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3159
Table 2
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Crystallographic data collection parameters for 2a, 2c and 8.
Complex
2a
2c
8
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Chemical formula
Formula mass
Crystal dimensions
(mm3)
Crystal system
Space group
Z
C20H16BNO2
313.15
C40H32BNO2
569.48
C12H22BNO3
239.12
0.45 ꢂ 0.40 ꢂ 0.15 0.50 ꢂ 0.25 ꢂ 0.20 0.40 ꢂ 0.23 ꢂ 0.17
Monoclinic
P2(1)
2
Triclinic
Monoclinic
P2(1)/c
4
ꢀ
P1
2
a (Å)
b (Å)
c (Å)
10.448(5)
7.453(3)
10.475(5)
90
94.493(7)
90
813.1(6)
1.279
173(1)
10.825(4)
12.332(4)
13.494(6)
103.407(6)
112.565(4)
104.276(5)
1501.0(10)
1.260
6.250(2)
15.346(6)
14.319(5)
90
101.032(5)
90
1348.0(8)
1.178
173(1)
Mo Ka
(k = 0.71073)
0.082
8981
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a
(0)
b (°)
(°)
c
Volume (Å3)
Dcalcd (mg mꢁ3
T (K)
)
173(1)
Radiation (Å)
Mo K
a
Mo Ka
(k = 0.71073)
0.081
5582
(k = 0.71073)
0.076
9839
l
(mmꢁ1
)
Total reflections
collected
Total unique
reflections
Number of variables
h (°)
1955
6428
3010
218
1.96–27.49
1.101
525
1.76–27.50
1.027
167
1.96–27.50
1.033
Goodness of fit
(GOF) on F2
a
R1 [I > 2
r
(I)]
0.0311
0.0763
0.0670
0.1969
0.0619
0.1782
b
wR2 (all data)
Largest difference in
peak and hole (Å)
0.138 and ꢁ0.118 0.538 and ꢁ0.454 0.362 and ꢁ0.304
P
P
FoꢁFc/ Fo.
P
a
R1
=
wR2 = ( [w(F2o ꢁ F2c )2]/[Fo4])1/2
,
where w = 1/[
r
2(F2o) + (0.0375 * P)2 + (0.036 *
2(F2o) +
b
P)] (2a), w = 1/[
r
2(F2o) + (0.1281 * P)2 + (0.2316 * P)] (2c) and w = 1/[
r
(0.0659 * P)2 + (0.8851 * P)] (8), where P = (max (Fo2,0) + 2 * F2c )/3.
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fixed in subsequent refinement cycles. All non-hydrogen atoms
were refined using anisotropic displacement parameters. Hydro-
gen atoms were included in calculated positions and refined using
a riding model.
Acknowledgements
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Thanks are gratefully extended to the Canada Research Chairs
Programme, Canadian Foundation for Innovation-Atlantic Innova-
tion Fund, Natural Science and Engineering Research Council of
Canada, and Mount Allison University for financial support and
anonymous reviewers for helpful comments.
Appendix A. Supplementary material
CCDC 723348, 723372 and 723373 contain the supplementary
crystallographic data for this paper. These data can be obtained
free of charge from The Cambridge Crystallographic Data Centre
associated with this article can be found, in the online version, at
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