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Information card for entry 7218092
Preview
| Coordinates | 7218092.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H52 Cu2 Mo8 N12 O32 |
|---|---|
| Calculated formula | C48 H46 Cu2 Mo8 N12 O32 |
| SMILES | c1cn2c3c4cccc[n]4[Cu]4([n]13)([n]1c(c3[n]4ccn3Cc3ccc(Cn4cc[n]5c4c4cccc[n]4[Cu]45([n]5c(c6[n]4ccn6Cc4ccc(C2)cc4)cccc5)[OH2])cc3)cccc1)[OH2].O=[Mo]1234O[Mo]56(O[Mo]78([O]9[Mo]%10%11%12(=O)O[Mo]%13%14(O[Mo]%15([O]1[Mo](O5)(=O)(=O)([O]%10%15)[O]468%12)(=O)(=O)[O]3%11%14[Mo]9(=O)(O%13)(=O)[O]27)(=O)=O)(=O)=O)(=O)=O.O.O.O.O |
| Title of publication | Supramolecular interactions mediated conformational modulation of flexible linker leading to the isolation of a metallo-macrocycle in a polyoxometalate matrix: Hirshfeld surfaces and 2D fingerprint plots |
| Authors of publication | Tripuramallu, Bharat Kumar; Manna, Paulami; Das, Samar K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 44 |
| Pages of publication | 10300 |
| a | 13.6251 ± 0.0014 Å |
| b | 14.7386 ± 0.0015 Å |
| c | 16.4916 ± 0.0017 Å |
| α | 90° |
| β | 95.699 ± 0.002° |
| γ | 90° |
| Cell volume | 3295.4 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0914 |
| Residual factor for significantly intense reflections | 0.0663 |
| Weighted residual factors for significantly intense reflections | 0.1372 |
| Weighted residual factors for all reflections included in the refinement | 0.1472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180511 (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 7/21/80. |
7218092.cif |
| 126358 | 2014-11-06 | cif/ Updating files of 7218092 Original log message: Adding full bibliography for 7218092.cif. |
7218092.cif |
| 123716 | 2014-09-12 | cif/ Adding structures of 7218092 via cif-deposit CGI script. |
7218092.cif |
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