Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4109426
Preview
| Coordinates | 4109426.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C74 H102 Mn6 N6 O23 |
|---|---|
| Calculated formula | C74 H102 Mn6 N6 O23 |
| SMILES | [Mn]1234([N]([O]5[Mn]678([N](O[Mn]9(Oc%10ccccc%10C(=[N]9O4)CC)([O]16)([OH]CC)[OH]CC)=C(c1c([O]7[Mn]467(Oc9ccccc9C(=[N]4[O]8[Mn]485([N](O[Mn]5([N](O7)=C(c7c(O5)cccc7)CC)([O]64)[OH]CC)=C(c4c([O]38)cccc4)CC)OC(=O)C(C)(C)C)CC)[OH]CC)cccc1)CC)OC(=O)C(C)(C)C)=C(c1c(O2)cccc1)CC)[OH]CC |
| Title of publication | Spin Switching via Targeted Structural Distortion |
| Authors of publication | Constantinos J. Milios; Alina Vinslava; Wolfgang Wernsdorfer; Alessandro Prescimone; Peter A. Wood; Simon Parsons; Spyros P. Perlepes; George Christou; Euan K. Brechin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 6547 - 6561 |
| a | 13.486 ± 0.003 Å |
| b | 14.882 ± 0.003 Å |
| c | 20.822 ± 0.004 Å |
| α | 82.87 ± 0.03° |
| β | 85.73 ± 0.03° |
| γ | 76.51 ± 0.03° |
| Cell volume | 4027.7 ± 1.5 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0969 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for all reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0282 |
| Weighted residual factors for all reflections included in the refinement | 0.0282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178840 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94. |
4109426.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109426.cif |
| 58200 | 2012-05-25 | cif/ Adding structures of 4109426 via cif-deposit CGI script. |
4109426.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.