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Information card for entry 2231312
Preview
| Coordinates | 2231312.cif |
|---|---|
| Structure factors | 2231312.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[2,6-bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)pyridine]di-μ~3~-iodido- diiodidotetracopper(I) |
|---|---|
| Formula | C30 H34 Cu4 I4 N10 |
| Calculated formula | C30 H34 Cu4 I4 N10 |
| SMILES | c1ccc2[n]34c1n1c(C)cc([n]1[Cu]14([I]4[Cu]531([I]1[Cu]3645[n]45c(cccc4n4c(cc([n]4[Cu]165I)C)C)n1[n]3c(cc1C)C)[n]1n2c(cc1C)C)I)C |
| Title of publication | Bis[2,6-bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)pyridine]di-μ~3~-iodido-diiodidotetracopper(I) |
| Authors of publication | Jia, Chun-Xiao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1059 |
| a | 10.196 ± 0.002 Å |
| b | 11.425 ± 0.002 Å |
| c | 16.572 ± 0.003 Å |
| α | 90° |
| β | 98.67 ± 0.03° |
| γ | 90° |
| Cell volume | 1908.4 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0518 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1375 |
| Weighted residual factors for all reflections included in the refinement | 0.1444 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181235 (current) | 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. |
2231312.cif 2231312.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. |
2231312.cif 2231312.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231312.cif 2231312.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. | 2231312.cif 2231312.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231312.cif 2231312.hkl |
| 27229 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231312 via cif-deposit CGI script. |
2231312.cif |
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Users of the data should acknowledge the original authors of the
structural data.