Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7128420
Preview
| Coordinates | 7128420.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis-[N-(2,6-di{pyrazol-1-yl}pyrid-4-yl)acetamide]iron(II) ditetrafluoroborate bis-nitromethane solvate |
|---|---|
| Formula | C28 H30 B2 F8 Fe N14 O6 |
| Calculated formula | C28 H30 B2 F8 Fe N14 O6 |
| 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-].CN(=O)=O.[B](F)(F)(F)[F-].CN(=O)=O |
| 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 | 20.7377 ± 0.0003 Å |
| b | 8.8852 ± 0.0002 Å |
| c | 19.6895 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3627.96 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
7128420.cif |
| 265804 | 2021-06-05 | cif/ Adding structures of 7128420 via cif-deposit CGI script. |
7128420.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.