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Information card for entry 7204127
Preview
| Coordinates | 7204127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H32 Ca Ni2 O8 S20 |
|---|---|
| Calculated formula | C28 H32 Ca Ni2 O8 S20 |
| SMILES | [Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[Ca]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1 |
| Title of publication | Diversity in the ½ spin arrangement of [Ni(dmit)2]‒ anions in divalent Ca2+(crown ether) supramolecular cation salts |
| Authors of publication | Akutagawa, Tomoyuki; Takamatsu, Nobuhiro; Shitagami, Kozo; Hasegawa, Tatsuo; Nakamura, Takayoshi; Inabe, Tamotsu; Fujita, Wataru; Awaga, Kunio |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2001 |
| Journal volume | 11 |
| Journal issue | 9 |
| Pages of publication | 2118 |
| a | 19.872 ± 0.001 Å |
| b | 19.7547 ± 0.0008 Å |
| c | 12.6242 ± 0.0006 Å |
| α | 90° |
| β | 95.442 ± 0.001° |
| γ | 90° |
| Cell volume | 4933.5 ± 0.4 Å3 |
| Cell temperature | 297 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.05 |
| Goodness-of-fit parameter for significantly intense reflections | 1.776 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7204127.cif |
| 132627 | 2015-03-03 | cif/ (antanas@koala.ibt.lt) Removing unrecognised tags from CIFs in range 4/ and range 7/. |
7204127.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204127.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204127.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204127.cif |
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