Table 1. Crystal Data and Refinement Parameters for K3Sc(IO3)6 and KSc(IO3)3Cl.
| empirical formula | K3Sc(IO3)6 | KSc(IO3)3Cl |
| formula weight | 1211.66 | 644(1) |
| temperature (K) | 294(2) | 294(2) |
| wavelength (Å) | 0.71073 | 0.71073 |
| crystal system | orthorhombic | trigonal |
| space group | Fdd2 | R3 |
| a (Å) | 39.507(3) | 8.087(1) |
| b (Å) | 8.251(1) | 8.087(1) |
| c (Å) | 11.328(1) | 27.577(1) |
| volume (Å3) | 3692.5(4) | 1562.11(13) |
| Z | 8 | 6 |
| density calc. (g cm–3) | 4.359 | 4.109 |
| F(000) | 4320.0 | 1728 |
| crystal color | colorless | colorless |
| crystal habit | plate | orthorhombic |
| crystal size | 0.05 × 0.05 × 0.01 | 0.1 × 0.08 × 0.05 |
| θ range for data collection (deg) | 3.098–26.361 | 2.216–46.484 |
| index ranges | –49 ≤ h ≤ 47 | –16 ≤ h ≤ 16 |
| –7 ≤ k ≤ 10 | –16 ≤ k ≤ 16 | |
| –14 ≤ l ≤ 14 | –54 ≤ l ≤ 44 | |
| reflections collected | 6040 | 20,073 |
| independent reflections | 1378 [R(int) = 0.039] | 4576 [R(int) = 0.0316] |
| Flack parameter | 0.11(4) | 0.47(3) |
| data/restraints/parameters | 1703/1/83 | 5220/1/91 |
| refinement method | full-matrix least squares refinement on F2 | full-matrix least squares refinement on F2 |
| goodness-of-fit on F2 | 1.133 | 1.105 |
| final R indices | R1 = 0.0401 | R1 = 0.0223 |
| [I > 2σ(I)]α | wR2 = 0.0562 | wR2 = 0.0443 |
| R indices all data | R1 = 0.0625 | R1 = 0.0300 |
| wR2 = 0.0603 | wR2 = 0.046 |