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Information card for entry 8102692
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| Coordinates | 8102692.cif |
|---|---|
| External links | PubChem |
| Common name | diaqua-(1,10-phenanthroline)ni ckel(II)methanedisulfonate |
|---|---|
| Chemical name | diaqua-(1,10-phenanthroline)nickel(II)methanedisulfonate |
| Formula | C13 H14 N2 Ni O8 S2 |
| Calculated formula | C13 H14 N2 Ni O8 S2 |
| SMILES | [Ni]12(OS(=O)(=O)CS(=O)(=O)O1)([OH2])([OH2])[n]1c3c4c(ccc[n]24)ccc3ccc1 |
| Title of publication | Crystal structure of diaqua(1,10-phenanthroline)nickel(II) methanedisulfonate, Ni(H2O)2(C12H8N2)[CH2(SO3)2] |
| Authors of publication | Wei-Qiu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 2 |
| Pages of publication | 329 |
| a | 7.6399 ± 0.0003 Å |
| b | 9.5157 ± 0.0004 Å |
| c | 11.9884 ± 0.0006 Å |
| α | 85.227 ± 0.004° |
| β | 78.052 ± 0.004° |
| γ | 87.5 ± 0.003° |
| Cell volume | 849.4 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.034 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.0631 |
| Weighted residual factors for all reflections included in the refinement | 0.0643 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102692.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102692.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102692.cif |
| 13431 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102692 via cif-deposit CGI script. |
8102692.cif |
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