Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108097
Preview
| Coordinates | 2108097.cif |
|---|---|
| Structure factors | 2108097.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | [Ni(pydcH)(pydc)](H3O)(H2O)2] |
|---|---|
| Formula | C14 H14 N2 Ni2 O11 |
| Calculated formula | C14 H14 N2 Ni O11 |
| SMILES | [Ni]1234([O]=C(O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(O)=[O]2.O.O.O |
| 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 | 13.7266 ± 0.0012 Å |
| b | 16.9157 ± 0.0015 Å |
| c | 16.908 ± 0.0014 Å |
| α | 69.7619 ± 0.0011° |
| β | 69.3377 ± 0.0011° |
| γ | 69.3655 ± 0.0011° |
| Cell volume | 3325.9 ± 0.5 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0203 |
| Residual factor for significantly intense reflections | 0.0199 |
| Weighted residual factors for significantly intense reflections | 0.0549 |
| Weighted residual factors for all reflections included in the refinement | 0.0552 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108097.cif 2108097.hkl |
| 218075 | 2019-09-07 | cif/2: Fixing some Z values and formulae |
2108097.cif 2108097.hkl |
| 199054 | 2017-07-25 | cif/ hkl/ Adding structures of 2108097, 2108098, 2108099 via cif-deposit CGI script. |
2108097.cif 2108097.hkl |
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.