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Information card for entry 1507988
Preview
| Coordinates | 1507988.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H124 Mo Si4 Y4 |
|---|---|
| Calculated formula | C64 H124 Mo Si4 Y4 |
| SMILES | [Y]12345678([H][Y]9%10%11%12%13%14([H][Y]%15%16%17%18%19%20([H][Y]%21%22%23%24%25([H][MoH]%26%27%28%29([H]%13)([H]%22)([H]1%18)[c]1([c]%29([c]%26([c]%27([c]%281C)C)C)C)C)([H]2)([H]7%19)[c]1([c]%21([c]%23([c]%24([c]%251C)C)C)C)[Si](C)(C)C)([H]8%14)[c]1([Si](C)(C)C)[c]%20([c]%15([c]%16([c]%171C)C)C)C)[c]1([Si](C)(C)C)[c]9([c]%10([c]%11([c]%121C)C)C)C)[c]1([Si](C)(C)C)[c]3([c]4([c]5([c]61C)C)C)C.CCCCCC |
| 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 | 13.5989 ± 0.0015 Å |
| b | 30.857 ± 0.004 Å |
| c | 17.665 ± 0.002 Å |
| α | 90° |
| β | 92.951 ± 0.002° |
| γ | 90° |
| Cell volume | 7402.8 ± 1.5 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1163 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0668 |
| Weighted residual factors for all reflections included in the refinement | 0.0815 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
1507988.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507988.cif |
| 62534 | 2012-07-09 | cif/ Adding structures of 1507988 via cif-deposit CGI script. |
1507988.cif |
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Users of the data should acknowledge the original authors of the
structural data.