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Information card for entry 4331875
Preview
| Coordinates | 4331875.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | EBDC-F4- |
|---|---|
| Formula | C96 H189 B2 F4 Fe6 Mo2 N23 O2 S8 |
| Calculated formula | C96 H182 B2 F4 Fe6 Mo2 N23 O2 S8 |
| SMILES | [Mo]1234567([Fe]89%10%11%12%13[Fe]%14%151([Fe]29([S]%12%14[Fe]129%12%148[Mo]8%16%17%18%19%20([Fe]%21%221([Fe]28([S]%109%21)([S]%14%17)([S]%18%22)F)([S]%12%16)F)[n]1n(ccc1)[BH](n1[n]%20ccc1)n1[n]%19ccc1)([S]4%15)([S]5%13)F)([S]3%11)F)[n]1n(ccc1)[BH](n1[n]6ccc1)n1[n]7ccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.C([N+](CCCC)(CCCC)CCCC)CCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.C(#N)C.CC#N.C(#N)C.CC#N.CC#N.O.O.C(#N)C.C(#N)C |
| Title of publication | Precursors to Clusters with the Topology of the PNCluster of Nitrogenase: Edge-Bridged Double Cubane Clusters [(Tp)2Mo2Fe6S8L4]z: Synthesis, Structures, and Electron Transfer Series |
| Authors of publication | Berlinguette, Curtis P.; Miyaji, Taichi; Zhang, Yugen; Holm, R. H. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 5 |
| Pages of publication | 1997 - 2007 |
| a | 16.081 ± 0.013 Å |
| b | 15.937 ± 0.013 Å |
| c | 25.45 ± 0.02 Å |
| α | 90° |
| β | 95.526 ± 0.011° |
| γ | 90° |
| Cell volume | 6492 ± 9 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1582 |
| Residual factor for significantly intense reflections | 0.0697 |
| Weighted residual factors for significantly intense reflections | 0.1141 |
| Weighted residual factors for all reflections included in the refinement | 0.1482 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179421 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/18. |
4331875.cif |
| 97948 | 2014-01-29 | cif/ Adding structures of 4331874, 4331875, 4331876, 4331877, 4331878, 4331879, 4331880 via cif-deposit CGI script. |
4331875.cif |
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Users of the data should acknowledge the original authors of the
structural data.