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Information card for entry 7113842
Preview
| Coordinates | 7113842.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H41 Cl5 Ga S24 |
|---|---|
| Calculated formula | C42 H41 Cl5 Ga S24 |
| SMILES | [Ga](Cl)(Cl)(Cl)[Cl-].Clc1ccccc1.S1CCCSC1=C1SC2SC(=C3SCCCS3)SC=2S1.S1CCCSC1=C1SC2SC(SC=2S1)=C1SCCCS1.S1CCCSC1=C1SC2SC(=C3SCCCS3)SC=2S1 |
| Title of publication | A new organic superconductor, β-(BDA-TTP)2GaCl4 [BDA-TTP = 2,5-(1,3-dithian-2-ylidene)-1,3,4,6-tetrathiapentalene] |
| Authors of publication | Yamada, Jun-ichi; Toita, Takashi; Akutsu, Hiroki; Nakatsuji, Shin'ichi; Nishikawa, Hiroyuki; Ikemoto, Isao; Kikuchi, Koichi; Choi, Eun S.; Graf, David; Brooks, James S. |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2003 |
| Journal issue | 17 |
| Pages of publication | 2230 - 2231 |
| a | 9.7552 ± 0.0009 Å |
| b | 35.599 ± 0.004 Å |
| c | 8.84 ± 0.002 Å |
| α | 90° |
| β | 92.12 ± 0.01° |
| γ | 90° |
| Cell volume | 3067.8 ± 0.8 Å3 |
| Cell temperature | 298.2 K |
| Ambient diffraction temperature | 298.2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0624 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for all reflections | 0.054 |
| Weighted residual factors for all reflections included in the refinement | 0.054 |
| Goodness-of-fit parameter for all reflections | 1.633 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.63 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7103888 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209729 (current) | 2018-08-15 | cif/7/ Updating bibliography in entries 7103887-7103888, 7113841-7113842. Marking entries 7113841-7113842 as duplicates of entries 7103887-7103888. |
7113842.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7113842.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7113842.cif |
| 115305 | 2014-06-02 | cif/ Adding structures of 7113841, 7113842 via cif-deposit CGI script. |
7113842.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.