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Information card for entry 7112127
Preview
| Coordinates | 7112127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | tetrakis(salicylato)dioxotetrabismuth acetonitrile solvate |
|---|---|
| Formula | C60 H46 Bi4 N2 O26 |
| Calculated formula | C60 H46 Bi4 N2 O26 |
| SMILES | [Bi]1234([O]5[Bi]67(OC(=[O][Bi]89([O]6[Bi]5([O]=C(O3)c3c(O)cccc3)([O]=C(O4)c3c(O)cccc3)OC(=[O]8)c3c(O)cccc3)([O]=C(O9)c3c(O)cccc3)OC(=[O]7)c3c(O)cccc3)c3c(O)cccc3)OC(=[O]1)c1c(O)cccc1)[O]=C(O2)c1c(O)cccc1.N#CC.N#CC |
| Title of publication | Synthesis and structural studies of the simplest bismuth(III) oxo-salicylate complex: [Bi4(mu3-O)2(HO-2-C6H4CO2)8].2Solv (Solv = MeCN or MeNO2) |
| Authors of publication | Tyler D. Boyd; Ish Kumar; Eric E. Wagner; Kenton H. Whitmire |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 3556 |
| a | 11.0416 ± 0.0009 Å |
| b | 11.4113 ± 0.001 Å |
| c | 14.0227 ± 0.0012 Å |
| α | 69.952 ± 0.001° |
| β | 68.476 ± 0.001° |
| γ | 77.026 ± 0.001° |
| Cell volume | 1534.2 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0541 |
| Weighted residual factors for all reflections included in the refinement | 0.0573 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.221 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180235 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21. |
7112127.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7112127.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7112127.cif |
| 105902 | 2014-03-14 | cif/ Adding structures of 7112127, 7112128 via cif-deposit CGI script. |
7112127.cif |
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Users of the data should acknowledge the original authors of the
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