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Information card for entry 4329152
Preview
| Coordinates | 4329152.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C246 H264 Ni32 O54 S24 |
|---|---|
| Calculated formula | C246 H120 Ni32 O53.98 S24 |
| Title of publication | Giant Core-Shell Nanospherical Clusters Composed of 32 Co or 32 Ni Atoms Held by 6p-tert-Butylthiacalix[4]arene Units |
| Authors of publication | Alexandre Gehin; Sylvie Ferlay; Jack M. Harrowfield; D. Fenske; Nathalie Kyritsakas; Mir Wais Hosseini |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 5481 - 5486 |
| a | 24.5603 ± 0.0005 Å |
| b | 26.6097 ± 0.0006 Å |
| c | 32.2446 ± 0.0007 Å |
| α | 90° |
| β | 93.409 ± 0.001° |
| γ | 90° |
| Cell volume | 21035.9 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2169 |
| Residual factor for significantly intense reflections | 0.1074 |
| Weighted residual factors for significantly intense reflections | 0.2613 |
| Weighted residual factors for all reflections included in the refinement | 0.2949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.366 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179394 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/91. |
4329152.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 {}' |
4329152.cif |
| 78192 | 2013-04-01 | cif/ Adding structures of 4329152 via cif-deposit CGI script. |
4329152.cif |
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Users of the data should acknowledge the original authors of the
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