Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105477
Preview
| Coordinates | 2105477.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | I3 Nb10 Se40 |
|---|---|
| Calculated formula | I3 Nb10 Se40 |
| SMILES | [Nb]123[Se]4[Se]1[Nb]4156([Se]2[Se]31)([Se]1[Se]52)[Se]3[Se]6[Nb]12345([Se]1[Se]52)[Se]3[Se]4[Nb]12345([Se]1[Se]52)[Se]3[Se]4[Nb]12345([Se]1[Se]52)[Se]3[Se]4[Nb]12345([Se]1[Se]52)[Se]3[Se]4[Nb]12345([Se]1[Se]52)[Se]3[Se]4[Nb]12345([Se]1[Se]52)[Se]3[Se]4[Nb]12345([Se]1[Se]52)[Se]3[Se]4[Nb]12345([Se][Se]5)[Se][Se]4.[I-].[I-].[I-] |
| Title of publication | Structural phase transition and related electronic properties in quasi-one-dimensional (NbSe~4~)~10/3~I |
| Authors of publication | Zubko, Maciej; Kusz, Joachim; Prodan, Albert; Šturm, Sašo; van Midden, Herman J. P.; Bennett, J. Craig; Dubin, Grzegorz; Zupanič, Erik; Böhm, Horst |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | 229 - 237 |
| a | 9.4415 ± 0.0006 Å |
| b | 9.4235 ± 0.0007 Å |
| c | 31.883 ± 0.003 Å |
| α | 90° |
| β | 92.352 ± 0.008° |
| γ | 90° |
| Cell volume | 2834.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0905 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.1351 |
| Weighted residual factors for all reflections included in the refinement | 0.153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.19 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105477.cif |
| 86784 | 2013-07-11 | cif/ Adding structures of 2105476, 2105477 via cif-deposit CGI script. |
2105477.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.