Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7027036
Preview
| Coordinates | 7027036.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H34 N4 Ni O3 |
|---|---|
| Calculated formula | C24 H34 N4 Ni O3 |
| 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 | 7.974 ± 0.0006 Å |
| b | 23.452 ± 0.002 Å |
| c | 12.267 ± 0.001 Å |
| α | 90° |
| β | 90.911 ± 0.005° |
| γ | 90° |
| Cell volume | 2293.7 ± 0.3 Å3 |
| Cell temperature | 273.2 K |
| Ambient diffraction temperature | 273.2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0673 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.081 |
| Goodness-of-fit parameter for all reflections | 0.547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.547 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198677 (current) | 2017-07-12 | cif/7/02/70/ (antanas@echidna.ibt.lt) Updating the value of the _chemical_formula_sum data item in entry 7027036 after consulting the original publication. |
7027036.cif |
| 198676 | 2017-07-12 | cif/7/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 7000866, 7000871, 7000892, 7002908, 7004146, 7024361, 7024786, 7024816, 7025388, 7027036, 7028337, 7030823, 7031162, 7031177, 7031579, 7032669, 7033030, 7033031, 7033032, 7033033, 7033034, 7033035, 7052437, 7054318, 7228635. |
7027036.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. |
7027036.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 {}' |
7027036.cif |
| 94925 | 2014-01-28 | cif/ Adding structures of 7027036, 7027037, 7027038 via cif-deposit CGI script. |
7027036.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.