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Information card for entry 7204129
Preview
| Coordinates | 7204129.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33.33333 H42 Ca N0.66667 Ni2 O10 S20 |
|---|---|
| Calculated formula | C33.3333 H42 Ca N0.666667 Ni2 O10 S20 |
| SMILES | C12=C(SC(=S)S2)S[Ni]2(S1)SC1=C(SC(=S)S1)S2.C12SC(=S)SC=2S[Ni]2(SC3=C(SC(=S)S3)S2)S1.[Ca]123456([O]7CC[O]1CC[O]2CC[O]3CCOCC7)[O]1CC[O]4CC[O]5CC[O]6CCOCC1.N#CC |
| 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 | 12.4442 ± 0.0004 Å |
| b | 12.5299 ± 0.0004 Å |
| c | 26.872 ± 0.001 Å |
| α | 97.067 ± 0.0007° |
| β | 91.7234 ± 0.0008° |
| γ | 97.214 ± 0.001° |
| Cell volume | 4120.8 ± 0.2 Å3 |
| Cell temperature | 293.2 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 significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Goodness-of-fit parameter for significantly intense reflections | 1.596 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7204129.cif |
| 212870 | 2019-01-06 | cif/7 Fixing some Z values and formulae |
7204129.cif |
| 180372 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/41. |
7204129.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204129.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204129.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/. |
7204129.cif |
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