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Information card for entry 2227093
Preview
| Coordinates | 2227093.cif |
|---|---|
| Structure factors | 2227093.hkl |
| Original IUCr paper | HTML |
| Chemical name | [2-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)-1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>']bis(nitrito-κ^2^<i>O</i>,<i>O</i>')cadmium(II) |
|---|---|
| Formula | C17 H14 Cd N6 O4 |
| Calculated formula | C17 H14 Cd N6 O4 |
| SMILES | c1ccc2c3c4c(cc2)ccc2[n]4[Cd]45([n]13)([n]1c(cc(C)n21)C)([O]=NO4)[O]=NO5 |
| Title of publication | [2-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>']bis(nitrito-κ^2^<i>O</i>,<i>O</i>')cadmium(II) |
| Authors of publication | Shi, Jing Min; Meng, Lin; Wang, Yu Qing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | m878 |
| a | 10.0306 ± 0.0015 Å |
| b | 10.4694 ± 0.0015 Å |
| c | 10.5702 ± 0.0015 Å |
| α | 67.697 ± 0.002° |
| β | 83.508 ± 0.002° |
| γ | 62.326 ± 0.002° |
| Cell volume | 906.8 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0339 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181191 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/70. |
2227093.cif 2227093.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227093.cif 2227093.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227093.cif 2227093.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2227093.cif 2227093.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227093.cif 2227093.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2227093.cif 2227093.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2227093.cif |
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Users of the data should acknowledge the original authors of the
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