Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507992
Preview
| Coordinates | 1507992.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C65 H116 Mo Si4 Y4 |
|---|---|
| Calculated formula | C65 H116 Mo Si4 Y4 |
| SMILES | [Y]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)[Si](C)(C)C)[H]1[Y]2349%10([c]%11([Si](C)(C)C)[c]2([c]3([c]4([c]9%11C)C)C)C)([H]2[Y]349%11%121([c]1([Si](C)(C)C)[c]3([c]4([c]9([c]%111C)C)C)C)([H]5)[H]8[Mo]13458([c]9([c]1([c]3([c]4([c]59C)C)C)C)C)([H]7)[H][Y]13452([c]2([c]5([c]4([c]3([c]12C)C)C)C)[Si](C)(C)C)([H]%10)[H]%128)[H]6.Cc1ccccc1 |
| 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 | 13.292 ± 0.0008 Å |
| b | 30.7831 ± 0.0017 Å |
| c | 17.8644 ± 0.0011 Å |
| α | 90° |
| β | 92.393 ± 0.001° |
| γ | 90° |
| Cell volume | 7303.2 ± 0.7 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 | 0.1455 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1507992.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507992.cif |
| 62538 | 2012-07-09 | cif/ Adding structures of 1507992 via cif-deposit CGI script. |
1507992.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.