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Information card for entry 2236877
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| Coordinates | 2236877.cif |
|---|---|
| Structure factors | 2236877.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Nitrato-κ^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')copper(II) tricyanomethanide |
|---|---|
| Formula | C28 H16 Cu N8 O3 |
| Calculated formula | C28 H16 Cu N8 O3 |
| SMILES | [Cu]123([n]4c5c(ccc4)ccc4c5[n]1ccc4)([n]1c4c(ccc1)ccc1c4[n]2ccc1)ON(=[O]3)=O.C(#N)C(C#N)=C=[N-] |
| Title of publication | (Nitrato-κ^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) tricyanomethanide |
| Authors of publication | Lacková, Katarína; Potočňák, Ivan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1553 - m1554 |
| a | 13.3011 ± 0.0004 Å |
| b | 10.1155 ± 0.0003 Å |
| c | 19.5597 ± 0.0006 Å |
| α | 90° |
| β | 103.997 ± 0.003° |
| γ | 90° |
| Cell volume | 2553.56 ± 0.14 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 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 | 0.063 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181290 (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 2/23/68. |
2236877.cif 2236877.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. |
2236877.cif 2236877.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236877.cif 2236877.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. | 2236877.cif 2236877.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236877.cif 2236877.hkl |
| 71138 | 2013-01-18 | cif/ Adding structures of 2236877 via cif-deposit CGI script. |
2236877.cif |
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Users of the data should acknowledge the original authors of the
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