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Information card for entry 1507991
Preview
| Coordinates | 1507991.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H118 Si4 W Y4 |
|---|---|
| Calculated formula | C64 H118 Si4 W Y4 |
| SMILES | [Y]1234567([H][Y]89%10%11%12%13%14([c]%15([Si](C)(C)C)[c]8([c]9([c]%10([c]%11%15C)C)C)C)[H]85[Y]59%10%11%15([c]%16([Si](C)(C)C)[c]5([c]9([c]%10([c]%11%16C)C)C)C)([H]%12)([H][Y]59%10%118([c]8([Si](C)(C)C)[c]5([c]9([c]%10([c]%118C)C)C)C)([H]%13)([H]6)[H]%14%15)[H]7[WH5]5678[c]9([c]5([c]6([c]7([c]89C)C)C)C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)[Si](C)(C)C.c1ccccc1 |
| 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 | 13.7848 ± 0.0009 Å |
| b | 20.179 ± 0.0013 Å |
| c | 27.0183 ± 0.0016 Å |
| α | 90° |
| β | 91.457 ± 0.001° |
| γ | 90° |
| Cell volume | 7513.1 ± 0.8 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0723 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.912 |
| 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. |
1507991.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507991.cif |
| 62537 | 2012-07-09 | cif/ Adding structures of 1507991 via cif-deposit CGI script. |
1507991.cif |
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Users of the data should acknowledge the original authors of the
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