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Information card for entry 2020583
Preview
| Coordinates | 2020583.cif |
|---|---|
| Structure factors | 2020583.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Poly[[diaqua[μ~4~-(4,5-dicyano-1,2-phenylene)bis(phosphonato)][μ~3~-(4,5-dicyano-1,2-phenylene)bis(phosphonato)]dicalcium(II)] tetrahydrate] |
|---|---|
| Formula | C16 H20 Ca2 N4 O18 P4 |
| Calculated formula | C16 H18 Ca2 N4 O18 P4 |
| Title of publication | A ladder coordination polymer based on Ca^2+^ and (4,5-dicyano-1,2-phenylene)bis(phosphonic acid): crystal structure and solution-state NMR study |
| Authors of publication | Venkatramaiah, Nutalapati; Mendes, Ricardo F.; Silva, Artur M. S.; Tomé, João P. C.; Almeida Paz, Filipe A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 9 |
| a | 16.4384 ± 0.0011 Å |
| b | 25.2929 ± 0.0018 Å |
| c | 6.9599 ± 0.0005 Å |
| α | 90° |
| β | 91.493 ± 0.003° |
| γ | 90° |
| Cell volume | 2892.8 ± 0.4 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.073 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1249 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186039 (current) | 2016-08-27 | cif/ hkl/ Adding structures of 2020583 via cif-deposit CGI script. |
2020583.cif 2020583.hkl |
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Users of the data should acknowledge the original authors of the
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