Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2023339
Preview
| Coordinates | 2023339.cif |
|---|---|
| Structure factors | 2023339.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[[μ-aqua-diaqua{μ~4~-2,2'-[terephthaloylbis(azanediyl)]diacetato}barium(II)] dihydrate] |
|---|---|
| Formula | C12 H20 Ba N2 O11 |
| Calculated formula | C12 H20 Ba N2 O11 |
| Title of publication | A twofold interpenetrated three-dimensional barium(II) metal–organic framework constructed from 2,2′-[terephthaloylbis(azanediyl)]diacetate: synthesis, structure, dihydrogen bonding and spectroscopic properties |
| Authors of publication | Zhao, Xin-Yi; Yu, Hai-Yan; Zhang, Hong-Tao |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | 1 |
| Pages of publication | 43 - 53 |
| a | 6.813 ± 0.004 Å |
| b | 8.058 ± 0.004 Å |
| c | 16.011 ± 0.009 Å |
| α | 101.781 ± 0.007° |
| β | 91.365 ± 0.007° |
| γ | 92.345 ± 0.007° |
| Cell volume | 859.3 ± 0.8 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 | 0.0693 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0722 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297027 (current) | 2025-01-01 | cif/ hkl/ Adding structures of 2023339 via cif-deposit CGI script. |
2023339.cif 2023339.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.