Table 1. Calculated and experimentally observed volumetric thermal expansion coefficients in units of 10–6 K–1. The temperature range is the range used for the experimentally determined structures used in the regression; CSD reference codes for the structures used are given in the ESI. Errors are quoted for all experimental values from the standard errors of the regression, apart from DPYRAM, for which only two structures are available. Room temperature structures are taken as 293 K.
| Structure | Calc. α | Exp. α | Temp. range [K] |
| MNPHOL mc | 211.9 | 214.6 ± 14.9 | 95–350 |
| ETDIAM Iα | 270.5 | 193.0 ± 38.7 | 130–274 |
| FURHUV β | 187.3 | 154.6 ± 24.6 | 100–218 |
| GLURAC β | 164.6 | 206.6 ± 21.5 | 120–373 |
| HXACAN I | 154.4 | 156.9 ± 15.3 | 20–330 |
| ADIPAC I | 173.8 | 198.4 ± 11.3 | 100–293 |
| DPYRAM mc | 178.9 | 164.8 | 150–293 |
| PYRZIN β | 155.3 | 181.1 ± 12.3 | 90–293 |
| MA%E = 15.0% | |||