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Information card for entry 1518336
Preview
| Coordinates | 1518336.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C75 H45 Fe11 O62.23 |
|---|---|
| Calculated formula | C75 H45 Fe11 O62.2303 |
| SMILES | [Fe]12345[O]6[Fe]789([O]%10[Fe]%11%12%13%14[O]=C(O[Fe]%15%16%17%18[O]%19[Fe]%20%21([O]=C(O[Fe]%22%23%24%19[O]%19[Fe]%25%26([O]3[Fe]3([O]=C(O%26)c%26occc%26)([O]%21%22)(OC(=[O][Fe]%10([O]=C(O%12)c%10occc%10)([O]18)(OC(=[O]7)c1occc1)[O]%143)c1occc1)[O]=C(O%20)c1occc1)([O]4[Fe]1%19([O]%23[Fe]6([O]=C(O%15)c3occc3)(OC(=[O]9)c3occc3)(OC(=[O]1)c1occc1)[O]%13%18)([O]=C(O%25)c1occc1)OC(=[O]%24)c1occc1)OC(=[O]5)c1occc1)c1occc1)([O]%11%16)[O]=C(O%17)c1occc1)c1occc1)[O]=C(O2)c1occc1.O.O.O.O.O.O |
| Title of publication | Ligand template synthesis of an undecametallic iron(III) complex: X-ray structure, magnetism and catecholase activity |
| Authors of publication | Mal, Sunit K.; Mitra, Merry; Biswas, Bhaskar; Kaur, Gurpreet; Bag, Partha P.; Reddy, C. Malla; Choudhury, Angshuman Roy; Aliaga-Alcalde, Nuria; Ghosh, Rajarshi |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2015 |
| Journal volume | 425 |
| Pages of publication | 61 - 66 |
| a | 14.6 ± 0.003 Å |
| b | 14.602 ± 0.003 Å |
| c | 23.236 ± 0.004 Å |
| α | 99.165 ± 0.005° |
| β | 99.281 ± 0.005° |
| γ | 94.805 ± 0.005° |
| Cell volume | 4795.9 ± 1.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1292 |
| Residual factor for significantly intense reflections | 0.069 |
| Weighted residual factors for significantly intense reflections | 0.1594 |
| Weighted residual factors for all reflections included in the refinement | 0.1901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518336.cif |
| 127938 | 2014-11-27 | cif/ Adding structures of 1518336 via cif-deposit CGI script. |
1518336.cif |
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Users of the data should acknowledge the original authors of the
structural data.