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Information card for entry 7219953
Preview
| Coordinates | 7219953.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H78 Mo12 N16 Na2 O66 P4 |
|---|---|
| Calculated formula | C34 H58 Mo12 N16 Na2 O66 P4 |
| SMILES | [Mo]1234(=O)O[Mo]56([O]4=P4([O]7[Mo]89(O5)(=O)=[O][Na]5%10%11%12[O]=[Mo]7(O8)(=O)([O]=C(O9)C)O[Mo]78(=O)(=O)[O]=C(O[Mo](O3)(O7)([O]48)(=O)=[O][Na]3([O]=1)([OH2]5)([O]=[Mo]145(O[Mo]78(O[Mo]9%13(=O)(=[O]%10)OP(O8)(=O)CP8(=[O]7%13)[O]5[Mo](O1)(=O)(=[O]3)([O]=C(O4)C)O[Mo]13(=O)(=O)[O]=C(O[Mo](O9)(O1)([O]83)(=O)=[O]%11)C)(=O)=O)=O)[OH2]%12)C)CP(O2)(O6)=O)(=O)=O.[nH]1cc[nH+]c1.[nH]1cc[nH+]c1.c1c[nH]c[nH+]1.[nH]1c[nH+]cc1.O.O.O.O.[nH]1cc[nH+]c1.[nH]1cc[nH+]c1.c1c[nH]c[nH+]1.[nH]1c[nH+]cc1.O.O.O.O |
| Title of publication | Controlled Assembly of Carboxylate Hybrid Based on [(O3PCH2PO3)Mo6O22]12− Polyanion |
| Authors of publication | Sun, Xiaopeng; Yang, Donghui; Wang, Gaigai; Liang, Zhijie; Ma, Pengtao; Wang, Jingping; Niu, Jingyang |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 12.5484 ± 0.0009 Å |
| b | 15.8024 ± 0.0012 Å |
| c | 15.9316 ± 0.0011 Å |
| α | 81.131 ± 0.001° |
| β | 71.369 ± 0.001° |
| γ | 74.868 ± 0.001° |
| Cell volume | 2881.1 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180530 (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 7/21/99. |
7219953.cif |
| 134182 | 2015-03-20 | cif/ Adding structures of 7219952, 7219953, 7219954 via cif-deposit CGI script. |
7219953.cif |
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Users of the data should acknowledge the original authors of the
structural data.