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Information card for entry 2234201
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| Coordinates | 2234201.cif |
|---|---|
| Structure factors | 2234201.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-Tetrakis[<i>N</i>-(adamantan-1-yl)pyridine-4- carboxamide]dichloridomanganese(II)‒<i>N</i>-(adamantan-1-yl)pyridine- 4-carboxamide (1/2) |
|---|---|
| Formula | C96 H120 Cl2 Mn N12 O6 |
| Calculated formula | C96 H120 Cl2 Mn N12 O6 |
| SMILES | n1ccc(cc1)C(=O)NC12CC3CC(C1)CC(C2)C3.[Mn]([n]1ccc(cc1)C(=O)NC12CC3CC(C2)CC(C1)C3)([n]1ccc(cc1)C(=O)NC12CC3CC(C2)CC(C1)C3)([n]1ccc(cc1)C(=O)NC12CC3CC(C1)CC(C2)C3)([n]1ccc(cc1)C(=O)NC12CC3CC(C1)CC(C2)C3)(Cl)Cl.n1ccc(cc1)C(=O)NC12CC3CC(C1)CC(C2)C3 |
| Title of publication | <i>trans</i>-Tetrakis[<i>N</i>-(adamantan-1-yl)pyridine-4-carboxamide]dichloridomanganese(II)‒<i>N</i>-(adamantan-1-yl)pyridine-4-carboxamide (1/2) |
| Authors of publication | Wang, Ying-Chun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | m408 |
| a | 11.189 ± 0.004 Å |
| b | 11.571 ± 0.004 Å |
| c | 16.921 ± 0.006 Å |
| α | 86.122 ± 0.009° |
| β | 83.605 ± 0.009° |
| γ | 84.094 ± 0.01° |
| Cell volume | 2162 ± 1.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.1279 |
| Residual factor for significantly intense reflections | 0.0775 |
| Weighted residual factors for significantly intense reflections | 0.1418 |
| Weighted residual factors for all reflections included in the refinement | 0.1643 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181264 (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 2/23/42. |
2234201.cif 2234201.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. |
2234201.cif 2234201.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234201.cif 2234201.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. | 2234201.cif 2234201.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234201.cif 2234201.hkl |
| 55467 | 2012-05-05 | cif/ Adding structures of 2234201 via cif-deposit CGI script. |
2234201.cif |
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Users of the data should acknowledge the original authors of the
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