A solution and solid state study of niobium complexes University of ...

Appendix A
H(18F) 6243 6605 575 75
H(9A1) 9319 1944 3673 111
H(9A2) 8427 1770 2639 111
H(9A3) 7892 1323 3026 111
H(9B1) 9740 2693 3931 73
H(9B2) 9170 2185 3040 73
H(9B3) 8916 1621 3563 73
A 3 Supplementary Data for [NbCl2(phacac)(OMe)2] and
[NbCl(phacac)(OMe)3]:
Table 3.1: Atomic coordinates (x 10 4 ) and equivalent isotropic displacement
parameters (Å 2 x 10 3 ) for [NbCl2(phacac)(OMe)2] and [NbCl(phacac)(OMe)3]. U(eq)
is defined as one third of the trace of the orthogonalized U ij tensor.
Atom x y z U(eq)
Nb(1) 6833 (1) 651 (1) 7444 (1) 46 (1)
Cl(1) 7796 (1) -304 (1) 5738 (2) 43 (1)
Cl(2) 5909 (4) 1104 (4) 9531 (8) 65 (4)
O(3) 6054 (13) 1203 (19) 8770 (40) 56 (4)
C(5) 5930 (20) 1000 (20) 10480 (70) 73 (7)
O(2) 6313 (2) -931 (3) 7734 (5) 44 (1)
O(1) 7716 (2) 72 (3) 9326 (4) 42 (1)
O(5) 7493 (2) 1936 (3) 7586 (5) 51 (1)
O(4) 6092 (3) 929 (3) 5631 (6) 62 (1)
C(14) 10092 (3) -1016 (4) 13466 (6) 39 (1)
C(12) 9206 (3) -52 (4) 11410 (6) 41 (1)
C(11) 8622 (3) -936 (4) 11254 (6) 31 (1)
C(15) 9518 (3) -1900 (4) 13341 (6) 41 (1)
C(16) 8785 (3) -1866 (4) 12232 (7) 42 (1)
C(2) 7293 (3) -1785 (4) 9703 (7) 41 (1)
C(7) 8115 (4) 2607 (5) 8475 (7) 50 (1)
C(4) 6002 (4) -2798 (4) 8366 (8) 51 (2)
C(1) 7843 (3) -864 (4) 10039 (6) 33 (1)
C(13) 9939 (4) -96 (5) 12510 (8) 51 (1)
C(3) 6555 (3) -1776 (4) 8605 (7) 38 (1)
C(6) 5869 (5) 905 (5) 3968 (9) 77 (3)
108