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Information card for entry 2231323
Preview
| Coordinates | 2231323.cif |
|---|---|
| Structure factors | 2231323.hkl |
| Original IUCr paper | HTML |
| Chemical name | {4,6-Bis[(<i>E</i>)-1-methyl-2-(pyridin-2-ylmethylidene-κ<i>N</i>)hydrazinyl- κ<i>N</i>^2^]pyrimidine-κ<i>N</i>^1^}dichloridocopper(II) methanol disolvate monohydrate |
|---|---|
| Formula | C20 H26 Cl2 Cu N8 O3 |
| Calculated formula | C20 H28 Cl2 Cu N8 O3 |
| SMILES | [Cu]12(Cl)(Cl)[n]3cnc(N(/N=C/c4ncccc4)C)cc3N([N]2=Cc2[n]1cccc2)C.OC.OC.O |
| Title of publication | {4,6-Bis[(<i>E</i>)-1-methyl-2-(pyridin-2-ylmethylidene-κ<i>N</i>)hydrazinyl-κ<i>N</i>^2^]pyrimidine-κ<i>N</i>^1^}dichloridocopper(II) methanol disolvate monohydrate |
| Authors of publication | Marzec, Bartosz; Mariyatra, M. Baby; McCabe, Thomas; Schmitt, Wolfgang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1073 - m1074 |
| a | 7.43 ± 0.005 Å |
| b | 11.627 ± 0.008 Å |
| c | 14.026 ± 0.009 Å |
| α | 95.848 ± 0.007° |
| β | 93.477 ± 0.013° |
| γ | 92.92 ± 0.009° |
| Cell volume | 1201.2 ± 1.4 Å3 |
| Cell temperature | 116 ± 2 K |
| Ambient diffraction temperature | 116 ± 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 | 0.0785 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.824 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199607 (current) | 2017-08-07 | cif/2/ (antanas@kurmis) Marking attached hydrogen atoms in entries 2000262, 2000356, 2000357, 2000422, 2000780, 2001195, 2001296, 2003279, 2003960, 2004397, 2004457, 2004783, 2005019, 2005056, 2005368, 2005523, 2005899, 2006204, 2006548, 2007160, 2007319, 2007581, 2008361, 2008783, 2008795, 2008879, 2009155, 2009735, 2009825, 2010692, 2012493, 2012591, 2014003, 2014794, 2015478, 2016436, 2018087, 2020331, 2101730, 2102513, 2103420, 2104617, 2106950, 2201866, 2202250, 2202537, 2202783, 2205815, 2206800, 2207708, 2207764, 2210299, 2211561, 2212883, 2219285, 2220089, 2220776, 2227765, 2231323, 2232683, 2234124, 2241833, 2310504. |
2231323.cif 2231323.hkl |
| 181235 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/13. |
2231323.cif 2231323.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231323.cif 2231323.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231323.cif 2231323.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. | 2231323.cif 2231323.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231323.cif 2231323.hkl |
| 27240 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231323 via cif-deposit CGI script. |
2231323.cif |
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