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Information card for entry 7205043
Preview
| Coordinates | 7205043.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H30 Cl2 Cr N6 O2 S14 |
|---|---|
| Calculated formula | C39 H30 Cl2 Cr N6 O2 S14 |
| SMILES | [Cr](N=C=S)(N=C=S)([n]1ccc2ccccc2c1)(N=C=S)(N=C=S)[n]1ccc2ccccc2c1.ClCCl.S(CC)C1=C(SCC)SC(S1)=C1SC2SC(SC=2S1)=C1SC2=C(S1)OCCO2 |
| Title of publication | Structural and magnetic properties of (C2TEO-TTP)[Cr(isoq)2(NCS)4]�CH2Cl2 |
| Authors of publication | Sayaduzzaman, Mohammad; Katsuhara, Mao; Nii, Hirofumi; Kawamoto, Tadashi; Mori, Takehiko |
| Journal of publication | CrystEngComm |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 51 |
| Pages of publication | 300 |
| a | 13.977 ± 0.009 Å |
| b | 18.93 ± 0.01 Å |
| c | 10.148 ± 0.008 Å |
| α | 105.71 ± 0.06° |
| β | 106.23 ± 0.07° |
| γ | 82.19 ± 0.05° |
| Cell volume | 2476 ± 3 Å3 |
| Cell temperature | 288.2 K |
| Ambient diffraction temperature | 288.2 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 all reflections | 0.054 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for all reflections | 0.068 |
| Weighted residual factors for all reflections included in the refinement | 0.068 |
| Goodness-of-fit parameter for all reflections | 0.931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.93 |
| 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. |
7205043.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7205043.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205043.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205043.cif |
| 4079 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 7205043 via cif-deposit CGI script. |
7205043.cif |
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Users of the data should acknowledge the original authors of the
structural data.