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Information card for entry 7055680
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| Coordinates | 7055680.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1- Ni-tpmc_binuclear complex |
|---|---|
| Chemical name | [Ni2(tpmc)(?-NO3)](NO3)3 (H2O)2 |
| Formula | C34 H54 Li N13 Ni2 O20 |
| Calculated formula | C34 H54 Li N13 Ni2 O20 |
| SMILES | C1C[N]23CCC[N]45CC[N]67CCC[N]81Cc1cccc[n]1[Ni]138([O]3[Ni]57([n]5c(C4)cccc5)([n]4c(C6)cccc4)[O]=N3=[O]1)[n]1c(C2)cccc1.O=N(=O)[O-].O.[OH2][Li]1([OH2])([OH2])([O]=N(=O)O1).O=N(=O)[O-].O=N(=O)[O-].O |
| Title of publication | Adsorption of water induces a reversible structural phase transition and colour change in new nickel(ii) macrocyclic complexes forming flexible supramolecular networks |
| Authors of publication | Ruiz-Herrera, Brenda Lizette; Flores-Álamo, Marcos; Toscano, Rubén Alfredo; Escudero, Roberto; Sosa-Torres, Martha Elena |
| Journal of publication | New J. Chem. |
| Year of publication | 2016 |
| Journal volume | 40 |
| Journal issue | 9 |
| Pages of publication | 7465 |
| a | 11.2417 ± 0.0007 Å |
| b | 18.3142 ± 0.0011 Å |
| c | 22.6389 ± 0.0013 Å |
| α | 90° |
| β | 101.822 ± 0.006° |
| γ | 90° |
| Cell volume | 4562.1 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0825 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.147 |
| Weighted residual factors for all reflections included in the refinement | 0.1661 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186466 (current) | 2016-09-10 | cif/ Updating files of 7055680, 7055681 Original log message: Adding full bibliography for 7055680--7055681.cif. |
7055680.cif |
| 184275 | 2016-07-07 | cif/ Adding structures of 7055680, 7055681 via cif-deposit CGI script. |
7055680.cif |
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Users of the data should acknowledge the original authors of the
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