Single-crystal X-ray diffraction
Cu-PDA-MOF blue crystals · Single Crystal
D8-QUEST diffractometer with graphite-monochromatic Mo-Kalpha radiation; direct method solution; APEX3 data collection; Mercury and WinGX graphics.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| structure dimensionality | 1D coordination polymer; infinite 1D MOF growing along 001 direction | — | — | Text Qualitative | p003 · 3.2 Single-crystal structure of Cu-PDA-MOF · Figure 2 |
| unit-cell a | a = 7.2060(18) | — | 0.0018 A | Text Exact Reported | CIF · cell parameters |
| unit-cell b | b = 19.029(5) | — | 0.005 A | Text Exact Reported | CIF · cell parameters |
| unit-cell beta | beta = 107.140(7) | — | 0.007 degree | Text Exact Reported | CIF · cell parameters |
| unit-cell c | c = 6.4273(16) | — | 0.0016 A | Text Exact Reported | CIF · cell parameters |
| unit-cell volume | 842.2(4) | — | 0.4 A^3 | Text Exact Reported | CIF · cell parameters |
| checkCIF structure alert summary | 0 A, 0 B, 0 C, 12 G structure alerts; 7 A publication-data alerts | — | — | Text Exact Reported | p002-p003 · checkCIF/PLATON report |
| Cu1-N1 bond distance | Cu1 N1 1.8974(16) | — | 0.0016 A | Text Exact Reported | CIF · geom_bond loop · Table S2 |
| Cu1-O1 bond distance | Cu1 O1 2.0584(13) | — | 0.0013 A | Text Exact Reported | CIF · geom_bond loop · Table S2 |
| Cu1-O3 bond distance | Cu1 O3 2.0407(14) | — | 0.0014 A | Text Exact Reported | CIF · geom_bond loop · Table S2 |
| Cu1-O6 bond distance | Cu1 O6 1.9371(14) | — | 0.0014 A | Text Exact Reported | CIF · geom_bond loop · Table S2 |
| data completeness to theta max | 0.995 | 99.5 % | — | Text Exact Reported | p001 · checkCIF/PLATON report |
| crystallographic density | 2.087 | — | — | Text Exact Reported | CIF · experimental crystal data |
| chemical formula | C7 H7 Cu N O6 | — | — | Text Exact Reported | CIF · chemical formula |
| formula weight | 264.68 | — | — | Text Exact Reported | CIF · chemical formula |
| R factor, I > 2sigma(I) | 0.0266 | — | — | Text Exact Reported | CIF · refinement |
| space group | P 21/c | — | — | Text Exact Reported | CIF · space group |
| wR2 refinement factor | 0.0640 | — | — | Text Exact Reported | CIF · refinement |