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Information card for entry 2018165
Preview
| Coordinates | 2018165.cif |
|---|---|
| Structure factors | 2018165.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(acetonitrile-κ<i>N</i>)bis[hydridotris(3,5-dimethylpyrazol-1-yl- κ<i>N</i>^2^)borato]di-μ~3~-sulfido-tetra-μ~2~-sulfido-di-μ~2~- thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>- tetracopper(I)ditungsten(VI) |
|---|---|
| Formula | C36 H50 B2 Cu4 N16 S8 W2 |
| Calculated formula | C36 H50 B2 Cu4 N16 S8 W2 |
| SMILES | [BH]12n3c(C)cc(C)[n]3[W]3456([n]7c(cc(n17)C)C)([n]1n2c(C)cc1C)S[Cu]125([S]3[Cu]61(S4)SC#[N][Cu]134([N]#CC)S[W]56783([n]3c(cc(C)n3[BH](n3c(C)cc([n]53)C)n3[n]6c(cc3C)C)C)[S]1[Cu]48(S7)SC#[N]2)[N]#CC |
| Title of publication | Bis(acetonitrile-κ<i>N</i>)bis[hydridotris(3,5-dimethylpyrazol-1-yl-κ<i>N</i>^2^)borato]di-μ~3~-sulfido-tetra-μ~2~-sulfido-di-μ~2~-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>-tetracopper(I)ditungsten(VI) |
| Authors of publication | Lü, Xue; Ren, Zhi-Gang; Zheng, Ai-Xia; Zhang, Liang; Lang, Jian-Ping |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m241 - m244 |
| a | 9.3349 ± 0.0019 Å |
| b | 9.954 ± 0.002 Å |
| c | 15.547 ± 0.003 Å |
| α | 92.21 ± 0.03° |
| β | 93.73 ± 0.03° |
| γ | 112.33 ± 0.03° |
| Cell volume | 1330.3 ± 0.5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0373 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0703 |
| Weighted residual factors for all reflections included in the refinement | 0.0723 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180850 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/81. |
2018165.cif 2018165.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018165.cif 2018165.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018165.cif 2018165.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. | 2018165.cif 2018165.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018165.cif 2018165.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2018165.cif 2018165.hkl |
| 23270 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018165 via cif-deposit CGI script. |
2018165.cif |
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