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Information card for entry 7018083
Preview
| Coordinates | 7018083.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | trans-(Fe(ii)(NCS)2(DCrCr5)2(Na)2)(ClO4)2.4CH3CH2CH2OH |
|---|---|
| Chemical name | trans-[Fe(II)(NCS)2(DCrCr5)2(Na)2](ClO4)2.4CH3CH2CH2OH |
| Formula | C80 H128 Cl2 Fe N18 Na2 O28 S2 |
| Calculated formula | C80 H122 Cl2 Fe N18 Na2 O28 S2 |
| SMILES | n1c(N2c3cccc[n]3[Fe]3(N=C=S)(N=C=S)([n]4ccccc4N(c4cccc[n]34)c3nc(nc(n3)N3CCOCCOCCOCCOCC3)N3CCOCCOCCOCCOCC3)[n]3c2cccc3)nc(nc1N1CCOCCOCCOCCOCC1)N1CCOCCOCCOCCOCC1.[O-]Cl(=O)(=O)=O.C(O)CC.CCCO.OCCC.OCCC.O=Cl(=O)(=O)[O-].[Na+].[Na+] |
| Title of publication | Spin crossover in polymeric and heterometallic Fe(II) species containing polytopic dipyridylamino-substituted-triazine ligands. |
| Authors of publication | Ross, Tamsyn M.; Moubaraki, Boujemaa; Batten, Stuart R.; Murray, Keith S. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 9 |
| Pages of publication | 2571 - 2581 |
| a | 12.2574 ± 0.0007 Å |
| b | 13.2322 ± 0.0008 Å |
| c | 16.4992 ± 0.001 Å |
| α | 76.909 ± 0.002° |
| β | 87.406 ± 0.002° |
| γ | 65.031 ± 0.002° |
| Cell volume | 2359 ± 0.2 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0967 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179884 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/80. |
7018083.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018083.cif |
| 37610 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7018083, 7018084, 7018085, 7018086 via cif-deposit CGI script. |
7018083.cif |
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