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Information card for entry 2234840
Preview
| Coordinates | 2234840.cif |
|---|---|
| Structure factors | 2234840.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[μ-<i>N</i>'-(adamantan-1-ylcarbonyl)-2- oxidobenzohydrazidato(3-)]tetrapyridinetrinickel(II) dimethylformamide monosolvate monohydrate |
|---|---|
| Formula | C59 H67 N9 Ni3 O8 |
| Calculated formula | C59 H67 N9 Ni3 O8 |
| SMILES | C12(CC3CC(C1)CC(C3)C2)C1=[N]2[N]3[Ni]([n]4ccccc4)(O1)Oc1c(C=3O[Ni]32([N]2=C(C45CC6CC(CC(C4)C6)C5)O[Ni]4(Oc5c(C(=[N]24)O3)cccc5)[n]2ccccc2)([n]2ccccc2)[n]2ccccc2)cccc1.C(=O)N(C)C.O |
| Title of publication | Bis[μ-<i>N</i>'-(adamantan-1-ylcarbonyl)-2-oxidobenzohydrazidato(3{-})]tetrapyridinetrinickel(II) dimethylformamide monosolvate monohydrate |
| Authors of publication | Wei, Han-Chang; Huang, Wan-Yun; Zhou, Xiang; Shi, Meng; Liang, Fu-Pei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m619 - m620 |
| a | 14.3496 ± 0.0008 Å |
| b | 14.8499 ± 0.0009 Å |
| c | 15.2256 ± 0.0009 Å |
| α | 62.061 ± 0.001° |
| β | 72.261 ± 0.001° |
| γ | 85.202 ± 0.001° |
| Cell volume | 2723.3 ± 0.3 Å3 |
| Cell temperature | 185 ± 2 K |
| Ambient diffraction temperature | 185 ± 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 | 0.0458 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.0997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
2234840.cif 2234840.hkl |
| 181270 | 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 2/23/48. |
2234840.cif 2234840.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. |
2234840.cif 2234840.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234840.cif 2234840.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. | 2234840.cif 2234840.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234840.cif 2234840.hkl |
| 60346 | 2012-06-14 | cif/ Adding structures of 2234840 via cif-deposit CGI script. |
2234840.cif |
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Users of the data should acknowledge the original authors of the
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