Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4111101
Preview
| Coordinates | 4111101.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C72 H60 F36 Mn3 N6 O3 P2 |
|---|---|
| Calculated formula | C72 H60 F36 Mn3 N6 O3 P2 |
| Title of publication | Assembly of Triangular Trimetallic Complexes by Triamidophosphine Ligands: Spin-Frustrated Mn2+ Plaquettes and Diamagnetic Mg2+ Analogues with a Combined Through-Space, Through-Bond Pathway for 31P-31P Spin-Spin Coupling |
| Authors of publication | Jillian A. Hatnean; Ritu Raturi; Julie Lefebvre; Daniel B. Leznoff; Gavin Lawes; Samuel A. Johnson |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 14992 - 14999 |
| a | 16.2034 ± 0.0017 Å |
| b | 21.886 ± 0.002 Å |
| c | 22.723 ± 0.002 Å |
| α | 90° |
| β | 90.172 ± 0.001° |
| γ | 90° |
| Cell volume | 8058.2 ± 1.3 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0685 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1339 |
| Weighted residual factors for all reflections included in the refinement | 0.1461 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4111101.cif |
| 178882 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/11. |
4111101.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111101.cif |
| 60625 | 2012-06-15 | cif/ Adding structures of 4111101 via cif-deposit CGI script. |
4111101.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.