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Information card for entry 7217743
Preview
| Coordinates | 7217743.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ni9-SO4.29H2O |
|---|---|
| Chemical name | Ni9-SO4 |
| Formula | C70 H130 N20 Ni9 O57 S |
| Calculated formula | C70 H68 N20 Ni9 O28 S |
| SMILES | c12ccccc1C1=[N]3[O]45[Ni]678[O]9%10[Ni]%11%12%13(OC%14=[N]%10[Ni]%103([NH2]2)([NH2]c2ccccc%142)[O]6NC(=[O]%10)c2c(N)cccc2)[OH2][Ni]2349[O]4[N]6=C(O[Ni]9%104[O]4%14[N]%15=C%16c%17c(cccc%17)[NH2][Ni]%17%18%15([NH2]c%15ccccc%15C(O%12)=[N]%17[O]%13%10[Ni]%10%13%14([O]7[N]7=C(O8)c8c([NH2][Ni]47(O%16)([O]%13[N]=C(O%10)c4c(N)cccc4)[OH2])cccc8)[OH2]%11)[O]9[N]=C(O%18)c4c(N)cccc4)c4c([NH2][Ni]56([O]3[N]=C(O2)c2c(N)cccc2)(O1)[OH2])cccc4.S(=O)(=O)([O-])[O-] |
| Title of publication | High Nuclearity Ni(II) Cages from Hydroxamate Ligands |
| Authors of publication | jones, leigh Fon; McDonald, Cecelia; Brechin, Euan Kenneth; Sanz, Sergio; Rajaraman, Gopalan; Singh, Mukesh Kumar; Gaynor, Declan |
| Journal of publication | RSC Advances |
| Year of publication | 2014 |
| a | 29.1847 ± 0.0011 Å |
| b | 21.2385 ± 0.0007 Å |
| c | 19.7536 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 12244.1 ± 0.7 Å3 |
| Cell temperature | 214 ± 0.9 K |
| Ambient diffraction temperature | 214 ± 0.9 K |
| Number of distinct elements | 6 |
| Space group number | 46 |
| Hermann-Mauguin space group symbol | I m a 2 |
| Hall space group symbol | I 2 -2a |
| Residual factor for all reflections | 0.0844 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1455 |
| Weighted residual factors for all reflections included in the refinement | 0.1531 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180508 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/77. |
7217743.cif |
| 121940 | 2014-08-14 | cif/ Adding structures of 7217741, 7217742, 7217743, 7217744 via cif-deposit CGI script. |
7217743.cif |
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Users of the data should acknowledge the original authors of the
structural data.