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Information card for entry 2232601
Preview
| Coordinates | 2232601.cif |
|---|---|
| Structure factors | 2232601.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[copper(II)-bis[μ-bis(pyridin-3-yl)methanone- κ^2^<i>N</i>:<i>N</i>']] bis(tetrafluoridoborate)] |
|---|---|
| Formula | C22 H16 B2 Cu F8 N4 O2 |
| Calculated formula | C22 H16 B2 Cu F8 N4 O2 |
| SMILES | [Cu]1([n]2cccc(c2)C(=O)c2c[n](ccc2)[Cu][n]2cccc(c2)C(=O)c2c[n]1ccc2)([n]1cccc(c1)C(=O)c1cnccc1)[n]1cccc(c1)C(=O)c1cnccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | <i>catena</i>-Poly[[copper(II)-bis[μ-bis(pyridin-3-yl)methanone-κ^2^<i>N</i>:<i>N</i>']] bis(tetrafluoridoborate)] |
| Authors of publication | Liu, Bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1888 - m1889 |
| a | 7.5542 ± 0.0013 Å |
| b | 8.7861 ± 0.0015 Å |
| c | 10.3389 ± 0.0017 Å |
| α | 101.28 ± 0.002° |
| β | 109.236 ± 0.002° |
| γ | 108.869 ± 0.002° |
| Cell volume | 576.96 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0534 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1289 |
| Weighted residual factors for all reflections included in the refinement | 0.1345 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181248 (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 2/23/26. |
2232601.cif 2232601.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. |
2232601.cif 2232601.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232601.cif 2232601.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. | 2232601.cif 2232601.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232601.cif 2232601.hkl |
| 31474 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232601 via cif-deposit CGI script. |
2232601.cif |
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Users of the data should acknowledge the original authors of the
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