Table 2. Crystallographic Data and Pore Metrics of MOF-520 after Retrofitting with BPDC, MOF-520-BPDC, as a Function of Hydrostatic Pressure.
| pressure/GPa | a/Å | c/Å | unit cell vol/Å3 | pore vol/Å3 | electron count/e– | electron count per pore vol/e– Å–3 |
|---|---|---|---|---|---|---|
| 0.0001 | 19.215(4) | 36.779(4) | 13580(6) | 9104.1 | 8612 | ∼0.95 |
| 0.32(2)a | 19.2263(19) | 36.708(3) | 13569(3) | 8992.7 | 6989 | ∼0.77 |
| 0.64(2) | 19.1965(10) | 36.699(2) | 13523.9(16) | 9031.8 | 9455 | ∼1.04 |
| 1.12(2) | 19.185(2) | 36.720(2) | 13515(2) | 9080.1 | 9464 | ∼1.04 |
| 1.67(2) | 19.156(2) | 36.710(2) | 13471(3) | 9054.4 | 9792 | ∼1.08 |
| 2.26(2) | 19.123(2) | 36.648(3) | 13401(3) | 9023.6 | 10519 | ∼1.16 |
| 2.45(2)a | 19.083(4) | 36.725(7) | 13374(6) | 8888.5 | 12365 | ∼1.39 |
| 2.86(2) | 19.086(2) | 36.593(3) | 13330(3) | 8942 | 11046 | ∼1.23 |
| 3.32(5)a | 19.0287(13) | 36.5400(17) | 13230.8(19) | 8825.8 | 9673 | ∼1.09 |
| 4.20(5) | 18.955(4) | 36.464(4) | 13101(5) | 8712.1 | 9756 | ∼1.12 |
| 4.71(5)a | 18.933(3) | 36.424(4) | 13056(4) | 8640.2 | 9979 | ∼1.15 |
| 5.33(5) | 18.857(3) | 36.302(7) | 12909(4) | 8572.3 | 10360 | ∼1.21 |
a
Measured upon decompression.