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Information card for entry 4067553
Preview
| Coordinates | 4067553.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Mg{C(Me2pz)3}{C(pz)3} |
|---|---|
| Formula | C26 H30 Mg N12 |
| Calculated formula | C26 H30 Mg N12 |
| SMILES | [C-]12n3[n](c(cc3C)C)[Mg]34([n]5n1c(C)cc5C)([n]1n2c(C)cc1C)[n]1n([C-](n2[n]3ccc2)n2[n]4ccc2)ccc1 |
| Title of publication | Syntheses and Structural Diversity of Group 2 and Group 12 Tris(pyrazolyl)methaneand Zwitterionic Tris(pyrazolyl)methanideCompounds |
| Authors of publication | Cushion, Michael G.; Meyer, Jens; Heath, Alex; Schwarz, Andrew D.; Fernández, Ignacio; Breher, Frank; Mountford, Philip |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 5 |
| Pages of publication | 1174 |
| a | 35.6839 ± 0.0011 Å |
| b | 13.3948 ± 0.0004 Å |
| c | 8.075 ± 0.0003 Å |
| α | 90° |
| β | 94.3134 ± 0.0015° |
| γ | 90° |
| Cell volume | 3848.7 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.1052 |
| Residual factor for significantly intense reflections | 0.0787 |
| Weighted residual factors for all reflections | 0.1035 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.0817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9881 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4067553.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 {}' |
4067553.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067553.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067553.cif |
| 34226 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067545, 4067546, 4067547, 4067548, 4067549, 4067550, 4067551, 4067552, 4067553, 4067554 via cif-deposit CGI script. |
4067553.cif |
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Users of the data should acknowledge the original authors of the
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