| Raw solution | Refined structure | % change | |||
| Pd1 | Cl1 | 2.2813(17) | 2.2795(16) | -0.079 | |
| Pd1 | Cl2 | 2.2547(14) | 2.2588(15) | +0.182 | |
| Pd1 | N1 | 2.032(4) | 2.036(5) | +0.196 | |
| Pd1 | N2 | 2.025(5) | 2.034(5) | +0.442 | |
| Cl2 | Pd1 | Cl1 | 88.62(5) | 88.67(6) | +0.056 |
| N1 | Pd1 | Cl1 | 96.33(14) | 96.31(15) | -0.021 |
| N1 | Pd1 | Cl2 | 174.52(14) | 174.43(15) | -0.052 |
| N2 | Pd1 | Cl1 | 172.64(13) | 172.57(14) | -0.041 |
| N2 | Pd1 | Cl2 | 95.91(13) | 96.03(14) | +0.125 |
| N2 | Pd1 | N1 | 79.41(19) | 79.3(2) | -0.139 |
| [C15] | [Pd1] | 78.5(1) | 78.7(1) | +0.254 | |
| [C21] | [Pd1] | 76.9(2) | 76.9(2) | +0.000 | |
| [C27] | [Pd1] | 87.3(1) | 87.3(1) | +0.000 | |
| [C3] | [Pd1] | 88.0(1) | 87.9(2) | -0.114 | |
TABLE XX
Comparison of selected bond distances as well as bond and dihedral
angles for the crystal structure of complex [XX, ka76] before and
after refinement. "% change" values are calculated as:
$100\left(v_{ref}-v_{raw}\right)/v_{ref}$, where $v_{ref}$ and
$v_{raw}$ are the refined and raw (i.e. unrefined, taken directly from
the raw solution) values, respectively.
TEXT
The refinement of the crystal structures of complexes [ka89_f2,
ka89_f2-ligand, ka104] is still under work. Nonetheless, we are
confident that the values of bond lengths and angles obtained from the
raw solutions are reliable. This is supported by the data in table XX,
where selected bond distances as well as bond and dihedral angles
extracted from the raw structure solution of complex [ka76] are
compared with corresponding values after refinement: the maximum
percent change is $0.44\%$.