Accelrys Material Studio 7.0 / Reflex module; DFTB+ coordinates
Slipped-parallel AB Cu3(HHTP)2 model · Model
Slipped-parallel AB packing model reoptimised; Pawley refinement of experimental PXRD.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| relaxed model a and b lattice parameters | a = b = 21.6768 Angstrom | — | — | Text Exact Reported | S8 · Section 3 · Table S1 |
| relaxed model c lattice parameter | c = 6.6607 Angstrom | — | — | Text Exact Reported | S8 · Section 3 · Table S1 |
| relaxed model gamma angle | gamma = 120 deg; alpha = beta = 90 deg | — | — | Text Exact Reported | S8 · Section 3 · Table S1 |
| Pawley refinement Rp | Rp = 1.65% | — | — | Text Exact Reported | S8 · Section 3 · Figure S7 |
| Pawley refinement Rwp | Rwp = 2.16% | — | — | Text Exact Reported | S8 · Section 3 · Figure S7 |
| model pore size | 1.9 nm | — | — | Text Exact Reported | S8 · Section 3 · Figure S6 |