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Information card for entry 7006319
Preview
| Coordinates | 7006319.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C96 H96 Cl12 Ni6 S24 |
|---|---|
| Calculated formula | C96 H96 Cl12 Ni6 S24 |
| SMILES | C(CSc1ccc(cc1)Cl)[S]1[Ni]23[S](CCSc4ccc(Cl)cc4)[Ni]4([S]3CCSc3ccc(cc3)Cl)[S](CCSc3ccc(cc3)Cl)[Ni]3([S](CCSc5ccc(cc5)Cl)[Ni]5([S](CCSc6ccc(cc6)Cl)[Ni]6([S](CCSc7ccc(cc7)Cl)[Ni]1([S]2CCSc1ccc(cc1)Cl)[S]6CCSc1ccc(cc1)Cl)[S]5CCSc1ccc(cc1)Cl)[S]3CCSc1ccc(cc1)Cl)[S]4CCSc1ccc(cc1)Cl |
| Title of publication | Hexanuclear [Ni6L12] metallacrown framework consisting of NiS4 square-planar and NiS5 square-pyramidal building blocks. |
| Authors of publication | Angamuthu, Raja; Kooijman, Huub; Lutz, Martin; Spek, Anthony L.; Bouwman, Elisabeth |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 41 |
| Pages of publication | 4641 - 4643 |
| a | 11.8667 ± 0.0012 Å |
| b | 13.9186 ± 0.0012 Å |
| c | 18.843 ± 0.002 Å |
| α | 75.996 ± 0.011° |
| β | 76.08 ± 0.011° |
| γ | 74.991 ± 0.013° |
| Cell volume | 2863.7 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1311 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| 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 | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7006319.cif |
| 179767 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/63. |
7006319.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7006319.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7006319.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7006319.cif |
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Users of the data should acknowledge the original authors of the
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