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Information card for entry 4343898
Preview
| Coordinates | 4343898.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | LCrMn2.2.2 CryptK |
|---|---|
| Formula | C57 H96 Cr K Mn N6 O6 P3 |
| Calculated formula | C57 H96 Cr K Mn N6 O6 P3 |
| SMILES | c12ccccc1N1C[P](C(C)C)(C(C)C)[Mn]34[Cr]561[N]2(c1ccccc1N5C[P]3(C(C)C)C(C)C)c1ccccc1N6C[P]4(C(C)C)C(C)C.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9 |
| Title of publication | Pushing the Limits of Delta Bonding in Metal-Chromium Complexes with Redox Changes and Metal Swapping. |
| Authors of publication | Eisenhart, Reed J.; Rudd, P. Alex; Planas, Nora; Boyce, David W.; Carlson, Rebecca K.; Tolman, William B.; Bill, Eckhard; Gagliardi, Laura; Lu, Connie C. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 15 |
| Pages of publication | 7579 - 7592 |
| a | 11.3119 ± 0.0007 Å |
| b | 11.3119 ± 0.0007 Å |
| c | 28.5164 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3160.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 147 |
| Hermann-Mauguin space group symbol | P -3 |
| Hall space group symbol | -P 3 |
| Residual factor for all reflections | 0.0361 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0689 |
| Weighted residual factors for all reflections included in the refinement | 0.0722 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4343898.cif |
| 160490 | 2015-10-06 | cif/ Updating files of 4343895, 4343896, 4343897, 4343898, 4343899 Original log message: Adding full bibliography for 4343895--4343899.cif. |
4343898.cif |
| 151477 | 2015-07-14 | cif/ Adding structures of 4343895, 4343896, 4343897, 4343898, 4343899 via cif-deposit CGI script. |
4343898.cif |
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