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Information card for entry 1505702
Preview
Coordinates | 1505702.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H32 Na Ni O8 S10 |
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Calculated formula | C22 H32 Na Ni O8 S10 |
SMILES | [Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Na]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1 |
Title of publication | Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2. |
Authors of publication | Akutagawa, Tomoyuki; Motokizawa, Takeshi; Matsuura, Kazumasa; Nishihara, Sadafumi; Noro, Shin-ichiro; Nakamura, Takayoshi |
Journal of publication | The journal of physical chemistry. B |
Year of publication | 2006 |
Journal volume | 110 |
Journal issue | 12 |
Pages of publication | 5897 - 5904 |
a | 10.477 ± 0.015 Å |
b | 11.588 ± 0.02 Å |
c | 14.498 ± 0.017 Å |
α | 90° |
β | 92.58 ± 0.04° |
γ | 90° |
Cell volume | 1758 ± 4 Å3 |
Cell temperature | 296.1 K |
Number of distinct elements | 6 |
Space group number | 12 |
Hermann-Mauguin space group symbol | C 1 2/m 1 |
Hall space group symbol | -C 2y |
Residual factor for significantly intense reflections | 0.0862 |
Weighted residual factors for all reflections included in the refinement | 0.2908 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.201 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1505702.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505702.cif |
47672 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505702 via cif-deposit CGI script. |
1505702.cif |
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Users of the data should acknowledge the original authors of the
structural data.