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Information card for entry 7205976
Preview
| Coordinates | 7205976.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H62 Cr N11 Ni2 O10 S4 |
|---|---|
| Calculated formula | C46 H54 Cr N11 Ni2 O10 S4 |
| SMILES | COc1c2c(C=[N]3CC(C)(C)C[N]4=Cc5cccc(c5O[Ni]34O2)OC)ccc1.N(=C=S)[Cr](N=C=S)(N=C=S)(N=C=S)([NH3])[NH3].[NH4+].O.COc1c2c(C=[N]3CC(C)(C)C[N]4=Cc5cccc(c5O[Ni]34O2)OC)ccc1.O |
| Title of publication | Co-crystallization of coordination compounds through second-coordination sphere interactions |
| Authors of publication | Cucos, Andrei; Ursu, Andrei; Madalan, Augustin M.; Duhayon, Carine; Sutter, Jean-Pascal; Andruh, Marius |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 3756 |
| a | 10.9775 ± 0.0009 Å |
| b | 12.3684 ± 0.0009 Å |
| c | 12.8226 ± 0.001 Å |
| α | 63.924 ± 0.005° |
| β | 69.868 ± 0.006° |
| γ | 79.319 ± 0.006° |
| Cell volume | 1467 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0813 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.924 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180390 (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 7/20/59. |
7205976.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 {}' |
7205976.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205976.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205976.cif |
| 21301 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7205971, 7205972, 7205973, 7205974, 7205975, 7205976, 7205977 via cif-deposit CGI script. |
7205976.cif |
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Users of the data should acknowledge the original authors of the
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