Crystallographic and structural data for 2 at ambient pressure and variable applied pressures in a pressure-transmitting medium of DMF or Fluorinert® FC-70. Reduced pore volumes and contents are given.
| 270a K | 0.10 GPa | 0.33 GPa | 0.10 GPa | 0.32 GPa | |
|---|---|---|---|---|---|
| PTM | n/a | DMF | DMF | Fluorinert® FC-70 | Fluorinert® FC-70 |
| Space group | I4/mcm | I4/mcm | P4/mmm | I4/mcm | I4/mcm |
| a, b (Å) | 15.1208(10) | 15.110(1) | 10.6890(6) | 15.130(18) | 14.9647(9) |
| c (Å) | 19.314(2) | 19.2672(12) | 9.6506(5) | 19.32(4) | 19.266(4) |
| V (Å3) | 4415.9(6) | 4398.9(6) | 1102.63(10) | 4423.0(12) | 4314.4(11) |
| Pore V (Å3) | n/a | 438 | 511 | 647 | 502 |
| DMF per pore (refined, SQUEEZE) | 4 | 4, 4.5 | n/a, 4.5 | 4, 5.5 | 4, 4.5 |
| Zn1–N1 (Å) | 2.056(3) | 2.051(8) | 2.063(9) | 2.05(3) | 2.08(3) |
| Zn1–O1 (Å) | 2.046(3) | 2.045(6) | 2.041(6) | 2.054(7) | 2.040(10) |
| Zn-bdcb (°) | 162.4(4) | 164.5(6) | 164.9(5) | 163.5(5) | 163.4(10) |
| Zn⋯Znc (Å) | 2.951(1) | 2.954(2) | 2.9658(16) | 2.984(12) | 3.03(1) |
a
From CSD reference: ‘HIVSAI’ (deposit no. 986887)36 at ambient pressure and 270 K.
b
Zn–O1/O2–C1–C2 torsional angle.
c
Intra-paddlewheel distance.