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. 2015 Apr 15;6(7):4095–4102. doi: 10.1039/c5sc00614g

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)
V3) 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
Δρmaxρmin (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.