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Information card for entry 2017785
Preview
| Coordinates | 2017785.cif |
|---|---|
| Structure factors | 2017785.hkl |
| Original IUCr paper | HTML |
| Chemical name | tetrakis[μ-3,5-bis(2-pyridyl)-1,2,4-triazolido]bis[3,5-bis(2-pyridyl)- 1,2,4-triazolido]dicopper(I)dicopper(II) dihydrate |
|---|---|
| Formula | C72 H52 Cu4 N30 O2 |
| Calculated formula | C72 H52 Cu4 N30 O2 |
| SMILES | c12c3cccc[n]3[Cu]34[n]1n1c(c5cccc[n]5[Cu]561(n1c(nnc1c1[n]5cccc1)c1ccccn1)n1c(c5cccc[n]65)[n]5c(c6cccc[n]6[Cu]65[n]5c(c7cccc[n]67)nc6c7cccc[n]7[Cu]78(n56)(n5c(nnc5c5[n]7cccc5)c5ccccn5)n5c(c6cccc[n]86)[n]3c(c3cccc[n]43)n5)n1)n2.O.O |
| Title of publication | A mixed-valence chair-like tetranuclear copper(I,II) cluster with three linking modes of the 3,5-bis(2-pyridyl)-1,2,4-triazole ligand |
| Authors of publication | Zhai, Quan-Guo; Li, Shu-Ni; Jiang, Yu-Cheng; Hu, Man-Cheng |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | m249 - m252 |
| a | 10.5696 ± 0.001 Å |
| b | 27.589 ± 0.002 Å |
| c | 12.609 ± 0.0014 Å |
| α | 90° |
| β | 109.039 ± 0.002° |
| γ | 90° |
| Cell volume | 3475.7 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0758 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1515 |
| Weighted residual factors for all reflections included in the refinement | 0.1699 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180846 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77. |
2017785.cif 2017785.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2017785.cif 2017785.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017785.cif 2017785.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. | 2017785.cif 2017785.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017785.cif 2017785.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017785.cif 2017785.hkl |
| 4093 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017785 via cif-deposit CGI script. |
2017785.cif |
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