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Information card for entry 7055681
Preview
| Coordinates | 7055681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2- Ni-tpmc-binuclear complex |
|---|---|
| Chemical name | [Ni2(tpmc)(?-NO3)](NO3)3 (H2O)2.3H2O |
| Formula | C68 H108 Li2 N24 Ni4 O35.5 |
| Calculated formula | C68 H108 Li2 N24 Ni4 O35.5 |
| SMILES | [Ni]12345[N]6(CC[N]1(CCC[N]17[Ni]89([N](CC1)(CCC6)Cc1[n]8cccc1)([n]1c(cccc1)C7)[O]=N(=[O]4)[O]59)Cc1[n]3cccc1)Cc1[n]2cccc1.[Li]([OH])([OH2])([OH2])[OH2].[Ni]12345[N]6(CC[N]1(CCC[N]17[Ni]89([N](CC1)(CCC6)Cc1[n]8cccc1)([n]1c(cccc1)C7)[O]=N(=[O]4[Li](O)(ON(=O)=O)ON(=O)=O)[O]59)Cc1[n]3cccc1)Cc1[n]2cccc1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.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 | 11.2964 ± 0.0008 Å |
| b | 18.8819 ± 0.0014 Å |
| c | 20.7624 ± 0.0013 Å |
| α | 87.453 ± 0.005° |
| β | 89.238 ± 0.004° |
| γ | 83.96 ± 0.005° |
| Cell volume | 4399.5 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0846 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for significantly intense reflections | 0.1556 |
| Weighted residual factors for all reflections included in the refinement | 0.1705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192220 (current) | 2017-02-17 | cif/7 Fixing Z values and formulae |
7055681.cif |
| 186466 | 2016-09-10 | cif/ Updating files of 7055680, 7055681 Original log message: Adding full bibliography for 7055680--7055681.cif. |
7055681.cif |
| 184275 | 2016-07-07 | cif/ Adding structures of 7055680, 7055681 via cif-deposit CGI script. |
7055681.cif |
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Users of the data should acknowledge the original authors of the
structural data.