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Information card for entry 7216440
Preview
| Coordinates | 7216440.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H27 N5 O11 Zr |
|---|---|
| Calculated formula | C23 H27 N5 O11 Zr |
| SMILES | [Zr]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)(OC(=O)c1[n]4c(ccc1)C(=O)O2)([O]=CN(C)C)[O]=CN(C)C.O=CN(C)C |
| Title of publication | A molecular porous zirconium‒organic material exhibiting highly selective CO2 adsorption, high thermal stability, reversible hydration, facile ligand exchange and exclusive dimerization of phenylacetylene |
| Authors of publication | Lee, Nam Hee; Lee, Dong Woo; Yeo, Hakmin; Kwak, Kyungwon; Chun, Hyang Sook; Ok, Kang Min |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 25 |
| Pages of publication | 5619 |
| a | 30.4402 ± 0.0013 Å |
| b | 11.6778 ± 0.0004 Å |
| c | 15.9518 ± 0.0006 Å |
| α | 90° |
| β | 99.695 ± 0.003° |
| γ | 90° |
| Cell volume | 5589.5 ± 0.4 Å3 |
| Cell temperature | 173 ± 0.2 K |
| Ambient diffraction temperature | 173 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1339 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.724 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180495 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/64. |
7216440.cif |
| 116049 | 2014-06-06 | cif/ Adding structures of 7216439, 7216440, 7216441 via cif-deposit CGI script. |
7216440.cif |
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Users of the data should acknowledge the original authors of the
structural data.