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Information card for entry 7117666
Preview
| Coordinates | 7117666.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H44 Cl4 Mn8 O8 P4 |
|---|---|
| Calculated formula | C50 H44 Cl4 Mn8 O8 P4 |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]1[Mn]167892345[P]2([Mn]345%10%11%12%136([cH]6[cH]5[cH]4[cH]3[cH]%106)[P]1([Mn]1345(C#[O])(C#[O])[cH]6[cH]1[cH]3[cH]4[cH]56)[Mn]13456%109%13([cH]9[cH]6[cH]4[cH]3[cH]19)[P]7([Mn]134682%12%10([cH]2[cH]1[cH]3[cH]4[cH]62)[P]%115[Mn]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O])[Mn]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O])[Mn]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O].C(Cl)Cl.C(Cl)Cl |
| Title of publication | The synthesis of the heterocubane cluster [{CpMn}4(mu3-P)4] as a tetrahedral shaped starting material for the formation of polymeric coordination compounds |
| Authors of publication | Sebastian Heinl; Konrad Kiefer; Gabor Balazs; Claudia Wickleder; Manfred Scheer |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 13474 |
| a | 29.4777 ± 0.0008 Å |
| b | 11.0635 ± 0.0003 Å |
| c | 21.2608 ± 0.0006 Å |
| α | 90° |
| β | 132.06 ± 0.004° |
| γ | 90° |
| Cell volume | 5147.9 ± 0.4 Å3 |
| Cell temperature | 123.01 ± 0.1 K |
| Ambient diffraction temperature | 123.01 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0343 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0652 |
| Weighted residual factors for all reflections included in the refinement | 0.0667 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 171425 (current) | 2015-12-10 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with empty values from multiple entries. |
7117666.cif |
| 153764 | 2015-08-28 | cif/ Adding structures of 7117660, 7117661, 7117662, 7117663, 7117664, 7117665, 7117666 via cif-deposit CGI script. |
7117666.cif |
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Users of the data should acknowledge the original authors of the
structural data.