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Information card for entry 7027038
Preview
| Coordinates | 7027038.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C88 H30 N4 Ni S4 |
|---|---|
| Calculated formula | C88 H30 N4 Ni S4 |
| SMILES | C1(=CC(C)=[N]2c3c(N4[Ni]52N1c1c(cc(C)c(C)c1)[N]5=C(C=C4C)C)cc(c(c3)C)C)C.S=C=S.c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c%11c%12c%13c%14c%15c%16c%17c%13c%13c%18c%17c%17c%19c%16c%16c%15c%15c(c%11%14)c(c6%10)c5c%15c9c%16c4c%19c3c%17c8c%18c2c2c%13c%12c1c72.S=C=S |
| Title of publication | Confinement of C60 in an extended saddle shaped nickel(II) macrocycle |
| Authors of publication | Croucher, Paul D.; Nichols, Peter J.; Raston, Colin L. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1999 |
| Journal issue | 3 |
| Pages of publication | 279 |
| a | 21.851 ± 0.0005 Å |
| b | 13.2492 ± 0.0004 Å |
| c | 19.6201 ± 0.0005 Å |
| α | 90° |
| β | 105.711 ± 0.001° |
| γ | 90° |
| Cell volume | 5468 ± 0.3 Å3 |
| Cell temperature | 546.4 K |
| Ambient diffraction temperature | 546.4 K |
| Number of distinct elements | 5 |
| 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 | 0.0882 |
| Residual factor for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.0893 |
| Goodness-of-fit parameter for all reflections | 8.748 |
| Goodness-of-fit parameter for all reflections included in the refinement | 8.748 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212870 (current) | 2019-01-06 | cif/7 Fixing some Z values and formulae |
7027038.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7027038.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 {}' |
7027038.cif |
| 94925 | 2014-01-28 | cif/ Adding structures of 7027036, 7027037, 7027038 via cif-deposit CGI script. |
7027038.cif |
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Users of the data should acknowledge the original authors of the
structural data.