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Information card for entry 1505158
Preview
| Coordinates | 1505158.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42.5 H56 Cl Ir2 Mo2 N2 O12.5 |
|---|---|
| Calculated formula | C42.5 H55 Cl Ir2 Mo2 N2 O12.5 |
| SMILES | [Ir]12345([Ir]6789([Mo]%10%11%12%13%141(C3=O)(C7=O)([cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[C]15(=[C]9%14([Mo]3579261(C4=O)(C8=O)[cH]1[cH]3[cH]5[cH]7[cH]91)CCCCCCOC(=O)NCCCC)CCCCCCOC(=O)NCCCC)(C#[O])C#[O])(C#[O])C#[O].ClCCl.O |
| Title of publication | Mixed-Metal Cluster Chemistry. 30.1Syntheses and Optical Limiting Properties of Cluster-Containing Oligo- and Polyurethanes |
| Authors of publication | Randles, Michael D.; Lucas, Nigel T.; Cifuentes, Marie P.; Humphrey, Mark G.; Smith, Matthew K.; Willis, Anthony C.; Samoc, Marek |
| Journal of publication | Macromolecules |
| Year of publication | 2007 |
| Journal volume | 40 |
| Journal issue | 22 |
| Pages of publication | 7807 |
| a | 9.2483 ± 0.0002 Å |
| b | 14.1908 ± 0.0004 Å |
| c | 37.5723 ± 0.001 Å |
| α | 90° |
| β | 90.836 ± 0.0014° |
| γ | 90° |
| Cell volume | 4930.5 ± 0.2 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1179 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for all reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.045 |
| Weighted residual factors for all reflections included in the refinement | 0.045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1205 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1505158.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 {}' |
1505158.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505158.cif |
| 45381 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505157, 1505158 via cif-deposit CGI script. |
1505158.cif |
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