—C4119.7 (6)C20—C21—C22118.9 (6)
C2—C3—H3120.1C20—C21—H21120.6
C4—C3—H3120.1C22—C21—H21120.6
C3—C4—C5116.7 (6)N4—C22—C21123.9 (6)
C3—C4—C11123.4 (6)N4—C22—H22118.1
C5—C4—C11119.9 (5)C21—C22—H22118.1
N1—C5—C4123.4 (5)C24—C23—C16121.8 (6)
N1—C5—C6117.0 (5)C24—C23—H23119.1
C4—C5—C6119.6 (6)C16—C23—H23119.1
N2—C6—C7123.4 (5)C23—C24—C19120.7 (7)
N2—C6—C5117.9 (5)C23—C24—H24119.7
C7—C6—C5118.7 (5)C19—C24—H24119.7
O2—Cd1—N1—C1−55.4 (5)C11—C4—C5—N1−176.7 (5)
O1—Cd1—N1—C1−153.1 (4)C3—C4—C5—C6−175.1 (5)
N2—Cd1—N1—C1−174.2 (5)C11—C4—C5—C64.8 (9)
N4—Cd1—N1—C134.1 (5)C10—N2—C6—C72.1 (8)
N3—Cd1—N1—C1102.1 (5)Cd1—N2—C6—C7−166.0 (5)
O2—Cd1—N1—C5133.8 (4)C10—N2—C6—C5−176.5 (5)
O1—Cd1—N1—C536.1 (6)Cd1—N2—C6—C515.3 (6)
N2—Cd1—N1—C515.0 (4)N1—C5—C6—N2−1.5 (8)
N4—Cd1—N1—C5−136.7 (4)C4—C5—C6—N2177.2 (5)
N3—Cd1—N1—C5−68.6 (4)N1—C5—C6—C7179.8 (5)
O2—Cd1—N2—C10102.9 (4)C4—C5—C6—C7−1.5 (8)
O1—Cd1—N2—C106.2 (5)N2—C6—C7—C8−2.7 (9)
N1—Cd1—N2—C10177.3 (5)C5—C6—C7—C8175.9 (5)
N4—Cd1—N2—C10−127.9 (4)N2—C6—C7—C12179.1 (5)
N3—Cd1—N2—C10−79.7 (5)C5—C6—C7—C12−2.3 (9)
O2—Cd1—N2—C6−90.2 (4)C6—C7—C8—C90.2 (9)
O1—Cd1—N2—C6173.1 (4)C12—C7—C8—C9178.3 (6)
N1—Cd1—N2—C6−15.8 (4)C7—C8—C9—C102.6 (9)
N4—Cd1—N2—C638.9 (5)C6—N2—C10—C90.9 (9)
N3—Cd1—N2—C687.2 (4)Cd1—N2—C10—C9167.7 (5)
O2—Cd1—N3—C13−156.8 (4)C8—C9—C10—N2−3.3 (10)
O1—Cd1—N3—C13−57.6 (5)C3—C4—C11—C12175.7 (6)
N2—Cd1—N3—C1329.2 (5)C5—C4—C11—C12−4.2 (9)
N1—Cd1—N3—C1398.0 (5)C4—C11—C12—C70.3 (10)
N4—Cd1—N3—C13−178.5 (5)C8—C7—C12—C11−175.1 (6)
O2—Cd1—N3—C1717.3 (7)C6—C7—C12—C113.0 (10)
O1—Cd1—N3—C17116.5 (5)C17—N3—C13—C140.7 (10)
N2—Cd1—N3—C17−156.7 (5)Cd1—N3—C13—C14174.9 (5)
N1—Cd1—N3—C17−87.9 (5)N3—C13—C14—C15−0.5 (11)
N4—Cd1—N3—C17−4.4 (4)C13—C14—C15—C160.2 (11)
O2—Cd1—N4—C226.7 (5)C14—C15—C16—C23−178.3 (7)
O1—Cd1—N4—C22104.8 (5)C14—C15—C16—C17−0.2 (10)
N2—Cd1—N4—C22−128.6 (5)C13—N3—C17—C16−0.7 (9)
N1—Cd1—N4—C22−78.7 (5)Cd1—N3—C17—C16−175.3 (5)
N3—Cd1—N4—C22178.3 (5)C13—N3—C17—C18178.2 (5)
O2—Cd1—N4—C18−166.9 (4)Cd1—N3—C17—C183.6 (7)
O1—Cd1—N4—C18−68.8 (4)C15—C16—C17—N30.4 (10)
N2—Cd1—N4—C1857.8 (5)C23—C16—C17—N3178.6 (6)
N1—Cd1—N4—C18107.8 (4)C15—C16—C17—C18−178.5 (6)
N3—Cd1—N4—C184.8 (4)C23—C16—C17—C18−0.3 (9)
O2—Cd1—O1—Cr1168.8 (11)C22—N4—C18—C190.9 (9)
N2—Cd1—O1—Cr1−76.4 (11)Cd1—N4—C18—C19174.9 (4)
N1—Cd1—O1—Cr1−96.2 (12)C22—N4—C18—C17−178.9 (5)
N4—Cd1—O1—Cr175.7 (11)Cd1—N4—C18—C17−4.9 (7)
N3—Cd1—O1—Cr111.9 (11)N3—C17—C18—N40.8 (8)
O1—Cd1—O2—Cr1i−35.6 (3)C16—C17—C18—N4179.8 (5)
N2—Cd1—O2—Cr1i−125.5 (3)N3—C17—C18—C19−178.9 (6)
N1—Cd1—O2—Cr1i169.6 (3)C16—C17—C18—C190.1 (9)
N4—Cd1—O2—Cr1i81.3 (3)N4—C18—C19—C20−0.1 (9)
N3—Cd1—O2—Cr1i61.2 (5)C17—C18—C19—C20179.7 (5)
Cd1—O1—Cr1—O4−24.0 (12)N4—C18—C19—C24−179.6 (5)
Cd1—O1—Cr1—O396.1 (11)C17—C18—C19—C240.2 (9)
Cd1—O1—Cr1—O2i−143.3 (11)C18—C19—C20—C21−0.6 (9)
C5—N1—C1—C22.4 (9)C24—C19—C20—C21178.9 (6)
Cd1—N1—C1—C2−168.3 (4)C19—C20—C21—C220.4 (10)
N1—C1—C2—C3−1.4 (10)C18—N4—C22—C21−1.0 (10)
C1—C2—C3—C41.2 (10)Cd1—N4—C22—C21−174.6 (5)
C2—C3—C4—C5−2.2 (9)C20—C21—C22—N40.4 (11)
C2—C3—C4—C11177.9 (6)C15—C16—C23—C24178.3 (7)
C1—N1—C5—C4−3.5 (8)C17—C16—C23—C240.2 (11)
Cd1—N1—C5—C4168.3 (4)C16—C23—C24—C190.0 (11)
C1—N1—C5—C6175.1 (5)C18—C19—C24—C23−0.2 (10)
Cd1—N1—C5—C6−13.1 (6)C20—C19—C24—C23−179.7 (6)
C3—C4—C5—N13.4 (9)
D—H···AD—HH···AD···AD—H···A
O5—H5A···O2ii0.852.132.849 (6)142
O5—H5B···O4iii0.852.403.122 (6)144
C2—H2···O3iv0.932.493.274 (7)142
C3—H3···O3iii0.932.503.352 (8)153
C9—H9···O3v0.932.483.391 (7)168
C10—H10···O30.932.553.478 (7)175
C12—H12···O4ii0.932.583.423 (7)151
C20—H20···O5vi0.932.493.344 (8)152
C8—H8···Cg2ii0.933.073.638 (7)113
C12—H12···Cg3ii0.933.033.277 (7)95
C23—H23···Cg1vii0.932.613.509 (7)164
Table 1

