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Information card for entry 2241097
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| Coordinates | 2241097.cif |
|---|---|
| Structure factors | 2241097.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetrakis(μ~3~-2-{[1,1-bis(hydroxymethyl)-2-oxidoethyl]iminomethyl}-6-methoxyphenolato)tetrakis[aquacopper(II)] |
|---|---|
| Formula | C48 H68 Cu4 N4 O24 |
| Calculated formula | C48 H68 Cu4 N4 O24 |
| SMILES | c12c(cccc1OC)C=[N]1[Cu]34(O2)[O]2(CC1(CO)CO)[Cu]156Oc7c(cccc7OC)C=[N]1C(C[O]35[Cu]135Oc7c(cccc7OC)CN1C(C[O]45[Cu]142Oc2c(cccc2OC)CN1C(C[O]634)(CO)CO)(CO)CO)(CO)CO.O.O.O.O |
| Title of publication | Crystal structure of tetrakis(μ~3~-2-{[1,1-bis(hydroxymethyl)-2-oxidoethyl]iminomethyl}-6-methoxyphenolato)tetrakis[aquacopper(II)]: a redetermination at 200K |
| Authors of publication | Buvaylo, Elena A.; Vassilyeva, Olga Yu.; Skelton, Brian W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1203 - 1206 |
| a | 18.7108 ± 0.0003 Å |
| b | 18.7108 ± 0.0003 Å |
| c | 15.38 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5384.45 ± 0.16 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0832 |
| Residual factor for significantly intense reflections | 0.0763 |
| Weighted residual factors for significantly intense reflections | 0.1905 |
| Weighted residual factors for all reflections included in the refinement | 0.1951 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241097.cif 2241097.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241097.cif 2241097.hkl |
| 158350 | 2015-09-26 | cif/ hkl/ Adding structures of 2241097 via cif-deposit CGI script. |
2241097.cif 2241097.hkl |
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Users of the data should acknowledge the original authors of the
structural data.