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Information card for entry 2231577
Preview
| Coordinates | 2231577.cif |
|---|---|
| Structure factors | 2231577.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | μ-Acetato-μ-(μ-5-chloro-2-{1,3-bis[2-(5-chloro- 2-oxidobenzylideneamino)ethyl]imidazolidin-2-yl}phenolato)- bis[methanolnickel(II)] methanol monosolvate monohydrate |
|---|---|
| Formula | C32 H41 Cl3 N4 Ni2 O9 |
| Calculated formula | C32 H41 Cl3 N4 Ni2 O9 |
| SMILES | [Ni]1234([N](=Cc5c(O2)ccc(Cl)c5)CC[N]24C4[N]5([Ni]6([O]1c1ccc(Cl)cc41)(Oc1c(cc(Cl)cc1)C=[N]6CC5)([O]3C(=O)C)[OH]C)CC2)[OH]C.O.OC |
| Title of publication | μ-Acetato-μ-(5-chloro-2-{1,3-bis[2-(5-chloro-2-oxidobenzylideneamino)ethyl]imidazolidin-2-yl}phenolato)-bis[methanolnickel(II)] methanol monosolvate monohydrate |
| Authors of publication | Khan, Ahmed Raza; Tesema, Yohannes; Butcher, Ray J.; Gultneh, Yilma |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1264 - m1265 |
| a | 16.684 ± 0.002 Å |
| b | 16.042 ± 0.002 Å |
| c | 13.7868 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3690 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0466 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0598 |
| Weighted residual factors for all reflections included in the refinement | 0.0637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231577.cif 2231577.hkl |
| 181237 | 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 2/23/15. |
2231577.cif 2231577.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. |
2231577.cif 2231577.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231577.cif 2231577.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. | 2231577.cif 2231577.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231577.cif 2231577.hkl |
| 27706 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231577 via cif-deposit CGI script. |
2231577.cif |
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Users of the data should acknowledge the original authors of the
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