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Information card for entry 4115686
Preview
| Coordinates | 4115686.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C203 H312 Fe4 K5 N19 O47 |
|---|---|
| Calculated formula | C187.42 H144 Fe4 K4.98 N18.97 O46.995 |
| Title of publication | Design, Formation and Properties of Tetrahedral M4L4 and M4L6 Supramolecular Clusters1 |
| Authors of publication | Dana L. Caulder; Christian Brückner; Ryan E. Powers; Stefan König; Tatjana N. Parac; Julie A. Leary; Kenneth N. Raymond |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2001 |
| Journal volume | 123 |
| Pages of publication | 8923 - 8938 |
| a | 43.707 ± 0.008 Å |
| b | 43.707 ± 0.008 Å |
| c | 43.707 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 83494 ± 3 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 220 |
| Hermann-Mauguin space group symbol | I -4 3 d |
| Hall space group symbol | I -4bd 2c 3 |
| Residual factor for all reflections | 0.1504 |
| Residual factor for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections | 0.3288 |
| Weighted residual factors for significantly intense reflections | 0.2552 |
| Goodness-of-fit parameter for all reflections | 1.104 |
| Goodness-of-fit parameter for significantly intense reflections | 1.115 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKalpha |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178927 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/56. |
4115686.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. |
4115686.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115686.cif |
| 69407 | 2012-12-14 | cif/ Adding structures of 4115686 via cif-deposit CGI script. |
4115686.cif |
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