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Information card for entry 4318215
Preview
| Coordinates | 4318215.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H22 Cr N6 S12 |
|---|---|
| Calculated formula | C32 H22 Cr N6 S12 |
| SMILES | c1c2ccccc2cc[n]1[Cr](N=C=S)(N=C=S)(N=C=S)(N=C=S)[n]1cc2ccccc2cc1.S1C2=C(SC(S2)=C2SCCS2)SC1=C1SCCS1 |
| Title of publication | Bulk Weak Ferromagnet in Ferrimagnetic Chains of Organic-Inorganic Hybrid Materials Based on BDH-TTP and Paramagnetic Thiocyanato Complex Anions: (BDH-TTP)[M(isoq)2(NCS)4], M = CrIII, FeIII |
| Authors of publication | Fatima Setifi; Stéphane Golhen; Lahcène Ouahab; Akira Miyazaki; Kazuki Okabe; Toshiaki Enoki; Takashi Toita; Jun-ichi Yamada |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 3786 - 3790 |
| a | 16.1363 ± 0.0009 Å |
| b | 19.0874 ± 0.0012 Å |
| c | 12.5075 ± 0.0006 Å |
| α | 90° |
| β | 95.7 ± 0.04° |
| γ | 90° |
| Cell volume | 3833.3 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0948 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Weighted residual factors for all reflections included in the refinement | 0.1381 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4318215.cif |
| 179262 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/82. |
4318215.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318215.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318215.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4318215.cif |
| 14517 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4318215 via cif-deposit CGI script. |
4318215.cif |
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