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Information card for entry 2229447
Preview
| Coordinates | 2229447.cif |
|---|---|
| Structure factors | 2229447.hkl |
| Original IUCr paper | HTML |
| Chemical name | [2,9-Bis(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>'](methanol-κ<i>O</i>)(nitrito- κ^2^<i>O</i>,<i>O</i>')cadmium(II) perchlorate |
|---|---|
| Formula | C23 H24 Cd Cl N7 O7 |
| Calculated formula | C23 H24 Cd Cl N7 O7 |
| SMILES | Cc1cc(C)n2c3ccc4c5c6c(cc4)ccc4[n]6[Cd]6([n]12)([n]35)([n]1c(cc(C)n41)C)([O]=NO6)[OH]C.Cl(=O)(=O)(=O)[O-] |
| Title of publication | [2,9-Bis(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>'](methanol-κ<i>O</i>)(nitrito-κ^2^<i>O</i>,<i>O</i>')cadmium(II) perchlorate |
| Authors of publication | Liu, Li Zhen; Chi, Yan Hui; Du, Hua; Shi, Jing Min |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | m330 |
| a | 8.0241 ± 0.0017 Å |
| b | 11.58 ± 0.002 Å |
| c | 15.842 ± 0.003 Å |
| α | 68.595 ± 0.002° |
| β | 75.578 ± 0.002° |
| γ | 73.616 ± 0.003° |
| Cell volume | 1297.1 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0548 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181215 (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 2/22/94. |
2229447.cif 2229447.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. |
2229447.cif 2229447.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229447.cif 2229447.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. | 2229447.cif 2229447.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229447.cif 2229447.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229447.cif 2229447.hkl |
| 17503 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229447 via cif-deposit CGI script. |
2229447.cif |
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Users of the data should acknowledge the original authors of the
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