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Information card for entry 4317622
Preview
| Coordinates | 4317622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H181 Mo18 N5 O64 S2 |
|---|---|
| Calculated formula | C80 H152 Mo18 N4.5 O64 S2 |
| Title of publication | Electrochemical, Spectroscopic, Structural, and Magnetic Characterization of the Reduced and Protonated α-Dawson Anions in [Fe(η5-C5Me5)2]5[HS2Mo18O62].3HCONMe2.2Et2O and [NBu4]5[HS2Mo18O62].2H2O1 |
| Authors of publication | Suzy Juraja; Truc Vu; Peter J. S. Richardt; Alan M. Bond; Terence J. Cardwell; John D. Cashion; Gary D. Fallon; Georgii Lazarev; Boujemaa Moubaraki; Keith S. Murray; Anthony G. Wedd |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 1072 - 1078 |
| a | 25.1255 ± 0.0003 Å |
| b | 15.411 ± 0.0002 Å |
| c | 35.8646 ± 0.0004 Å |
| α | 90° |
| β | 105.938 ± 0.0004° |
| γ | 90° |
| Cell volume | 13353.3 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0669 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for all reflections | 0.0564 |
| Weighted residual factors for all reflections included in the refinement | 0.0517 |
| Goodness-of-fit parameter for all reflections | 1.338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.513 |
| 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. |
4317622.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4317622.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4317622.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317622.cif |
| 13898 | 2011-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4317622 via cif-deposit CGI script. |
4317622.cif |
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Users of the data should acknowledge the original authors of the
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