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Information card for entry 7205815
Preview
| Coordinates | 7205815.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C110 H139 Br12 N13 Ni6 O38 |
|---|---|
| Calculated formula | C110 H139 Br12 N13 Ni6 O38 |
| Title of publication | Nuclearity growth towards Ni(ii) cubane in self-assembly with 2-hydroxymethyl pyridine (hmpH) and 5-ethoxycarbonyl-2-hydroxymethyl pyridine (5-ehmpH) |
| Authors of publication | Zhang, Wen-Hua; Sulaiman, Norlela Binte; Tio, P. X. Shaun; Hor, T. S. Andy |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 8 |
| Pages of publication | 2915 |
| a | 13.7506 ± 0.0005 Å |
| b | 22.6852 ± 0.0008 Å |
| c | 25.2982 ± 0.0008 Å |
| α | 110.525 ± 0.001° |
| β | 93.087 ± 0.001° |
| γ | 105.933 ± 0.001° |
| Cell volume | 7007.1 ± 0.4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1121 |
| Residual factor for significantly intense reflections | 0.0693 |
| Weighted residual factors for significantly intense reflections | 0.1866 |
| Weighted residual factors for all reflections included in the refinement | 0.2088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180389 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/58. |
7205815.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 {}' |
7205815.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205815.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205815.cif |
| 21020 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205813, 7205814, 7205815, 7205816, 7205817, 7205818, 7205819 via cif-deposit CGI script. |
7205815.cif |
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Users of the data should acknowledge the original authors of the
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