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Information card for entry 2226171
Preview
| Coordinates | 2226171.cif |
|---|---|
| Structure factors | 2226171.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[μ-2-(2-benzoylhydrazinylidenemethyl)-6-methoxyphenolato][2-(2- benzoylhydrazinylidenemethyl)-6-methoxyphenolato]dimanganese(II) perchlorate methanol solvate |
|---|---|
| Formula | C46 H43 Cl Mn2 N6 O14 |
| Calculated formula | C46 H43 Cl Mn2 N6 O14 |
| SMILES | Cl(=O)(=O)(=O)[O-].[Mn]12456[O]3[Mn]78([N](NC(=[O]7)c7ccccc7)=Cc7cccc(OC)c7O8)([O](C)c7cccc(c37)C=[N]1NC(=[O]4)c1ccccc1)[O]5c1c(OC)cccc1C=[N]2NC(=[O]6)c1ccccc1.OC |
| Title of publication | Bis[μ-2-(2-benzoylhydrazinylidenemethyl)-6-methoxyphenolato][2-(2-benzoylhydrazinylidenemethyl)-6-methoxyphenolato]dimanganese(II) perchlorate methanol solvate |
| Authors of publication | Yu, Gui-Miao; Li, Yun-Hui; Zou, Li-Fei; Zhu, Jian-Wei; Liu, Xiao-Qiu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | m693 - m694 |
| a | 12.7184 ± 0.0006 Å |
| b | 13.8723 ± 0.0007 Å |
| c | 15.0885 ± 0.0012 Å |
| α | 100.268 ± 0.001° |
| β | 94.03 ± 0.001° |
| γ | 115.826 ± 0.001° |
| Cell volume | 2324.7 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0641 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2226171.cif 2226171.hkl |
| 181182 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/61. |
2226171.cif 2226171.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226171.cif 2226171.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226171.cif 2226171.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. | 2226171.cif 2226171.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226171.cif 2226171.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2226171.cif 2226171.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226171.cif 2226171.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226171.cif |
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Users of the data should acknowledge the original authors of the
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