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Information card for entry 2241351
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| Coordinates | 2241351.cif |
|---|---|
| Structure factors | 2241351.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bis(bis{(<i>E</i>)-[(6-{(<i>E</i>)-[(4-fluorobenzyl)imino]methyl}pyridin-2-yl)methylidene](4-fluorophenyl)amine}nickel(II)) tetrabromide nonahydrate |
|---|---|
| Formula | C42 H43 Br2 F4 N6 Ni O4.5 |
| Calculated formula | C42 H43 Br2 F4 N6 Ni O4.5 |
| SMILES | [Ni]1234([n]5c(cccc5C=[N]2Cc2ccc(F)cc2)C=[N]1Cc1ccc(F)cc1)[n]1c(cccc1C=[N]4Cc1ccc(F)cc1)C=[N]3Cc1ccc(F)cc1.[Br-].[Br-].O.O.O.O.O |
| Title of publication | Crystal structure of bis(bis{(<i>E</i>)-[(6-{(<i>E</i>)-[(4-fluorobenzyl)imino]methyl}pyridin-2-yl)methylidene](4-fluorophenyl)amine}nickel(II)) tetrabromide nonahydrate |
| Authors of publication | Basaran, Ismet; Rhaman, Md Mhahabubur; Powell, Douglas R.; Hossain, Md. Alamgir |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | m226 - m227 |
| a | 12.1 ± 0.0016 Å |
| b | 12.5686 ± 0.0016 Å |
| c | 29.149 ± 0.004 Å |
| α | 87.377 ± 0.002° |
| β | 86.955 ± 0.002° |
| γ | 72.339 ± 0.002° |
| Cell volume | 4216 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188723 (current) | 2016-11-28 | cif/2 Fixing some Z values and formulae |
2241351.cif 2241351.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241351.cif 2241351.hkl |
| 170468 | 2015-11-22 | cif/ hkl/ Adding structures of 2241351 via cif-deposit CGI script. |
2241351.cif 2241351.hkl |
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