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Information card for entry 4341640
Preview
| Coordinates | 4341640.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Diaqua-<i>trans</i>-bis(pyrazole-3-carboxylate-κ^2^<i>N</i>,<i>O</i>) nickel(II) |
|---|---|
| Formula | C8 H10 N4 Ni O6 |
| Calculated formula | C8 H10 N4 Ni O6 |
| SMILES | c12cc[nH][n]2[Ni]2(OC1=O)([OH2])([n]1c(cc[nH]1)C(=O)O2)[OH2] |
| Title of publication | Functionalization of krebs-type polyoxometalates with n,o-chelating ligands: a systematic study. |
| Authors of publication | Artetxe, Beñat; Reinoso, Santiago; San Felices, Leire; Vitoria, Pablo; Pache, Aroa; Martín-Caballero, Jagoba; Gutiérrez-Zorrilla, Juan M |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 1 |
| Pages of publication | 241 - 252 |
| a | 5.0879 ± 0.0003 Å |
| b | 11.2855 ± 0.0006 Å |
| c | 9.2686 ± 0.0006 Å |
| α | 90° |
| β | 97.216 ± 0.006° |
| γ | 90° |
| Cell volume | 527.98 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0297 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0607 |
| Weighted residual factors for all reflections included in the refinement | 0.0632 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4341640.cif |
| 179519 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/16. |
4341640.cif |
| 130575 | 2015-02-04 | cif/ Updating files of 4341628, 4341629, 4341630, 4341631, 4341632, 4341633, 4341634, 4341635, 4341636, 4341637, 4341638, 4341639, 4341640, 4341641 Original log message: Adding full bibliography for 4341628--4341641.cif. |
4341640.cif |
| 127383 | 2014-11-16 | cif/ Adding structures of 4341628, 4341629, 4341630, 4341631, 4341632, 4341633, 4341634, 4341635, 4341636, 4341637, 4341638, 4341639, 4341640, 4341641 via cif-deposit CGI script. |
4341640.cif |
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Users of the data should acknowledge the original authors of the
structural data.