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Information card for entry 2234032
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| Coordinates | 2234032.cif |
|---|---|
| Structure factors | 2234032.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris(tetrabutylammonium) hexakis(<i>tert</i>-butanethiolato-κ<i>S</i>)hepta-μ~3~- chlorido-μ~3~-sulfido-hexamolybdate dihydrate |
|---|---|
| Formula | C72 H166 Cl7 Mo6 N3 O2 S7 |
| Calculated formula | C72 H162 Cl7 Mo6 N3 O2 S7 |
| Title of publication | Tris(tetrabutylammonium) hexakis(<i>tert</i>-butanethiolato-κ<i>S</i>)hepta-μ~3~-chlorido-μ~3~-sulfido-hexamolybdate dihydrate |
| Authors of publication | Petrov, Pavel A.; Naumov, Dmitry Yu.; Konchenko, Sergey N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | m333 - m334 |
| a | 18.7481 ± 0.0005 Å |
| b | 18.7481 ± 0.0005 Å |
| c | 52.4233 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 15957.7 ± 0.7 Å3 |
| Cell temperature | 150 ± 0.2 K |
| Ambient diffraction temperature | 150 ± 0.2 K |
| Number of distinct elements | 7 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.0486 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181262 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/40. |
2234032.cif 2234032.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234032.cif 2234032.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234032.cif 2234032.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234032.cif 2234032.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234032.cif 2234032.hkl |
| 51297 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2234032 via cif-deposit CGI script. |
2234032.cif |
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Users of the data should acknowledge the original authors of the
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