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Information card for entry 4307160
Preview
| Coordinates | 4307160.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H118 B2 Fe6 Mo2 N26 S8 |
|---|---|
| Calculated formula | C66 H118 B2 Fe6 Mo2 N26 S8 |
| SMILES | [BH]12n3[n](ccc3)[Mo]34567([n]8cccn18)([n]1cccn21)[S]1[Fe]2896(C#N)[S]4[Fe]46%10%1152S25[Fe]%12%13%14%15%10(S86[Fe]719%11([S]34)C#N)[S]1[Fe]342%13(C#N)[S]2[Fe]65%143(C#N)[S]%12[Mo]35%151426[n]1n([BH](n2ccc[n]32)n2ccc[n]52)ccc1.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(#N)C.C(#N)C.C(#N)C.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(#N)C.C(#N)C.C(#N)C |
| Title of publication | Stabilization of Reduced Molybdenum-Iron-Sulfur Single- and Double-Cubane Clusters by Cyanide Ligation |
| Authors of publication | Russell P. Pesavento; Curtis P. Berlinguette; R. H. Holm |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 510 - 516 |
| a | 12.022 ± 0.005 Å |
| b | 14.269 ± 0.007 Å |
| c | 15.745 ± 0.008 Å |
| α | 112.4 ± 0.04° |
| β | 96.86 ± 0.06° |
| γ | 107.08 ± 0.04° |
| Cell volume | 2304 ± 2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0836 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1302 |
| Weighted residual factors for all reflections included in the refinement | 0.1414 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179109 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/71. |
4307160.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4307160.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4307160.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4307160.cif |
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