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Information card for entry 4322122
Preview
| Coordinates | 4322122.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H82 Mo6 N6 O20 P4 Pb2 S14 |
|---|---|
| Calculated formula | C54 H82 Mo6 N6 O20 P4 Pb2 S14 |
| SMILES | [Pb]1([S]2[Mo]34567([Mo]89%10([Mo]23(S8)([O]59)(O[Mo]23589([Mo]%11%12([Mo]2(S5)([S]%11[Pb]2(SP(=S)(OCC)OCC)[S]=P(S2)(OCC)OCC)(O8)(O%10)([O]=C(O%12)C)[n]2ccccc2)(S3)([O]=C(O9)C)[n]2ccccc2)[n]2ccccc2)([O]=C(O7)C)[n]2ccccc2)(S4)([O]=C(O6)C)[n]2ccccc2)[n]2ccccc2)(SP(=S)(OCC)OCC)[S]=P(S1)(OCC)OCC |
| Title of publication | Synthesis and Structural Characterization of an Unusual Oxygen-Linked Double Cubane-Like Cluster {[Mo3PbOS3](OAc)2(py)3(dtp)2O}2 |
| Authors of publication | Rong-Min Yu; Shao-Fang Lu; Xiao-Ying Huang; Qiang-Jin Wu; Jian-Quan Huang |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1999 |
| Journal volume | 38 |
| Pages of publication | 3313 - 3315 |
| a | 11.705 ± 0.008 Å |
| b | 19.527 ± 0.008 Å |
| c | 20.67 ± 0.009 Å |
| α | 90° |
| β | 98.14 ± 0.04° |
| γ | 90° |
| Cell volume | 4677 ± 4 Å3 |
| Cell temperature | 293 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 | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.0682 |
| Goodness-of-fit parameter for significantly intense reflections | 0.86 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4322122.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4322122.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4322122.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4322122.cif |
| 20371 | 2011-06-05 | ../uploads/cif-deposit/cod/cif Adding structures of 4322122 via cif-deposit CGI script. |
4322122.cif |
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