Crystallographic data and structure refinement for MIL-53(In)_X_lp_DMF materials (bulk crystal).
| Compound | MIL-53(In)_(OH)2_lp_DMF | MIL-53(In)_Br_lp_DMF | MIL-53(In)_NO2_lp_DMF |
|---|---|---|---|
| Empirical formula | C8H4InO8 | C8BrInO5 | C8InNO7 |
| Formular weight | 342.93 | 370.81 | 336.91 |
| λ (Å) | 0.71073 | 0.71073 | 0.71073 |
| Crystal system | Orthorhombic | Orthorhombic | Orthorhombic |
| Space group | Cmca (no. 64) | Imma (no. 74) | Imma (no. 74) |
| a (Å) | 37.4012 (11) | 17.4254 (9) | 18.6290 (9) |
| b (Å) | 23.0052 (7) | 7.2516 (3) | 7.3019 (4) |
| c (Å) | 7.1553 (2) | 13.3713 (6) | 11.4527 (6) |
| α (°) | 90.00 | 90.00 | 90.00 |
| β (°) | 90.00 | 90.00 | 90.00 |
| γ (°) | 90.00 | 90.00 | 90.00 |
| V (Å3) | 6156.6 (3) | 1689.62 (14) | 1557.88 (14) |
| Z | 16 | 4 | 4 |
| Temperature (K) | 293 (2) | 293 (2) | 293 (2) |
| θ Range (°) | 1.09 to 25.00 | 3.05 to 24.99 | 2.09 to 25.00 |
| ρ calcd (g cm−3) | 1.480 | 1.458 | 1.436 |
| μ (mm−1) | 1.555 | 3.760 | 1.533 |
| GOF on F2 | 1.011 | 1.058 | 1.036 |
| R a, Rwb [I > 2δ (I)] | 0.0363, 0.1375 | 0.0435, 0.1183 | 0.0472, 0.1550 |
| R a, Rwb (all data) | 0.0384, 0.1400 | 0.0486, 0.1235 | 0.0538, 0.1682 |
a
R = Σ‖Fo| − |Fc‖/Σ|Fo|.
b
R w = [Σw(Fo2 – Fc2)/Σw(Fo2)2]1/2.