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Information card for entry 2227794
Preview
| Coordinates | 2227794.cif |
|---|---|
| Structure factors | 2227794.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaqua(nitrato-κ^2^<i>O</i>,<i>O</i>')[2-(1<i>H</i>-1,2,4-triazol-1-yl- κ<i>N</i>^2^)-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>']cadmium(II) nitrate |
|---|---|
| Formula | C14 H13 Cd N7 O8 |
| Calculated formula | C14 H13 Cd N7 O8 |
| SMILES | c1ccc2c3c4c(cc2)ccc2[n]4[Cd]4([n]13)([n]1cncn21)([O]=N(=O)O4)([OH2])[OH2].N(=O)(=O)[O-] |
| Title of publication | Diaqua(nitrato-κ^2^<i>O</i>,<i>O</i>')[2-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^2^)-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>']cadmium(II) nitrate |
| Authors of publication | Zhang, Shi Guo; Zhang, Hui Ming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m1392 |
| a | 8.9934 ± 0.0018 Å |
| b | 9.1995 ± 0.0019 Å |
| c | 11.46 ± 0.002 Å |
| α | 88.334 ± 0.003° |
| β | 72.946 ± 0.003° |
| γ | 83.375 ± 0.003° |
| Cell volume | 900.4 ± 0.3 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 | 0.0513 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181198 (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 2/22/77. |
2227794.cif 2227794.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. |
2227794.cif 2227794.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227794.cif 2227794.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. | 2227794.cif 2227794.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227794.cif 2227794.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227794.cif 2227794.hkl |
| 4831 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227794 via cif-deposit CGI script. |
2227794.cif |
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Users of the data should acknowledge the original authors of the
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