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Information card for entry 4329168
Preview
| Coordinates | 4329168.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H98 Cu10 N16 O22 P6 |
|---|---|
| Calculated formula | C56 H98 Cu10 N16 O22 P6 |
| SMILES | c1cn(nc1C)[Cu]12n3c(C)cc[n]3[Cu]345[OH]1[Cu]167n8[n](c(cc8)C)[Cu](n8nc(C)cc8)([O]=P(O5)(O[Cu]589[O]4P4(=[O][Cu]%10%11([O](P(=[O]5)([O]1%10)C(C)(C)C)[Cu]15%10[n]%12ccc(C)n%12[Cu]%12(n%13ccc(C)n%13)[OH]1[Cu]1(n%13[n](c(cc%13)C)[Cu](n%13nc(C)cc%13)([O]=P(O5)(O%11)C(C)(C)C)[OH]1%10)([O]94)[O]=P(O8)(C(C)(C)C)O%12)[O]=P(O2)(O6)C(C)(C)C)C(C)(C)C)C(C)(C)C)[OH]37 |
| Title of publication | Multicomponent Assembly of Anionic and Neutral Decanuclear Copper(II) Phosphonate Cages |
| Authors of publication | Vadapalli Chandrasekhar; Loganathan Nagarajan; Sakiat Hossain; Kandasamy Gopal; Surajit Ghosh; Sandeep Verma |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 5605 - 5616 |
| a | 11.4076 ± 0.001 Å |
| b | 16.2503 ± 0.0014 Å |
| c | 16.3249 ± 0.0011 Å |
| α | 116.225 ± 0.003° |
| β | 104.829 ± 0.003° |
| γ | 99.54 ± 0.002° |
| Cell volume | 2485 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0799 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for significantly intense reflections | 0.1358 |
| Weighted residual factors for all reflections included in the refinement | 0.1451 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276385 (current) | 2022-06-29 | cif/4/32/91/ Removed the '_chemical_name_systematic' data item that had an incorrect value from entries 4329166-4329171. |
4329168.cif |
| 179394 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/91. |
4329168.cif |
| 78208 | 2013-04-01 | cif/ Adding structures of 4329168 via cif-deposit CGI script. |
4329168.cif |
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Users of the data should acknowledge the original authors of the
structural data.