Selected geometric parameters (Å, °)

Cd1—O22.215 (4)
Cd1—O12.226 (4)
Cd1—N22.370 (5)
Cd1—N12.376 (5)
Cd1—N42.394 (5)
Cd1—N32.397 (5)
O1—Cr11.660 (4)
O2—Cr1i1.683 (4)
O3—Cr11.638 (4)
O4—Cr11.619 (4)

Symmetry code: (i) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯ADAD—H⋯A
O5—H5A⋯O2ii0.852.132.849 (6)142
O5—H5B⋯O4iii0.852.403.122 (6)144
C2—H2⋯O3iv0.932.493.274 (7)142
C3—H3⋯O3iii0.932.503.352 (8)153
C9—H9⋯O3v0.932.483.391 (7)168
C10—H10⋯O30.932.553.478 (7)175
C12—H12⋯O4ii0.932.583.423 (7)151
C20—H20⋯O5vi0.932.493.344 (8)152
C23—H23⋯Cg1vii0.932.613.509 (7)164

Symmetry codes: (ii) ; (iii) ; (iv) ; (v) ; (vi) ; (vii) . Cg1 is the centroid of atoms N1,C1–C5.

  4 in total

1.  Influencing the nuclearity and constitution of heterometallic rings via templates.

Authors:  Grigore A Timco; Andrei S Batsanov; Finn K Larsen; Christopher A Muryn; Jacob Overgaard; Simon J Teat; Richard E P Winpenny
Journal:  Chem Commun (Camb)       Date:  2005-06-23       Impact factor: 6.222

2.  A short history of SHELX.

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

3.  Synthesis and characterization of heterometallic {Cr7M} wheels.

Authors:  Finn K Larsen; Eric J L McInnes; Hassane El Mkami; Jacob Overgaard; Stergios Piligkos; Gopalan Rajaraman; Eva Rentschler; Andrew A Smith; Graham M Smith; Val Boote; Martin Jennings; Grigore A Timco; Richard E P Winpenny
Journal:  Angew Chem Int Ed Engl       Date:  2003-01-03       Impact factor: 15.336

4.  Synthesis, structure, and fluorescence of the novel cadmium(II)-trimesate coordination polymers with different coordination architectures.

Authors:  Jing-Cao Dai; Xin-Tao Wu; Zhi-Yong Fu; Chuan-Peng Cui; Sheng-Min Hu; Wen-Xin Du; Li-Ming Wu; Han-Hui Zhang; Rui-Qing Sun
Journal:  Inorg Chem       Date:  2002-03-25       Impact factor: 5.165

  4 in total

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