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Information card for entry 4329167
Preview
| Coordinates | 4329167.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C76 H172 Cu10 N12 O34 P10 |
|---|---|
| Calculated formula | C76 H172 Cu10 N12 O34 P10 |
| SMILES | C(C)(C)(C)P12=[O][Cu]3(n4[n](ccc4)[Cu]456[O]7P8(C(C)(C)C)=[O][Cu]9%10([O]%11P%12(C(C)(C)C)=[O][Cu]7%13([O]8[Cu]78%14n%15[n](ccc%15)[Cu]%15([O]=P(C(C)(C)C)(O[Cu]%16([n]%17n(ccc%17)[Cu]([O]=P(C(C)(C)C)(O7)O%13)([O]%14%16)OP(=O)(C(C)(C)C)O)([O]9%12)[O]8%15)O%10)OP(=O)(C(C)(C)C)O)[O]=P(C(C)(C)C)(O[Cu]7([n]8n(ccc8)[Cu]%11(O1)([O]47)[O]35)OP(=O)(C(C)(C)C)O)O6)O2)OP(=O)(O)C(C)(C)C.[NH+](CC)(CC)CC.N(CC)(CC)CC.[NH+](CC)(CC)CC.N(CC)(CC)CC |
| 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 | 14.4554 ± 0.0016 Å |
| b | 15.6368 ± 0.0017 Å |
| c | 16.3618 ± 0.0019 Å |
| α | 98.349 ± 0.002° |
| β | 113.954 ± 0.002° |
| γ | 97.686 ± 0.002° |
| Cell volume | 3267.2 ± 0.6 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 | 0.1308 |
| Residual factor for significantly intense reflections | 0.0692 |
| Weighted residual factors for significantly intense reflections | 0.1525 |
| Weighted residual factors for all reflections included in the refinement | 0.1777 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
| 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. |
4329167.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. |
4329167.cif |
| 78207 | 2013-04-01 | cif/ Adding structures of 4329167 via cif-deposit CGI script. |
4329167.cif |
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Users of the data should acknowledge the original authors of the
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