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Information card for entry 4338566
Preview
| Coordinates | 4338566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H26 Cl2 Cu2 N6 O13 |
|---|---|
| Calculated formula | C24 H26 Cl2 Cu2 N6 O13 |
| SMILES | [Cu]12([n]3c(N[N]2=Cc2c(O1)cccc2)cccc3)([OH2])OCl(=O)(=O)=O.[Cu]12(Oc3c(cccc3)C=[N]1Nc1[n]2cccc1)[OH2].Cl(=O)(=O)(=O)[O-].O |
| Title of publication | Magnetic Coupling between Copper(II) Ions Mediated by Hydrogen-Bonded (Neutral) Water Molecules |
| Authors of publication | Tang, Jinkui; Costa, José Sánchez; Golobic, Amalija; Kozlevcar, Bojan; Robertazzi, Arturo; Vargiu, Attilio V.; Gamez, Patrick; Reedijk, Jan |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Journal issue | 12 |
| Pages of publication | 5473 - 5479 |
| a | 8.1867 ± 0.0002 Å |
| b | 11.3618 ± 0.0002 Å |
| c | 17.3567 ± 0.0004 Å |
| α | 104.624 ± 0.001° |
| β | 100.981 ± 0.001° |
| γ | 93.776 ± 0.001° |
| Cell volume | 1522.47 ± 0.06 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.06 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for all reflections | 0.035 |
| Weighted residual factors for all reflections included in the refinement | 0.034 |
| Goodness-of-fit parameter for all reflections | 1.193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.285 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4338566.cif |
| 210075 | 2018-08-23 | cif/4/ Updating bibliography in entries 4302399, 4338566. Marking entry 4302399 as a duplicate of entry 4338566. |
4338566.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4338566.cif |
| 114751 | 2014-05-29 | cif/ Adding structures of 4338566 via cif-deposit CGI script. |
4338566.cif |
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