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Information card for entry 2312027
Preview
| Coordinates | 2312027.cif |
|---|---|
| Structure factors | 2312027.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[[diaqua-[μ~4~-2,2'-[terephthaloylbis(azanediyl)]diacetato]calcium(II)] monohydrate] |
|---|---|
| Formula | C12 H16 Ca N2 O9 |
| Calculated formula | C12 H16 Ca N2 O9 |
| Title of publication | A two-dimensional calcium (II) coordination polymer constructed from 2,2'-[terephthaloylbis(azanediyl)]diacetate: synthesis, structure and properties. |
| Authors of publication | Liu, Huang Huang; Liang, Chu Heng; Liu, Yan; Zhang, Hong Tao |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | Pt 11 |
| Pages of publication | 675 - 682 |
| a | 6.661 ± 0.003 Å |
| b | 9.833 ± 0.005 Å |
| c | 12.612 ± 0.006 Å |
| α | 74.277 ± 0.006° |
| β | 79.224 ± 0.006° |
| γ | 84.609 ± 0.007° |
| Cell volume | 780.3 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0747 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0827 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273083 (current) | 2022-02-22 | cif/ hkl/ Adding structures of 2312027 via cif-deposit CGI script. |
2312027.cif 2312027.hkl |
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