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Information card for entry 4116984
Preview
| Coordinates | 4116984.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | C11H24N2S2=N,N-diethyl-3,7-diazanonane-1,9-dithiolat C15H23S=2,4,6-trisiopropylbenzenethiolat |
|---|---|
| Formula | C56 H102 Fe4 N4 Ni2 O S10 |
| Calculated formula | C56 H102 Fe4 N4 Ni2 O S10 |
| SMILES | [Ni]1234[Fe]56789([Fe]%10%11%12%13%14%15([Ni]%16%17%18[S]%14CC[N]%17(CCC[N]%18(CC[S]%15%16)CC)CC)[Fe]%14%155([Fe]6%10([S]8%12)([S]9%14)([S]%13%15)Sc5c(cc(cc5C(C)C)C(C)C)C(C)C)([S]7%11)Sc5c(cc(cc5C(C)C)C(C)C)C(C)C)[S]2CC[N]4(CCC[N]3(CCS1)CC)CC.O1CCCC1 |
| Title of publication | Unidentate and Bidentate Binding of Nickel(II) Complexes to an Fe4S4 Cluster via Bridging Thiolates: Synthesis, Crystal Structures, and Electrochemical Properties of Model Compounds for the Active Sites of Nickel Containing CO Dehydrogenase/Acetyl-CoA Synthase |
| Authors of publication | Frank Osterloh; Wolfgang Saak; Siegfried Pohl |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1997 |
| Journal volume | 119 |
| Pages of publication | 5648 - 5656 |
| a | 14.975 ± 0.001 Å |
| b | 19.473 ± 0.001 Å |
| c | 28.242 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8235.6 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1006 |
| Residual factor for significantly intense reflections | 0.0761 |
| Weighted residual factors for all reflections | 0.2485 |
| Weighted residual factors for significantly intense reflections | 0.1921 |
| Goodness-of-fit parameter for all reflections | 1.262 |
| Goodness-of-fit parameter for significantly intense reflections | 1.255 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178940 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/69. |
4116984.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. |
4116984.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4116984.cif |
| 73209 | 2013-02-14 | cif/ Adding structures of 4116984 via cif-deposit CGI script. |
4116984.cif |
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Users of the data should acknowledge the original authors of the
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