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

Appendix A
Appendix A
A 1 Supplementary Data for [NbCl(acac)(OMe)3]:
Table 1.1: Atomic coordinates (x 10 4 ) and equivalent isotropic displacement
parameters (Å 2 x 10 3 ) for [NbCl(acac)(OMe)3]. U(eq) is defined as one third of the
trace of the orthogonalized U ij tensor.
Atom x y z U(eq)
C(1) 2240 (2) 3047 (2) 4597 (2) 16 (1)
C(2) 1434 (2) 2491 (2) 4157 (2) 17 (1)
C(3) 814 (2) 1714 (2) 4534 (2) 15 (1)
C(4) 2957 (2) 3783 (2) 4114 (2) 23 (1)
C(5) -31 (2) 1161 (2) 4013 (2) 20 (1)
C(6) 3605 (2) 769 (2) 5413 (2) 22 (1)
C(7) 36 (2) 953 (2) 7616 (2) 20 (1)
C(8) 2692 (2) 3880 (2) 7406 (2) 19 (1)
O(1) 2430 (2) 2949 (1) 5408 (1) 16 (1)
O(2) 916 (2) 1421 (1) 5326 (1) 16 (1)
O(3) 2908 (2) 1050 (1) 6097 (1) 16 (1)
O(4) 997 (2) 1158 (1) 7143 (1) 16 (1)
O(5) 2525 (2) 2837 (1) 7154 (1) 16 (1)
Cl(1) 291 (1) 3255 (1) 6411 (1) 18 (1)
Nb(1) 1790 (1) 1982 (1) 6381 (1) 11 (1)
Table 1.2: Bond lengths (Å) for [NbCl(acac)(OMe)3].
Bond Distance (Å)
C(1)-O(1) 1.282 (3)
C(1)-C(2) 1.400 (4)
C(1)-C(4) 1.496 (4)
C(2)-C(3) 1.389 (4)
C(3)-O(2) 1.288 (3)
C(3)-C(5) 1.496 (4)
C(6)-O(3) 1.410 (3)
C(7)-O(4) 1.414 (3)
C(8)-O(5) 1.418 (3)
O(1)-Nb(1) 2.1088 (18)
O(2)-Nb(1) 2.0846 (18)
O(3)-Nb(1) 1.8790 (19)
O(4)-Nb(1) 1.8643 (18)
O(5)-Nb(1) 1.8616 (18)
Cl(1)-Nb(1) 2.4696 (10)
97