Table 6.
Observed and calculated structure factors for CCl4 III [15]
| h | k | l | Fobs | Fcalc |
|---|---|---|---|---|
| 0 | 1 | 1 | 26.575 | 26.000 |
| 0 | 1 | 2 | 18.833 | 19.072 |
| 0 | 1 | 3 | 46.223 | 42.693 |
| 0 | 1 | 5 | 31.326 | 33.628 |
| 0 | 1 | 6 | 25.074 | 22.580 |
| 0 | 2 | 4 | 23.671 | 22.330 |
| 0 | 2 | 3 | 18.115 | 18.058 |
| 0 | 2 | 1 | 25.379 | 22.896 |
| 0 | 2 | 2 | 17.702 | 21.996 |
| 0 | 3 | 1 | 20.073 | 19.217 |
| 0 | 3 | 4 | 21.095 | 27.875 |
| 0 | 4 | 1 | 11.308 | 6.888 |
| 0 | 1 | 4 | 24.031 | 28.600 |
| 0 | 0 | 2 | 33.955 | 27.809 |
| 0 | 0 | 4*a | 15.091 | 13.549 |
| 0 | 0 | 6* | 33.846 | 22.551 |
| 0 | 2 | 0* | 83.291 | 80.627 |
| 0 | 4 | 0 | 19.974 | 23.681 |
| −1 | 1 | 3 | 88.900 | 95.104 |
| −1 | 1 | 1 | 52.463 | 53.041 |
| 1 | 1 | 4 | 30.050 | 31.799 |
| 1 | 1 | 5 | 28.924 | 29.708 |
| 1 | 1 | 7 | 29.800 | 27.337 |
| 3 | 3 | 3 | 19.032 | 17.331 |
| 2 | 2 | 4 | 14.399 | 15.029 |
| 2 | 2 | 6 | 20.409 | 17.126 |
| 1 | 1 | 3 | 15.151 | 13.167 |
| 1 | 1 | 6 | 15.526 | 14.143 |
| −2 | 2 | 1 | 17.154 | 11.715 |
| 2 | 2 | 3 | 27.797 | 32.311 |
| −2 | 2 | 4 | 33.556 | 37.779 |
| 3 | 3 | 1 | 13.773 | 13.357 |
| 3 | 3 | 2 | 7.513 | 9.314 |
| −3 | 3 | 2 | 24.416 | 25.312 |
| −2 | 2 | 7 | 11.770 | 14.422 |
| −3 | 3 | 4 | 14.149 | 14.452 |
| −3 | 3 | 7 | 11.645 | 7.326 |
| 4 | 4 | 2 | 14.024 | 9.977 |
| 2 | 1 | 5 | 28.285 | 31.299 |
| −2 | 1 | 1 | 39.141 | 40.119 |
| −2 | 1 | 2 | 68.795 | 80.704 |
| −2 | 1 | 3 | 36.280 | 44.797 |
| −2 | 1 | 5 | 20.399 | 19.128 |
| −2 | 1 | 6 | 13.978 | 9.701 |
| 2 | 1 | 1 | 18.181 | 17.012 |
| 2 | 0 | 2 | 136.471 | 133.854 |
| 1 | 1 | 1 | 37.950 | 37.705 |
| 3 | 1 | 3 | 31.748 | 32.344 |
| 1 | 2 | 1 | 115.847 | 114.322 |
| 1 | 3 | 1 | 17.797 | 13.575 |
| 2 | 2 | 2* | 36.732 | 40.364 |
| 3 | 2 | 3 | 39.749 | 42.664 |
a
The observed structure factors are for the combined sets of data (reduced to 52 unique reflections) and the calculated structure factors are based on the atomic coordinates of the reference structure. Those reflections marked with an asterisk have averaged observed structure factor values which resulted from combining duplicate reflections from the separate groups of data. These data are shown to illustrate the full potential of the method in attempting an analysis of an unknown high pressure polymorph using a relatively high x-ray scattering molecule compared to those materials studied earlier.