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Information card for entry 4124573
Preview
| Coordinates | 4124573.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [MgFp2(THF)]2 |
|---|---|
| Formula | C36 H36 Fe4 Mg2 O10 |
| Calculated formula | C36 H36 Fe4 Mg2 O10 |
| SMILES | C1[Fe]2345([cH]6[cH]5[cH]4[cH]3[cH]26)(C#[O])[Mg]([O]#C[Fe]2345(C#[O])([cH]6[cH]5[cH]4[cH]3[cH]26)[Mg]([O]#1)([O]1CCCC1)[Fe]1234(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15)([O]1CCCC1)[Fe]1234(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15 |
| Title of publication | Probing the Limits of Alkaline Earth-Transition Metal Bonding: An Experimental and Computational Study. |
| Authors of publication | Blake, Matthew P.; Kaltsoyannis, Nikolas; Mountford, Philip |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 38 |
| Pages of publication | 12352 - 12368 |
| a | 8.5207 ± 0.0002 Å |
| b | 9.3411 ± 0.0002 Å |
| c | 12.5358 ± 0.0003 Å |
| α | 100.109 ± 0.0011° |
| β | 108.543 ± 0.0011° |
| γ | 104.931 ± 0.0009° |
| Cell volume | 877.18 ± 0.04 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 | 0.0273 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for all reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0236 |
| Weighted residual factors for all reflections included in the refinement | 0.0233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1201 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4124573.cif |
| 159591 | 2015-10-05 | cif/ Adding structures of 4124573, 4124574, 4124575, 4124576, 4124577, 4124578, 4124579, 4124580, 4124581, 4124582, 4124583, 4124584, 4124585, 4124586, 4124587, 4124588, 4124589, 4124590, 4124591, 4124592, 4124593 via cif-deposit CGI script. |
4124573.cif |
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Users of the data should acknowledge the original authors of the
structural data.