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Information card for entry 4501128
Preview
| Coordinates | 4501128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H64 N2 Ni2 O12 S20 |
|---|---|
| Calculated formula | C50 H64 N2 Ni2 O12 S20 |
| SMILES | O1CCOCCOCCOCCOc2ccccc2OCC1.O1c2c(OCCOCCOCCOCCOCC1)cccc2.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[NH3+]C1CCC([NH3+])CC1 |
| Title of publication | Polymorphs and Structural Phase Transition of [Ni(dmit)2]−Crystals Induced by Flexible (trans-Cyclohexane-1,4-diammonium)(Benzo[18]crown-6)2Supramolecule |
| Authors of publication | Ye, Qiong; Akutagawa, Tomoyuki; Hoshino, Norihisa; Kikuchi, Takemitsu; Noro, Shin-ichiro; Xiong, Ren-Gen; Nakamura, Takayoshi |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 9 |
| Pages of publication | 4175 |
| a | 14.5281 ± 0.001 Å |
| b | 21.3432 ± 0.0011 Å |
| c | 24.6908 ± 0.0013 Å |
| α | 90° |
| β | 118.168 ± 0.003° |
| γ | 90° |
| Cell volume | 6749.3 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.25 |
| Residual factor for significantly intense reflections | 0.0832 |
| Weighted residual factors for significantly intense reflections | 0.1463 |
| Weighted residual factors for all reflections included in the refinement | 0.2075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.888 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179542 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/11. |
4501128.cif |
| 176810 | 2016-02-21 | cif/4 Fixing Z values and formulae |
4501128.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501128.cif |
| 34764 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501128, 4501129, 4501130, 4501131 via cif-deposit CGI script. |
4501128.cif |
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