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Information card for entry 4509800
Preview
| Coordinates | 4509800.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H56 Cl4 N26 Ni8 O30 |
|---|---|
| Calculated formula | C52 H62 Cl4 N26 Ni8 O30 |
| SMILES | c1cccc2C3[N]4[O]5[Ni]67([n]8ccccc8C8[N]96[O]6[Ni]%104([n]12)([O]([N]1[Ni]6([NH]=8)[n]2ccccc2C=1N)[Ni]124([n]6ccccc6C6[N]%101[O]1[Ni]89([n]9ccccc9C9[N]8[O]2[Ni]2([NH]=9)[n]8ccccc8C(=[N]2O4)N)([O]7[N]2[Ni]1([NH]=6)[n]1ccccc1C=2N)[OH2])[OH2])[OH2])(O[N]1=C(N)c2[n](cccc2)[Ni]51[NH]=3)[OH2].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.CC#N.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.CC#N.O |
| Title of publication | Self-Assembly of Multidecker NiIIClusters from Preformed Ni4Decks |
| Authors of publication | Ji, Cong-Min; Yang, Hui-Juan; Zhao, Chong-Chao; Tangoulis, Vassilis; Cui, Ai-Li; Kou, Hui-Zhong |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 11 |
| Pages of publication | 4607 |
| a | 15.936 ± 0.003 Å |
| b | 17.524 ± 0.004 Å |
| c | 14.848 ± 0.003 Å |
| α | 90° |
| β | 110.53 ± 0.03° |
| γ | 90° |
| Cell volume | 3883.1 ± 1.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0764 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.0891 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179634 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98. |
4509800.cif |
| 97497 | 2014-01-29 | cif/ Adding structures of 4509799, 4509800, 4509801 via cif-deposit CGI script. |
4509800.cif |
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Users of the data should acknowledge the original authors of the
structural data.