Table 3 Crystal data and structure refinements for 1-(BPh4)2
1-(BPh4)2
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Empirical formula
Formular weight
Temperature (K)
C62H73B2CuN5
973.41
298(2)
˚
Wavelength (A)
0.71073
Triclinic, P1
11.9513(17)
¯
Crystal system, space group
˚
a (A)
˚
b (A)
12.3535(18)
18.160(3)
90.838(3)
91.333(3)
90.275(3)
2680.1(7)
˚
c (A)
a (◦)
b (◦)
g (◦)
3
˚
Volume (A )
Z
2
Calculated density (g cm-3)
Absorption coefficient (mm-1)
Reflections collected
Independent reflections [R(int)]
Refinement method
1.206
0.451
15 072
10 297 [0.0367]
Full-matrix least-squares on F2
10297/0/638
Data/restraints/parameters
Goodness-of-fit on F2
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0.735
R1 = 0.0440, wR2 = 0.0803
-3
˚
Largest difference peak and hole (e A ) 0.269 and -0.341
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scaling factor of 0.9613 for the calculated vibration frequencies is
sometimes recommended for B3LYP due to systematic overestima-
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interactions as well as the harmonic approximation.78 However,
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basis set (6-31G(d)), and in our systems, the scaling in fact gave
worse agreement with the experimental results. The calculations
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for structural calculations was confirmed by calculating 1, with
total charge/mutiplicity set to +2/2 respectively, and compare it to
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Acknowledgements
The research was supported by NRF/MEST of Korea through
CRI (W.N.) and WCU (R31-2008-000-10010-0) (W.N. and
K.D.K.) Programs, the Ministry of Education, Culture, Sports,
Science and Technology of Japan through the Global COE
program and Priority Area (No. 20050029) (T.O.), NIH grant
GM-28962 (K.D.K.), and NRF (NRF-2010-1054-1-2) (J.C.).
2240 | Dalton Trans., 2011, 40, 2234–2241
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