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Information card for entry 4505545
Preview
| Coordinates | 4505545.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | lanthanum iron(4) dioxo di-HPDTA diacetate |
|---|---|
| Formula | C26 H33 Fe4 La N4 O36 |
| Calculated formula | C26 H33 Fe4 La N4 O36 |
| SMILES | [La]([OH2])(OC1=[O][Fe]2345[O]6[Fe]789([O]=C(O[Fe]%10%11%12([O]%13[Fe]%14%15(OC(=[O]4)C)([OH]2)OC(=O)C[N]%14(CC%13C[N]%10(CC(=O)O%12)CC(=O)O%11)CC(=O)O%15)O7)C)[N](CC6C[N]5(CC(=O)O3)C1)(CC(=O)O8)CC(=O)O9)([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O |
| Title of publication | Cation-Bonding and Protonation of the Fe4-Square Cluster |
| Authors of publication | Hou, Yu; Rodriguez, Mark A.; Nyman, May |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 3 |
| Pages of publication | 1422 |
| a | 21.074 ± 0.003 Å |
| b | 11.1217 ± 0.0014 Å |
| c | 21.507 ± 0.003 Å |
| α | 90° |
| β | 99.44 ± 0.003° |
| γ | 90° |
| Cell volume | 4972.5 ± 1.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.1114 |
| Residual factor for significantly intense reflections | 0.0821 |
| Weighted residual factors for significantly intense reflections | 0.2154 |
| Weighted residual factors for all reflections included in the refinement | 0.2343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.41228 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4505545.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505545.cif |
| 51803 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505545 via cif-deposit CGI script. |
4505545.cif |
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Users of the data should acknowledge the original authors of the
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