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Information card for entry 7217744
Preview
| Coordinates | 7217744.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Ni9]-(ClO4)2 |
|---|---|
| Formula | C74 H116 Cl2 N20 Ni9 O52 |
| Calculated formula | C72 H76 Cl2 N20 Ni9 O52 |
| SMILES | [Ni]1234(OC5=[N]6[Ni]789([O]=C(N[O]7[Ni]7%10%11[O]16[Ni]16%12([O]2NC(=[O]1)c1c(N)cccc1)[O]17[Ni]27(OC(=[N]81)c1ccccc1[NH2]9)([OH2]6)OC1=[N]6[O]82[Ni]29([O]%12[N]3=C(O2)c2c([NH2]4)cccc2)[O]23[Ni]4%128([O]([Ni]82([OH2])(OC2=[N]3[Ni]36([O]=C(N[O]93)c3c(N)cccc3)([NH2]c3c2cccc3)[NH2]c2c1cccc2)[NH2]c1c(C(O%11)=[N]8[O]%10%12)cccc1)NC(=[O]4)c1c(N)cccc1)[OH2]7)c1ccccc1N)[NH2]c1c5cccc1)[OH2].Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OC.OC.Cl(=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 | 20.0036 ± 0.0007 Å |
| b | 25.0628 ± 0.0009 Å |
| c | 21.2234 ± 0.0005 Å |
| α | 90° |
| β | 90.32 ± 0.002° |
| γ | 90° |
| Cell volume | 10640.1 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0989 |
| Residual factor for significantly intense reflections | 0.0693 |
| Weighted residual factors for significantly intense reflections | 0.1594 |
| Weighted residual factors for all reflections included in the refinement | 0.1769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
7217744.cif |
| 121940 | 2014-08-14 | cif/ Adding structures of 7217741, 7217742, 7217743, 7217744 via cif-deposit CGI script. |
7217744.cif |
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Users of the data should acknowledge the original authors of the
structural data.