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Information card for entry 4116793
Preview
| Coordinates | 4116793.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60.5 H142 Mn18 O51.5 |
|---|---|
| Calculated formula | C60.5 H142 Mn18 O51.5 |
| Title of publication | Nanoscale Cages of Manganese and Nickel with "Rock Salt" Cores |
| Authors of publication | Euan K. Brechin; William Clegg; Mark Murrie; Simon Parsons; Simon J. Teat; Richard E. P. Winpenny |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1998 |
| Journal volume | 120 |
| Pages of publication | 7365 - 7366 |
| a | 16.3826 ± 0.0014 Å |
| b | 32.075 ± 0.005 Å |
| c | 22.797 ± 0.003 Å |
| α | 90° |
| β | 109.372 ± 0.011° |
| γ | 90° |
| Cell volume | 11301 ± 3 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1568 |
| Residual factor for significantly intense reflections | 0.0669 |
| Weighted residual factors for all reflections | 0.1967 |
| Weighted residual factors for significantly intense reflections | 0.1596 |
| Goodness-of-fit parameter for all reflections | 0.965 |
| Goodness-of-fit parameter for significantly intense reflections | 1.13 |
| Diffraction radiation wavelength | 0.687 Å |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4116793.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4116793.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4116793.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4116793.cif |
| 72961 | 2013-02-04 | cif/ Adding structures of 4116793 via cif-deposit CGI script. |
4116793.cif |
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Users of the data should acknowledge the original authors of the
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