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Information card for entry 1507985
Preview
| Coordinates | 1507985.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C61 H119 Mo P Si4 Y4 |
|---|---|
| Calculated formula | C61 H119 Mo P Si4 Y4 |
| SMILES | [Y]12345678([H]9%10[Y]%11%12%13%14%15%16([H][Y]9%17%18%19%20%21([H][Y]9%10%22%23%24([H]%11)([H]1)([H]%19)[c]1([Si](C)(C)C)[c]%22([c]9([c]%23([c]%241C)C)C)C)([H]2)[c]1([Si](C)(C)C)[c]%20([c]%21([c]%17([c]%181C)C)C)C)([H][Mo]129%10([P](C)(C)C)([c]%11([c]%10([c]9([c]2([c]1%11C)C)C)C)C)([H]8)([H]3)[H]%14)[c]1([c]%13([c]%12([c]%15([c]%161C)C)C)C)[Si](C)(C)C)[c]1([c]4([c]5([Si](C)(C)C)[c]6([c]71C)C)C)C |
| Title of publication | Molecular heterometallic hydride clusters composed of rare-earth and d-transition metals. |
| Authors of publication | Shima, Takanori; Luo, Yi; Stewart, Timothy; Bau, Robert; McIntyre, Garry J.; Mason, Sax A.; Hou, Zhaomin |
| Journal of publication | Nature chemistry |
| Year of publication | 2011 |
| Journal volume | 3 |
| Journal issue | 10 |
| Pages of publication | 814 - 820 |
| a | 13.8691 ± 0.0011 Å |
| b | 22.8409 ± 0.0018 Å |
| c | 24.1291 ± 0.0019 Å |
| α | 90° |
| β | 91.841 ± 0.002° |
| γ | 90° |
| Cell volume | 7639.7 ± 1 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0736 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0718 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.832 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507985.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507985.cif |
| 62531 | 2012-07-09 | cif/ Adding structures of 1507985 via cif-deposit CGI script. |
1507985.cif |
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Users of the data should acknowledge the original authors of the
structural data.