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Information card for entry 7220607
Preview
| Coordinates | 7220607.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H132 Ni6 S12 |
|---|---|
| Calculated formula | C60 H132 Ni6 S12 |
| SMILES | C(CC(C)C)[S]1[Ni]23[S](CCC(C)C)[Ni]41[S](CCC(C)C)[Ni]1([S]4CCC(C)C)[S](CCC(C)C)[Ni]4([S](CCC(C)C)[Ni]5([S]4CCC(C)C)[S](CCC(C)C)[Ni]([S]5CCC(C)C)([S]2CCC(C)C)[S]3CCC(C)C)[S]1CCC(C)C |
| Title of publication | Penta and hexanuclear nickel tiara-like clusters with two different thiolate bridges |
| Authors of publication | Tan, Chunhong; Jin, Meiliang; Zhang, Hao; Hu, Shengmin; Sheng, Tianlu; Wu, Xintao |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 27 |
| Pages of publication | 5110 |
| a | 10.7 ± 0.008 Å |
| b | 14.844 ± 0.01 Å |
| c | 15.567 ± 0.01 Å |
| α | 66.82 ± 0.06° |
| β | 75.32 ± 0.06° |
| γ | 72.64 ± 0.06° |
| Cell volume | 2143 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1673 |
| Residual factor for significantly intense reflections | 0.0821 |
| Weighted residual factors for significantly intense reflections | 0.1361 |
| Weighted residual factors for all reflections included in the refinement | 0.164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7220607.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7220607.cif |
| 143428 | 2015-07-10 | cif/ Updating files of 7220606, 7220607, 7220608, 7220609, 7220610 Original log message: Adding full bibliography for 7220606--7220610.cif. |
7220607.cif |
| 137641 | 2015-06-02 | cif/ Adding structures of 7220606, 7220607, 7220608, 7220609, 7220610 via cif-deposit CGI script. |
7220607.cif |
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Users of the data should acknowledge the original authors of the
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