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Information card for entry 1517702
Preview
| Coordinates | 1517702.cif |
|---|---|
| External links | PubChem |
| Formula | C72 H70 N8 Ni2 O30 |
|---|---|
| Calculated formula | C72 H70 N8 Ni2 O30 |
| SMILES | [Ni]123([O]=C(O1)[C@H](CC(=O)O)[C@@H](C1=[O][Ni]45(O1)([n]1cccc6ccc7ccc[n]5c7c16)[n]1cccc6ccc5ccc[n]4c5c16)CC(=O)O)([n]1cccc4c1c1[n]2cccc1cc4)[n]1cccc2ccc4ccc[n]3c4c12.OC(=O)C[C@@H](C(=O)O)[C@@H](C(=O)O)CC(=O)[O-].O.O.O.OC(=O)C[C@H](C(=O)O)[C@H](C(=O)O)CC(=O)[O-].O.O.O |
| Title of publication | Novel topological supramolecular architectures based on partially protonated butane-1,2,3,4-tetracarboxylato complexes: Synthesis, structures and magnetic properties |
| Authors of publication | Hong-Lin Zhu; Jin-Li Qi; Jian-Li Lin; Wei Xu; Jiang Wu; Yue-Qing Zheng |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2013 |
| Journal volume | 404 |
| Pages of publication | 49 - 57 |
| a | 10.793 ± 0.002 Å |
| b | 12.864 ± 0.003 Å |
| c | 13.536 ± 0.003 Å |
| α | 80.83 ± 0.03° |
| β | 79.02 ± 0.03° |
| γ | 87.53 ± 0.03° |
| Cell volume | 1821.2 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1573 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.1502 |
| Weighted residual factors for all reflections included in the refinement | 0.24 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.164 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1517702.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517702.cif |
| 123758 | 2014-09-12 | cif/ Adding structures of 1517702 via cif-deposit CGI script. |
1517702.cif |
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Users of the data should acknowledge the original authors of the
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