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Information card for entry 4510028
Preview
| Coordinates | 4510028.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H86 Cu3 K2 N12 Na4 Nb12 O61 Si V2 |
|---|---|
| Calculated formula | C12 H48 Cu3 K2 N12 Na4 Nb12 O61 Si V2 |
| SMILES | [Nb]1234([O]5[Nb]678([O]9[Nb]%10%11%12([O]%13[Nb]%14%15%16(O[Nb]%17%18%19([O]%20%21[Nb]%22%23%24(=O)[O]%25[Nb]%26%27(O[Nb]%28%29%30([O]%31([Si]%20([O]27%26)[O]%10%14[Nb]2([O]3[V]59(=O)[O]%122)(O%15)(O[Nb]2%21([O]1[V]%25(=O)([O]4%27)[O]%242)(O%17)=O)=O)[Nb]12([O]3[Nb]%31(O6)([O]%11[V]%133(=O)[O]%161)(O%28)=O)([O]%19[V]([O]%18%22)(=O)([O]%23%29)[O]%302)=[O][Cu]12([NH2]CC[NH2]2)([NH2]CC[NH2]1)[OH2])=O)(O8)=O)=O)=O)=[O][Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2)=O)=[O][Cu]12([NH2]CC[NH2]2)([NH2]CC[NH2]1)[OH2].[Na+].[Na+].[Na+].[Na+].[K+].[K+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Four Polyoxonibate-Based Inorganic‒Organic Hybrids Assembly from Bicapped Heteropolyoxonibate with Effective Antitumor Activity |
| Authors of publication | Zhang, Ying; Shen, Jian-Qiang; Zheng, Li-Hua; Zhang, Zhi-Ming; Li, Yu-Xin; Wang, En-Bo |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 1 |
| Pages of publication | 110 |
| a | 28.942 ± 0.006 Å |
| b | 27.294 ± 0.006 Å |
| c | 13.568 ± 0.003 Å |
| α | 90° |
| β | 93.87 ± 0.03° |
| γ | 90° |
| Cell volume | 10694 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 10 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.1477 |
| Residual factor for significantly intense reflections | 0.0824 |
| Weighted residual factors for significantly intense reflections | 0.1897 |
| Weighted residual factors for all reflections included in the refinement | 0.218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179647 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/00. |
4510028.cif |
| 104188 | 2014-03-10 | cif/ Adding structures of 4510028 via cif-deposit CGI script. |
4510028.cif |
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Users of the data should acknowledge the original authors of the
structural data.