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Information card for entry 7216123
Preview
| Coordinates | 7216123.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Ni4(bpta)4(fumarate)4(H2O)4].4H2O |
|---|---|
| Formula | C80 H108 N12 Ni4 O24 |
| Calculated formula | C80 H108 N12 Ni4 O24 |
| SMILES | [n]12c(cccc1)C[N]1(C(C)(C)C)Cc3[n](cccc3)[Ni]321(OC(=O)C=CC(=O)O[Ni]12([n]4c(C[N]1(Cc1[n]2cccc1)C(C)(C)C)cccc4)([OH2])OC(=O)C=CC(=O)O[Ni]12([n]4c(cccc4)C[N]1(C(C)(C)C)Cc1[n]2cccc1)(OC(=O)C=CC(=O)O[Ni]12([n]4c(C[N]1(Cc1[n]2cccc1)C(C)(C)C)cccc4)([OH2])OC(=O)C=CC(=O)O3)[OH2])[OH2].O.O.O.O |
| Title of publication | Tuning the formation of dicarboxylate linker-assisted supramolecular 1D chains and squares of Ni(ii) using coordination and hydrogen bonds |
| Authors of publication | Khullar, Sadhika; Gupta, Vijay; Mandal, Sanjay K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 25 |
| Pages of publication | 5705 |
| a | 9.1706 ± 0.0009 Å |
| b | 14.658 ± 0.0012 Å |
| c | 16.5447 ± 0.0016 Å |
| α | 75.264 ± 0.005° |
| β | 83.445 ± 0.006° |
| γ | 87.664 ± 0.006° |
| Cell volume | 2136.6 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0955 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.1123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.897 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180492 (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 7/21/61. |
7216123.cif |
| 116164 | 2014-06-07 | cif/ Updating files of 7216121, 7216122, 7216123, 7216124 Original log message: Adding full bibliography for 7216121--7216124.cif. |
7216123.cif |
| 114351 | 2014-05-23 | cif/ Adding structures of 7216121, 7216122, 7216123, 7216124 via cif-deposit CGI script. |
7216123.cif |
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Users of the data should acknowledge the original authors of the
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