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Information card for entry 2108099
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| Coordinates | 2108099.cif |
|---|---|
| Structure factors | 2108099.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | [Ni(pydcH)(pydc)](H3O)(H2O)2] |
|---|---|
| Formula | C14 H12 N2 Ni O11 |
| Calculated formula | C14 H12 N2 Ni O11.001 |
| Title of publication | An ordering phase transition, short hydrogen bonds and high <i>Z</i>' in the structure of Ni(Hpydc)~2~·3H~2~O |
| Authors of publication | Derikvand, Zohreh; Powers, Xian B.; Olmstead, Marilyn M. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 413 - 418 |
| a | 13.6716 ± 0.0008 Å |
| b | 10.0554 ± 0.0006 Å |
| c | 13.7813 ± 0.0008 Å |
| α | 90° |
| β | 115.185 ± 0.003° |
| γ | 90° |
| Cell volume | 1714.46 ± 0.18 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0461 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199054 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2108097, 2108098, 2108099 via cif-deposit CGI script. |
2108099.cif 2108099.hkl |
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Users of the data should acknowledge the original authors of the
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