Table 1 Lattice parameters of DHBA and Hdabco-ReO\(_4\). The “EXP0” column lists the 0-K extrapolated values obtained by linear regression analyses on the X-ray diffraction results. Values in parenthesis represent deviations from the EXP0 values (as a percentage).
DHBA | Hdabco-ReO\(_4\) | |||||
|---|---|---|---|---|---|---|
EXP0 | cx | rVV10 | EXP0 | cx | rVV10 | |
a (Å) | 4.8719 | 4.7990 (−1.5) | 4.8414 (−0.6) | 10.049 | 10.279 (\(+\)2.3) | 10.008 (−0.4) |
b (Å) | 11.801 | 11.974 (\(+\)1.5) | 11.859 (\(+\)0.5) | 8.685 | 9.036 (\(+\)4.0) | 8.827 (\(+\)1.6) |
c (Å) | 10.910 | 11.339 (\(+\)3.9) | 10.809 (−0.9) | 5.3108 | 5.3013 (−0.2) | 5.3325 (\(+\)0.4) |
\(\beta (^{\circ }\)) | 91.514 | 91.966 | 91.702 | 89.94 | 89.801 | 90.051 |
