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Information card for entry 7029955
Preview
| Coordinates | 7029955.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C164 H271 Mn7 N18 O42 |
|---|---|
| Calculated formula | C150 H210 Mn7 N18 O18 |
| SMILES | c12c3C(C)=[N]4CC(C)(C)[N]5=Cc6c(O[Mn]45([N]#C[Mn]457(C#[N][Mn]89%10([N](=C(c(c3O9)c3c2C(C)=[N]2CC(C)(C)[N]9=Cc%11c(O[Mn]29([N]#C4)(O3)[OH]C)c(cc(c%11)C(C)(C)C)C(C)(C)C)C)CC(C)(C)[N]8=Cc2c(O%10)c(cc(c2)C(C)(C)C)C(C)(C)C)[OH]C)C#[N][Mn]234([N](=C(c8c(c9c(c%10c8O[Mn]8%11([N](=C%10C)CC(C)(C)[N]8=Cc8c(O%11)c(cc(c8)C(C)(C)C)C(C)(C)C)([N]#C5)[OH]C)O[Mn]58([N](=C9C)CC(C)(C)[N]5=Cc5c(O8)c(cc(c5)C(C)(C)C)C(C)(C)C)([N]#C7)[OH]C)O3)C)CC(C)(C)[N]2=Cc2c(O4)c(cc(c2)C(C)(C)C)C(C)(C)C)[OH]C)(O1)[OH]C)c(cc(c6)C(C)(C)C)C(C)(C)C |
| Title of publication | Structural influences on the exchange coupling and zero-field splitting in the single-molecule magnet [Mn(III)6Mn(III)]3+. |
| Authors of publication | Hoeke, Veronika; Heidemeier, Maik; Krickemeyer, Erich; Stammler, Anja; Bögge, Hartmut; Schnack, Jürgen; Glaser, Thorsten |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 41 |
| Pages of publication | 12942 - 12959 |
| a | 45.0354 ± 0.0012 Å |
| b | 45.0354 ± 0.0012 Å |
| c | 45.0354 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 91340 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 203 |
| Hermann-Mauguin space group symbol | F d -3 :2 |
| Hall space group symbol | -F 2uv 2vw 3 |
| Residual factor for all reflections | 0.0878 |
| Residual factor for significantly intense reflections | 0.0742 |
| Weighted residual factors for significantly intense reflections | 0.218 |
| Weighted residual factors for all reflections included in the refinement | 0.2364 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180005 (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 7/02/99. |
7029955.cif |
| 111042 | 2014-04-20 | cif/ Adding structures of 7029954, 7029955, 7029956, 7029957, 7029958 via cif-deposit CGI script. |
7029955.cif |
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Users of the data should acknowledge the original authors of the
structural data.