Table 1. Crystallographic data and structural refinement.
Compound | Y-ftw-MOF-1 | Y-ftw-MOF-2 | Y-ftw-MOF-3 |
Formula | C114H86O52Y6 | C138H78O35Y6 | C162H78O32Y6 |
FW | 2821.29 | 2829.46 | 3069.70 |
Crystal system | Cubic | Cubic | Cubic |
Space group | Pm3m | Im3 | Im3 |
a (Å) | 19.3042(5) | 40.048(3) | 48.111(16) |
V (Å3) | 7193.8(3) | 64 229(13) | 111 362(112) |
Z, Dcal (g cm–3) | 1 | 8 | 8 |
θ max (°) | 131.92 | 88.92 | 72.688 |
R int | 0.0577 | 0.1045 | n/a a |
R 1 (I > 2σ(I0)) | 0.0834 | 0.0983 | 0.0779 |
wR2 (all data) | 0.2626 | 0.2493 | 0.2196 |
GOF | 1.189 | 1.174 | 0.871 |
Δρmax/Δρmin (e Å–3) | 0.60/–0.88 | 2.27/–0.83 | 1.01/–0.63 |
a R int is missing due to the fact that de-twinned data have been imported from an FCF file (containing merged data) generated by Shelxl-2013 with LIST 8 instruction.