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Information card for entry 2227629
Preview
| Coordinates | 2227629.cif |
|---|---|
| Structure factors | 2227629.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aqua(benzene-1,2-dicarboxylato-κ<i>O</i>)bis[2-(1<i>H</i>-pyrazol-3-yl- κ<i>N</i>^2^)pyridine-κ<i>N</i>]cadmium(II) |
|---|---|
| Formula | C24 H20 Cd N6 O5 |
| Calculated formula | C24 H20 Cd N6 O5 |
| SMILES | [Cd]12(OC(=O)c3ccccc3C(=O)[O-])([OH2])([n]3ccccc3c3[n]1[nH]cc3)[n]1ccccc1c1[n]2[nH]cc1 |
| Title of publication | Aqua(benzene-1,2-dicarboxylato-κ<i>O</i>)bis[2-(1<i>H</i>-pyrazol-3-yl-κ<i>N</i>^2^)pyridine-κ<i>N</i>]cadmium(II) |
| Authors of publication | Guo, Jian-Hua |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | m1206 |
| a | 10.1546 ± 0.0007 Å |
| b | 10.7709 ± 0.0007 Å |
| c | 12.49 ± 0.0009 Å |
| α | 64.986 ± 0.001° |
| β | 71.209 ± 0.001° |
| γ | 81.618 ± 0.001° |
| Cell volume | 1171.9 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0563 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0567 |
| Weighted residual factors for all reflections included in the refinement | 0.0636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181197 (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 2/22/76. |
2227629.cif 2227629.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. |
2227629.cif 2227629.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227629.cif 2227629.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. | 2227629.cif 2227629.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227629.cif 2227629.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227629.cif 2227629.hkl |
| 4666 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227629 via cif-deposit CGI script. |
2227629.cif |
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Users of the data should acknowledge the original authors of the
structural data.