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Information card for entry 2108098
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| Coordinates | 2108098.cif |
|---|---|
| Structure factors | 2108098.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | [Ni(pydcH)2](H2O)3 |
|---|---|
| Formula | C56 H44 N8 Ni4 O44 |
| Calculated formula | C56 H44 N8 Ni4 O44 |
| 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 | 27.5303 ± 0.0018 Å |
| b | 19.6477 ± 0.0013 Å |
| c | 13.7534 ± 0.0009 Å |
| α | 90° |
| β | 115.261 ± 0.002° |
| γ | 90° |
| Cell volume | 6727.9 ± 0.8 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
2108098.cif 2108098.hkl |
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Users of the data should acknowledge the original authors of the
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