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Information card for entry 4307307
Preview
| Coordinates | 4307307.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19.5 H49 Cl7 Mo3 Ni P6 S4 |
|---|---|
| Calculated formula | C19.5 H48 Cl7 Mo3 Ni P6 S4 |
| Title of publication | Combined Theoretical and Experimental Analysis of the Bonding in the Heterobimetallic Cubane-Type Mo3NiS4 and Mo3CuS4 Core Clusters |
| Authors of publication | Juan Andrés; Marta Feliz; Jordi Fraxedas; Victor Hernández; Juan T. López-Navarrete; Rosa Llusar; Guillaume Sauthier; Fabricio R. Sensato; Bernard Silvi; Carles Bo; Josep M. Campanera |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 2159 - 2166 |
| a | 16.451 ± 0.003 Å |
| b | 16.451 ± 0.003 Å |
| c | 16.451 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4452.2 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 198 |
| Hermann-Mauguin space group symbol | P 21 3 |
| Hall space group symbol | P 2ac 2ab 3 |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4307307.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4307307.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4307307.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4307307.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4307307.cif |
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