Table 7. 150 K and room-temperature (RT) unit-cell dimensions for 1, 2, 4a, and 4b .
RT data were obtained from powder XRD patterns via Rietveld refinement (see supporting information for Rietveld plots).
| 1, 150 K | 1, RT | 2, 150 K | 2, RT | ||
|---|---|---|---|---|---|
| a (Å) | 11.1584 (8) | 11.230 (1) | 16.4556 (6) | 16.5879 (2) | |
| b (Å) | 13.6425 (14) | 13.766 (1) | 10.3205 (3) | 10.4952 (8) | |
| c (Å) | 36.061 (4) | 36.455 (3) | 20.1636 (8) | 20.183 (2) | |
| β (°) | 90 | 90 | 109.1832 (15) | 109.238 (2) | |
| V (Å3) | 5489.5 (9) | 5636 (1) | 3234.2 (2) | 3317.4 (4) | |
| ρ (Mg m−3) | 1.344 | 1.309 | 1.379 | 1.344 | |
| R wp (%) | 19.99 | 20.48 | |||
| R exp (%) | 15.67 | 13.27 | |||
| S | 1.27 | 1.54 | |||
| 4a, 150 K | 4a, RT | 4b, 150 K | 4b, RTa | ||
| a (Å) | 12.6384 (5) | 12.7267 (4) | 12.8661 (8) | 12.720 (1) | 12.7242 (8) |
| b (Å) | 7.9259 (3) | 8.0157 (3) | 8.0386 (5) | 8.0094 (5) | 8.0116 (6) |
| c (Å) | 17.5249 (8) | 17.6438 (7) | 17.4704 (10) | 17.626 (2) | 17.632 (1) |
| β (°) | 99.8450 (17) | 99.7928 (6) | 101.093 (3) | 99.836 (2) | 99.813 (1) |
| V (Å3) | 1729.63 (12) | 1773.7 (1) | 1773.13 (19) | 1769.4 (3) | 1771.2 (2) |
| ρ (Mg m−3) | 1.342 | 1.309 | 1.360 | 1.311 | 1.361 |
| R wp (%) | 5.57 | 30.65 | 28.65 | ||
| R exp (%) | 10.78 | 10.50 | 14.26 | ||
| S | 1.94 | 2.12 | 2.01 | ||
Note: (a) data from two independent samples and Rietveld refinements.