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Information card for entry 4500297
Preview
| Coordinates | 4500297.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H62 K2 Mo8 N20 Na2 O42 |
|---|---|
| Calculated formula | C40 H50 K2 Mo8 N20 Na2 O42 |
| SMILES | C12(C)N3CN4C(=O)N5CN6C7(C8(N9C(=O)N7CN7C(=O)N(CN2C(=O)N2C1(N(C3=O)CN1C(=O)N3CN%10C(=O)N(C%11(C%10(C)N(CN%10C(=O)N(C2)C1(C)C3%10C)C(=O)N%11C9)C)CN8C6=O)C)C4(C)C57C)C)C.[K+].O.[Na+].O.[Mo]12(O[Mo]34(O[Mo]56([O]1[Mo](O6)(=O)(O[Mo]16(O[Mo]7([O]21)(O[Mo](=O)(O4)([O]7[Mo]([O]35)(O6)=O)=O)(=O)=O)(=O)=O)=O)(=O)=O)(=O)=O)=O.O.[K+].O.[Na+].O.O |
| Title of publication | Effects of Cocrystalline Subunits on the Supramolecular Chemistry of Me10Q[5]: From Simple Inorganic Anions to Cluster Anions |
| Authors of publication | Lin, Jingxiang; Lü, Jian; Cao, Minna; Cao, Rong |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 3 |
| Pages of publication | 778 |
| a | 17.271 ± 0.003 Å |
| b | 14.611 ± 0.003 Å |
| c | 28.685 ± 0.006 Å |
| α | 90° |
| β | 101.7 ± 0.004° |
| γ | 90° |
| Cell volume | 7088 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0835 |
| Residual factor for significantly intense reflections | 0.0692 |
| Weighted residual factors for significantly intense reflections | 0.2 |
| Weighted residual factors for all reflections included in the refinement | 0.2314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.168 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179533 (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 4/50/02. |
4500297.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500297.cif |
| 34438 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500297 via cif-deposit CGI script. |
4500297.cif |
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Users of the data should acknowledge the original authors of the
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