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Information card for entry 7020938
Preview
| Coordinates | 7020938.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H92 Mn3 N2 O21 |
|---|---|
| Calculated formula | C64 H92 Mn3 N2 O21 |
| SMILES | [Mn]1234([OH][Mn]567([O]1C)Oc1c(cc(cc1C(C)(C)c1ccccc1)C(C)(C)c1ccccc1)C[N]6(CC(=O)O7)CC(=O)O5)Oc1c(cc(cc1C(C)(C)c1ccccc1)C(C)(C)c1ccccc1)C[N]3(CC(=O)O4)CC(=O)O2.[Mn]([OH2])([OH2])([OH2])([OH]C)([OH]C)[OH]C.OC.O.OC |
| Title of publication | Ligand displacement for fixing manganese: relevance to cellular metal ion transport and synthesis of polymeric coordination complexes. |
| Authors of publication | Sanchez-Ballester, Noelia M; Shrestha, Lok Kumar; Elsegood, Mark R. J.; Schmitt, Wolfgang; Ariga, Katsuhiko; Anson, Christopher E.; Hill, Jonathan P.; Powell, Annie K. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 8 |
| Pages of publication | 2779 - 2785 |
| a | 13.172 ± 0.003 Å |
| b | 15.897 ± 0.003 Å |
| c | 19.059 ± 0.004 Å |
| α | 70.363 ± 0.004° |
| β | 83.939 ± 0.004° |
| γ | 67.134 ± 0.003° |
| Cell volume | 3461.9 ± 1.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1827 |
| Residual factor for significantly intense reflections | 0.0744 |
| Weighted residual factors for significantly intense reflections | 0.1548 |
| Weighted residual factors for all reflections included in the refinement | 0.2054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179914 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/09. |
7020938.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020938.cif |
| 73720 | 2013-02-21 | cif/ Adding structures of 7020938, 7020939, 7020940, 7020941, 7020942 via cif-deposit CGI script. |
7020938.cif |
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