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Information card for entry 4311426
Preview
| Coordinates | 4311426.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H132 Cu12 Mo4 N2 O16 P6 S24 |
|---|---|
| Calculated formula | C56 H132 Cu12 Mo4 N2 O16 P6 S24 |
| SMILES | [N+](CCCC)(CCCC)(CCCC)CCCC.C(C)OP1(OCC)=[S][Cu]2345[S]67[Cu]89%10[Mo]%11%1226(=O)[S]23[Cu]36%13%12[S]%10%11[Cu]%10%11%12%13[S]%139[Cu]957([S]54[Cu]42([S]3%10[Mo]%12%13954=O)[S](P(OCC)(OCC)=S)[Cu]23[S]4[Cu]5([S]7[Cu]9([S]2[Mo]34579=O)[S]=P(OCC)(OCC)S6)S1)[S]=P(OCC)(OCC)S[Cu]12[S]3[Mo]4562(=O)[S]1[Cu]4([S]8P(OCC)(=S)OCC)[S]5[Cu]36[S]=P(OCC)(OCC)S%11.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | Construction of a Novel Mo/Cu/S Cluster with a Closed Double-Cubane-like Polyhedron and a Chain Polymer of W/Cu/S Clusters |
| Authors of publication | Zhihua Li; Shaowu Du; Xintao Wu |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 4776 - 4777 |
| a | 15.4043 ± 0.0004 Å |
| b | 18.1313 ± 0.0005 Å |
| c | 21.0324 ± 0.0004 Å |
| α | 90° |
| β | 93.844 ± 0.001° |
| γ | 90° |
| Cell volume | 5861.1 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.158 |
| Weighted residual factors for all reflections included in the refinement | 0.2293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.183 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179153 (current) | 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 4/31/14. |
4311426.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311426.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311426.cif |
| 31986 | 2012-01-04 | cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0 |
4311426.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
4311426.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4311426.cif |
| 2925 | 2010-11-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4311426 via cif-deposit CGI script. |
4311426.cif |
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