Table 3.
symmetry position |
x, y, z |
I1̄ Ct⋯Ct Å |
I4/m Ct⋯Ct Å |
Difference Å |
---|---|---|---|---|
x, y, z | 1/2, 1/2, 0 | 0 | 0 | 0 |
x, y, z + 1 | 1/2, 1/2, 1 | 9.745 | 9.769 | −0.024 |
x, y, z − 1 | 1/2, 1/2, −1 | 9.745 | 9.769 | −0.024 |
−x, −y, −z | 1, 1, 1/2 | 9.867 | 10.707 | −0.840 |
−x − 1, −y − 1, −z − 1 | 0, 0, −1/2 | 9.867 | 10.707 | −0.840 |
−x, −y −1, −z | 1, 0, 1/2 | 10.973 | 10.707 | 0.266 |
−x − 1, −y, −z − 1 | 0, 1, −1/2 | 10.973 | 10.707 | 0.266 |
−x − 1, −y, −z | 0, 1, 1/2 | 10.375 | 10.707 | −0.332 |
−x, −y −1,−z − 1 | 1, 0, −1/2 | 10.375 | 10.707 | −0.332 |
−x − 1, −y − 1, −z | 0, 0, 1/2 | 11.256 | 10.707 | 0.549 |
−x, −y, −z − 1 | 1, 1, −1/2 | 11.256 | 10.707 | 0.549 |
x + 1, y, z | 3/2, 1/2, 0 | 13.373 | 13.475 | −0.102 |
x − 1, y, z | −1/2, 1/2, 0 | 13.373 | 13.475 | −0.102 |
x, y + 1, z | 1/2, 3/2, 0 | 13.353 | 13.475 | −0.122 |
x, y − 1, z | 1/2, −1/2, 0 | 13.353 | 13.475 | −0.122 |
(Ct⋯Ct in I1̄) − (Ct⋯Ct in I4/m).