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Information card for entry 7212509
Preview
| Coordinates | 7212509.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H73 Mo18 N9 O88 P2 |
|---|---|
| Calculated formula | C18 H30 Mo18 N9 O88 P2 |
| SMILES | [Mo]1234([O]5[Mo]67(O[Mo]89%10(O[Mo]%11%12%13(O[Mo]%14%15(O[Mo]%16%17(O6)([O]6%18[Mo]%19%20(O[Mo]%21%22%23(O[Mo]%24(O%14)([O]%15=P5%18[O]%22[Mo](O[Mo]5%14%15(O[Mo]%18(=O)(O[Mo]%22%25(O[Mo]%26(O%11)(O8)([O]8%25[Mo]%11(O[Mo]%25(O%21)(=O)([O]5=P8([O]9%18)[O]%13[Mo](O%11)(O%25)(=O)(O%24)O%12)O%14)(=O)(O%22)O%26)=O)(=O)O%15)(O%10)O3)=O)(=O)(O%23)(O[Mo]6(O%19)(O%17)(O2)=O)O4)(O%20)=O)=O)(O%16)=O)=O)(=O)O7)=O)=O)(O1)=O)=O.O.[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-].[NH3+][C@@H](Cc1[nH+]c[nH]c1)C(=O)[O-].O.O.O.O.O.O.O.[nH]1c(c[nH+]c1)C[C@H]([NH3+])C(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Resolution of chiral polyoxoanion [P2Mo18O62]6− with histidine |
| Authors of publication | Liu, Ding; Tan, Hua-Qiao; Chen, Wei-Lin; Li, Yang-Guang; Wang, En-Bo |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 7 |
| Pages of publication | 2044 |
| a | 20.424 ± 0.004 Å |
| b | 11.568 ± 0.002 Å |
| c | 21.291 ± 0.004 Å |
| α | 90° |
| β | 112.26 ± 0.03° |
| γ | 90° |
| Cell volume | 4655.4 ± 1.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0597 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1424 |
| Weighted residual factors for all reflections included in the refinement | 0.1514 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180456 (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 7/21/25. |
7212509.cif |
| 93074 | 2014-01-12 | cif/ Adding structures of 7212509, 7212510, 7212511 via cif-deposit CGI script. |
7212509.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.