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Information card for entry 4317109
Preview
| Coordinates | 4317109.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ni2(TTF-TC)8H20, 4H2O |
|---|---|
| Chemical name | octa aqueous dinickel(II) tetrathiafulvalenetetracarboxylate, water solvate |
| Formula | C10 H24 Ni2 O20 S4 |
| Calculated formula | C10 H24 Ni2 O20 S4 |
| SMILES | C1(SC2=C(S1)C(=O)O[Ni](OC2=O)([OH2])([OH2])([OH2])[OH2])=C1SC2=C(C(=O)O[Ni](OC2=O)([OH2])([OH2])([OH2])[OH2])S1.O.O.O.O |
| Title of publication | Reinvestigation of the MII (M = Ni, Co)/TetraThiafulvaleneTetraCarboxylate System Using High-Throughput Methods: Isolation of a Molecular Complex and Its Single-Crystal-to-Single-Crystal Transformation to a Two-Dimensional Coordination Polymer |
| Authors of publication | Thi Le Anh Nguyen; Thomas Devic; Pierre Mialane; Eric Rivière; Andreas Sonnauer; Norbert Stock; Rezan Demir-Cakan; Mathieu Morcrette; Carine Livage; Jérome Marrot; Jean-Marie Tarascon; Gérard Férey |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 10710 - 10717 |
| a | 13.8635 ± 0.0014 Å |
| b | 5.038 ± 0.0005 Å |
| c | 17.8132 ± 0.0018 Å |
| α | 90° |
| β | 92.724 ± 0.002° |
| γ | 90° |
| Cell volume | 1242.7 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0526 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0724 |
| Weighted residual factors for all reflections included in the refinement | 0.0801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179251 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/71. |
4317109.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4317109.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317109.cif |
| 10621 | 2011-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4317109 via cif-deposit CGI script. |
4317109.cif |
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