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Information card for entry 4509920
Preview
| Coordinates | 4509920.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C47 Fe2 N19 O2 S4 |
|---|---|
| Calculated formula | C47 Fe2 N19 O2 S4 |
| SMILES | [Fe]12([n]3[n]([Fe]([n]4cn(c5ccccc5)cn4)([n]4[n]1cn(c4)c1ccccc1)([n]1[n]2cn(c1)c1ccccc1)(N=C=S)N=C=S)cn(c1ccccc1)c3)(N=C=S)([n]1cn(c2ccccc2)cn1)N=C=S.OCC.CO |
| Title of publication | Syntheses, Structural Variation, and Characterization of a Series of Crystalline Coordination Compounds with 4-Benzene-1,2,4-triazole: Polymorph, Incomplete Spin Transition, and Single Crystal-to-Single Crystal Transformation |
| Authors of publication | Wu, Xiang Xia; Wang, You You; Yang, Pan; Xu, Yao Yao; Huo, Jian Zhong; Ding, Bin; Wang, Ying; Wang, XiuGuang |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 2 |
| Pages of publication | 477 |
| a | 17.1342 ± 0.0007 Å |
| b | 17.7157 ± 0.0006 Å |
| c | 17.9936 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5461.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1198 |
| Residual factor for significantly intense reflections | 0.077 |
| Weighted residual factors for significantly intense reflections | 0.1764 |
| Weighted residual factors for all reflections included in the refinement | 0.2035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179635 (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 4/50/99. |
4509920.cif |
| 104130 | 2014-03-10 | cif/ Adding structures of 4509917, 4509918, 4509919, 4509920, 4509921, 4509922, 4509923, 4509924 via cif-deposit CGI script. |
4509920.cif |
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Users of the data should acknowledge the original authors of the
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