Table 1. Refinement statistics for α-FOX-7 from spherical (XL) and nonspherical (NoSpherA2) refinements .
| Temp(K) | No. of reflections [all, >2σ(I)] | R 1(F) a XL | R 1(F) a NoSpherA2 | Δρ XL (e Å−3) | Δρ NoSpherA2 (e Å−3) | ||
|---|---|---|---|---|---|---|---|
| 80 | 1536, 1414 | 0.0364 | 0.0267 | 0.427 | −0.400 | 0.256 | −0.268 |
| 100 | 1536, 1400 | 0.0368 | 0.0261 | 0.481 | −0.335 | 0.216 | −0.206 |
| 120 | 1539, 1394 | 0.0381 | 0.0279 | 0.445 | −0.340 | 0.213 | −0.224 |
| 140 | 1540, 1389 | 0.0401 | 0.0299 | 0.426 | −0.331 | 0.227 | −0.222 |
| 164 | 1542, 1375 | 0.0400 | 0.0309 | 0.362 | −0.339 | 0.228 | −0.265 |
| 200 | 1560, 1363 | 0.0435 | 0.0334 | 0.343 | −0.304 | 0.180 | −0.186 |
| 240 | 1577, 1340 | 0.0502 | 0.0387 | 0.335 | −0.386 | 0.207 | −0.215 |
| 280 | 1576, 1222 | 0.0692 | 0.0574 | 0.616 | −0.452 | 0.486 | −0.318 |
| 320 | 1592, 1124 | 0.0849 | 0.0774 | 0.755 | −0.472 | 0.709 | −0.426 |
| 360 | 1607, 1029 | 0.0995 | 0.0949 | 0.710 | −0.504 | 0.681 | −0.501 |
Note: (a) R 1(F) = Σ||F o| – |F c||/Σ|F o|.