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34250687607
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Distances for 1 [Å] and angles [°, Ni1-N1 2.044(9, Ni1-N2 2.046(8, Ni1-N3 2.054(8, Ni1-O2 2.180(6, Ni1-O3 2.031(6, Ni1-O4 2.063(7, N1-Ni1-N2 100.8(3, N1-Ni1-N3 96.4(3, N1-Ni1-O2 78.8(3, N1-Ni1-O3 98.5(3, N2-Ni1-N3 109.6(4, N2-Ni1-O3 77.4(3, N2-Ni1-O4 93.8(3, N3-Ni1-O2 95.4(3, N3-Ni1-O4 79.6(3, O2-Ni1-O3 77.8(2, O2-Ni1-O4 87.6(3, O3-N11-O4 83.5(3, The sugar moiety is in a boat (o1,c3B) conformation (QT, 0.649(9) Å. θ2, 97.5(8)° and φ2, 5.0(9)°, The stereochemical environment of the nickel(II) ion is OC-6-52-A. Distances for 2 [Å] and angles [°, Ni1-O2 2.034(5, Ni1-O3 2.092(4, Ni1-04 2.117(4, Ni1-N1 2.022(6, Ni1-N2 2.060(6, Ni1-N3 2.005(5, O2-Ni1-O3 81.3(2, O2-Ni1-04 85.3(2, O2-Nil-N1 78.0(2, O2-Ni1-N2 90.6(2, O2-Ni1-N3 165.3(2, O3-Ni1-O4 79.9(2, O3-Ni1-N1 159.2(2, O3-Ni1-N2 80.2(2, O3-Ni1-N3 95.8(2, O4-Ni1-N1 100.6(2, O4-Ni1-N2 160.0(2, 04-Ni1-N3 80.1(2, N1-Ni1-N2 97.62, N1
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4 conformation (QT = 0.466(8) Å, θ2 = 130 (1)° and φ2 = 76(1)°). The stereochemical environment of the nickel(II) ion is OC-6-52-C in 2.
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16
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34250679023
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Such an azimuthal angle is equal to 60° for a regular octahedron
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Such an azimuthal angle is equal to 60° for a regular octahedron.
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17
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0000700167
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E. Wasserman, L. C. Synder, W. A. Yager, J. Chem. Phys. 1964, 41, 1763.
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19
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21
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34250683871
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The AOM parameters for the nitrogen pyridine atoms were taken from similar complexes in the literature and. for oxygen atoms, they were adapted from those of water molecules.[12,13] Only the sigma interactions have been considered. Racah parameters for the NiII ion: B, 860 cm-1, C, 3350 cm-1, z, 600 cm -1. Parameters for 1: eo, 4922, 4910, and 4804 cm-1 for N1, N2, and N3, respectively; e σ, 2154, 3077, and 2846 cm-1 for O2, O3, and O4, respectively. Parameters for 2: eσ, 5196, 4734, and 5420 cm-1 for N1, N2, and N3 respectively: e σ, 3053, 2647, 2500 cm-1 for O2, O3, and O4, respectively. It it important to mention here that the AOM parameters may be obtained by fitting the electronic spectra of the complexes. However, because of the rather distrorted geomet
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II complexes are well referenced in the literature, we prefered to rely on these well accepted values and to adapt them when necessary to our case.
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22
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34250678192
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The distribution of the φ angles around the average value of 45.5° was computed to be equal to 21.5 and 5.7° for complexes 1 and 2, respectively.
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The distribution of the φ angles around the average value of 45.5° was computed to be equal to 21.5 and 5.7° for complexes 1 and 2, respectively.
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23
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34250674952
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The parametrization of the three φ angles by 45.5 + α and so on allows for given α values to lead to values of the φ angles very close to those found experimentally for the two complexes, but of course not the exact distribution. This does not change at all the conclusions drawn from the general behavior of Figure 6.
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The parametrization of the three φ angles by 45.5 + α and so on allows for given α values to lead to values of the φ angles very close to those found experimentally for the two complexes, but of course not the exact distribution. This does not change at all the conclusions drawn from the general behavior of Figure 6.
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24
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34250684267
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zz.
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34250641194
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Y refers to a chair conformation. For further information, see P. M. Collins, R. J. Ferrier, Monosaccharides, Wiley, Chichester, 1996.
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Y refers to a chair conformation. For further information, see P. M. Collins, R. J. Ferrier, Monosaccharides, Wiley, Chichester, 1996.
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0342479920
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G. M. Sheldrick, SHELXL 97 - A Program for Structure Refinement, University of Göttingen, Göttingen (Germany), 1997.
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