Table 4 X-Ray diffraction measurement and refinement data of 1
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1
Chemical Formula
Mr/g mol-1
C28H24NOPPd
527.85
0.56 ¥ 0.44 ¥ 0.38
Monoclinic
P21/n
9.8186(3)
18.2721(5)
12.9970(4)
90
102.043(3)
90
2280.4(1)
4
1.537
0.905
0.71073
Crystal size/mm
Crystal system
Space group
˚
a/A
˚
b/A
˚
c/A
a (◦)
b (◦)
g (◦)
3
˚
U/A
Z
Dc/Mg m-3
m/mm-1
˚
l/A
T/K
173
q-range/◦
Index range (hkl)
3.67–32.49
-14 to 14
-27 to 24
-19 to 16
16704/7446
0.829
0.0367/0.0591
0.0776/0.0655
0.856/-0.612
Reflections collected/unique
Goodness-of-fit on F2
R1, wR2 [I > 2s(I)]
R1, wR2 [all data]
-3
˚
Drmax/min/e A
were found in the Fourier synthesis and fully refined with isotropic
thermal parameters. Geometrical calculations were performed by
PARST9720 and the molecular plot was produced by the program
ORTEP3.21 Crystallographic data and refinement parameters for
1 are reported in Table 4.
8 The hydrogen atoms were found in the Fourier synthesis and then fully
refined.
9 Crystal data for 3: crystal system tetragonal, a = b = 24.942(3), c =
◦
3
¯
˚
˚
10.446(2) A, a = b = g = 90 , U = 6498(2) A , space group P421c,
Z = 8.
10 The main axis of the 1,3-diphenylallyl ligand is almost perpendicular
with respect to the metal coordination plane; the angle formed between
=
the mean plane described by the carbon atoms of the Ph-CH CH-
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3672 | Dalton Trans., 2010, 39, 3665–3672
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