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Information card for entry 4064979
Preview
| Coordinates | 4064979.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52.5 H34.5 Cl1.5 Fe4 Ni O12 P2 S4 Se2 |
|---|---|
| Calculated formula | C52.5 H34.5 Cl1.5 Fe4 Ni O12 P2 S4 Se2 |
| SMILES | [Se]1([Fe]2([Fe]1(C#[O])(C#[O])(C#[O])C(S2)=[S][Ni]1([S]=C2[Fe]3([Se]([Fe]3(S2)(C#[O])(C#[O])C#[O])c2ccccc2)(C#[O])(C#[O])C#[O])[P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])c1ccccc1.ClC(Cl)Cl |
| Title of publication | Synthetic and Structural Characterization of Linear and Macrocyclic Ni/Fe/E (E = S, Se) Cluster Complexes |
| Authors of publication | Li, Ling; Song, Li-Cheng; Wang, Miao-Miao; Li, Qian-Li; Song, Hai-Bin |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 18 |
| Pages of publication | 4899 |
| a | 14.75 ± 0.0014 Å |
| b | 18.661 ± 0.002 Å |
| c | 24.165 ± 0.003 Å |
| α | 78.18 ± 0.011° |
| β | 72.796 ± 0.009° |
| γ | 68.781 ± 0.009° |
| Cell volume | 5887.2 ± 1.2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0943 |
| Residual factor for significantly intense reflections | 0.0752 |
| Weighted residual factors for significantly intense reflections | 0.1484 |
| Weighted residual factors for all reflections included in the refinement | 0.1589 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4064979.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064979.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064979.cif |
| 33122 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064979, 4064980, 4064981, 4064982, 4064983, 4064984, 4064985 via cif-deposit CGI script. |
4064979.cif |
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Users of the data should acknowledge the original authors of the
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