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Information card for entry 2229312
Preview
| Coordinates | 2229312.cif |
|---|---|
| Structure factors | 2229312.hkl |
| Original IUCr paper | HTML |
| Chemical name | Acetonitrile{3-[bis(2-pyridylmethyl-κ<i>N</i>)amino-κ<i>N</i>]propanol- κ<i>O</i>}(perchlorato-κ<i>O</i>)copper(II) perchlorate |
|---|---|
| Formula | C17 H22 Cl2 Cu N4 O9 |
| Calculated formula | C17 H22 Cl2 Cu N4 O9 |
| SMILES | [Cu]123([n]4ccccc4C[N]1(Cc1[n]2cccc1)CCC[OH]3)([N]#CC)OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Acetonitrile{3-[bis(2-pyridylmethyl-κ<i>N</i>)amino-κ<i>N</i>]propanol-κ<i>O</i>}(perchlorato-κ<i>O</i>)copper(II) perchlorate |
| Authors of publication | Shin, Jong Won; Rowthu, Sankara Rao; Cho, Hyun Jung; Min, Kil Sik |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | m143 - m144 |
| a | 18.8394 ± 0.0016 Å |
| b | 10.6049 ± 0.0009 Å |
| c | 23.171 ± 0.002 Å |
| α | 90° |
| β | 102.998 ± 0.002° |
| γ | 90° |
| Cell volume | 4510.7 ± 0.7 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.122 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1303 |
| Weighted residual factors for all reflections included in the refinement | 0.1875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (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 2/22/93. |
2229312.cif 2229312.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. |
2229312.cif 2229312.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229312.cif 2229312.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. | 2229312.cif 2229312.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229312.cif 2229312.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229312.cif 2229312.hkl |
| 12405 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229312 via cif-deposit CGI script. |
2229312.cif |
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Users of the data should acknowledge the original authors of the
structural data.