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Information card for entry 4328306
Preview
| Coordinates | 4328306.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Copper(II) pyrazine dioxide dibromide dihydrate |
|---|---|
| Chemical name | catena-((μ~2~-pyrazine N,N'dioxide)-diaqua-dibromo-copper) |
| Formula | C4 H8 Br2 Cu N2 O4 |
| Calculated formula | C4 H8 Br2 Cu N2 O4 |
| SMILES | n1(=O)ccn(cc1)=O.Br[Cu]([OH2])(Br)[OH2] |
| Title of publication | Importance of Halogen...Halogen Contacts for the Structural and Magnetic Properties of CuX2(pyrazine-N,N'-dioxide)(H2O)2 (X = Cl and Br) |
| Authors of publication | John A. Schlueter; Hyunsoo Park; Gregory J. Halder; William R. Armand; Cortney Dunmars; Karena W. Chapman; Jamie L. Manson; John Singleton; Ross McDonald; Alex Plonczak; Jinhee Kang; Chaghoon Lee; Myung-Hwan Whangbo; Tom Lancaster; Andrew J. Steele; Isabel Franke; Jack D. Wright; Stephen J. Blundell; Francis L. Pratt; Josepth deGeorge; Mark M. Turnbull; Christopher P. Landee |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 2121 - 2129 |
| a | 17.3457 ± 0.0008 Å |
| b | 5.6766 ± 0.0003 Å |
| c | 10.6979 ± 0.0005 Å |
| α | 90° |
| β | 115.593 ± 0.002° |
| γ | 90° |
| Cell volume | 950.01 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0304 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0727 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179386 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/83. |
4328306.cif |
| 77271 | 2013-03-26 | cif/ Adding structures of 4328306 via cif-deposit CGI script. |
4328306.cif |
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Users of the data should acknowledge the original authors of the
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