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Information card for entry 2231469
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| Coordinates | 2231469.cif |
|---|---|
| Structure factors | 2231469.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[bis(diphenylphosphinoyl)acetonitrile-κ^2^<i>O</i>,<i>O</i>']copper(II) |
|---|---|
| Formula | C52 H40 Cu N2 O4 P4 |
| Calculated formula | C52 H40 Cu N2 O4 P4 |
| SMILES | C1(C#N)=P(c2ccccc2)(c2ccccc2)O[Cu]2([O]=P1(c1ccccc1)c1ccccc1)[O]=P(C(C#N)=P(O2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Bis[bis(diphenylphosphinoyl)acetonitrile-κ^2^<i>O</i>,<i>O</i>']copper(II) |
| Authors of publication | Sithole, Sicelo V.; Staples, Richard J.; Van Zyl, Werner E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1217 |
| a | 9.5917 ± 0.0007 Å |
| b | 25.8793 ± 0.0019 Å |
| c | 9.6648 ± 0.0007 Å |
| α | 90° |
| β | 111.526 ± 0.001° |
| γ | 90° |
| Cell volume | 2231.7 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0409 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0816 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181236 (current) | 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 2/23/14. |
2231469.cif 2231469.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. |
2231469.cif 2231469.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231469.cif 2231469.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231469.cif 2231469.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231469.cif 2231469.hkl |
| 27597 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231469 via cif-deposit CGI script. |
2231469.cif |
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Users of the data should acknowledge the original authors of the
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