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Information card for entry 2231732
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| Coordinates | 2231732.cif |
|---|---|
| Structure factors | 2231732.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[μ-<i>N</i>'-(2-methyl-1-oxidopropanylidene)-2- oxidobenzohydrazidato]tetrapyridinetrinickel(II) |
|---|---|
| Formula | C42 H42 N8 Ni3 O6 |
| Calculated formula | C42 H42 N8 Ni3 O6 |
| SMILES | [N]12=C3c4c(O[Ni]1(OC(=[N]2[Ni]1([N]2=C(C(C)C)O[Ni]5([N]2=C(c2c(cccc2)O5)O1)[n]1ccccc1)([n]1ccccc1)([n]1ccccc1)O3)C(C)C)[n]1ccccc1)cccc4 |
| Title of publication | Bis[μ-<i>N</i>'-(2-methyl-1-oxidopropanylidene)-2-oxidobenzohydrazidato]tetrapyridinetrinickel(II) |
| Authors of publication | Chen, Xiao-Hua; Xie, Chun-Ling; Yang, Ming-Xing; Chen, Li-Juan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1308 - m1309 |
| a | 9.866 ± 0.003 Å |
| b | 12.325 ± 0.005 Å |
| c | 18.24 ± 0.007 Å |
| α | 109.324 ± 0.015° |
| β | 96.474 ± 0.013° |
| γ | 93.516 ± 0.013° |
| Cell volume | 2068.1 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0936 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
2231732.cif 2231732.hkl |
| 181239 | 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 2/23/17. |
2231732.cif 2231732.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. |
2231732.cif 2231732.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231732.cif 2231732.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. | 2231732.cif 2231732.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231732.cif 2231732.hkl |
| 27871 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231732 via cif-deposit CGI script. |
2231732.cif |
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Users of the data should acknowledge the original authors of the
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