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Information card for entry 2239392
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| Coordinates | 2239392.cif |
|---|---|
| Structure factors | 2239392.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-Diaquabis(pyridazine-3-carboxylato-κ^2^<i>N</i>^2^,<i>O</i>)copper(II) |
|---|---|
| Formula | C10 H10 Cu N4 O6 |
| Calculated formula | C10 H10 Cu N4 O6 |
| SMILES | c12cccn[n]2[Cu]2(OC1=O)([OH2])([n]1c(cccn1)C(=O)O2)[OH2] |
| Title of publication | <i>trans</i>-Diaquabis(pyridazine-3-carboxylato-κ^2^<i>N</i>^2^,<i>O</i>)copper(II) |
| Authors of publication | Pache, Aroa; Iturrospe, Amaia; San Felices, Leire; Reinoso, Santiago; Gutiérrez-Zorrilla, Juan M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | m114 - m115 |
| a | 5.4014 ± 0.0001 Å |
| b | 11.5633 ± 0.0003 Å |
| c | 9.6283 ± 0.0002 Å |
| α | 90° |
| β | 101.837 ± 0.003° |
| γ | 90° |
| Cell volume | 588.58 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.032 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for significantly intense reflections | 0.0619 |
| Weighted residual factors for all reflections included in the refinement | 0.0654 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239392.cif 2239392.hkl |
| 181312 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/93. |
2239392.cif 2239392.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239392.cif 2239392.hkl |
| 110675 | 2014-04-19 | cif/ hkl/ Adding structures of 2239392 via cif-deposit CGI script. |
2239392.cif 2239392.hkl |
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