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Information card for entry 7128427
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| Coordinates | 7128427.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Bis-[N-(2,6-di{pyrazol-1-yl}pyrid-4-yl)acetamide]iron(II) ditetrafluoroborate methanol solvate |
|---|---|
| Formula | C27 H28 B2 F8 Fe N12 O3 |
| Calculated formula | C27 H28 B2 F8 Fe N12 O3 |
| SMILES | [Fe]1234([n]5c(cc(cc5n5[n]2ccc5)NC(=O)C)n2[n]1ccc2)[n]1c(cc(cc1n1[n]4ccc1)NC(=O)C)n1[n]3ccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CO |
| Title of publication | The number and shape of lattice solvent molecules controls spin-crossover in an isomorphous series of crystalline solvate salts. |
| Authors of publication | Berdiell, Izar Capel; Kulmaczewski, Rafal; Shahid, Namrah; Cespedes, Oscar; Halcrow, Malcolm A. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 53 |
| Pages of publication | 6566 - 6569 |
| a | 8.2085 ± 0.0002 Å |
| b | 38.9652 ± 0.0011 Å |
| c | 10.8625 ± 0.0003 Å |
| α | 90° |
| β | 105.691 ± 0.003° |
| γ | 90° |
| Cell volume | 3344.85 ± 0.16 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0645 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1407 |
| Weighted residual factors for all reflections included in the refinement | 0.1424 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267004 (current) | 2021-07-05 | cif/ Updating files of 7128414, 7128415, 7128416, 7128417, 7128418, 7128419, 7128420, 7128421, 7128422, 7128423, 7128424, 7128425, 7128426, 7128427, 7128428, 7128429, 7128430, 7128431 Original log message: Adding full bibliography for 7128414--7128431.cif. |
7128427.cif |
| 265811 | 2021-06-05 | cif/ Adding structures of 7128427 via cif-deposit CGI script. |
7128427.cif |
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