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Information card for entry 4074900
Preview
| Coordinates | 4074900.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H21 B F4 Mo N4 O2 |
|---|---|
| Calculated formula | C31 H21 B F4 Mo N4 O2 |
| SMILES | [Mo]12345([n]6ccccc6c6[n]1nc(c(n6)c1ccccc1)c1ccccc1)([cH]1[cH]2[cH]3[c]24[c]51cccc2)(C#[O])C#[O].[B](F)(F)(F)[F-] |
| Title of publication | Ring Slippage vs Charge Transfer in the Reductive Chemistry of [IndMo(CO)2(α-diimine)]+Cations |
| Authors of publication | Pereira, Cláudia C. L.; Costa, Paulo J.; Calhorda, Maria José; Freire, Cristina; Rodrigues, Sandra S.; Herdtweck, Eberhardt; Romão, Carlos C. |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 22 |
| Pages of publication | 5223 |
| a | 8.6558 ± 0.0001 Å |
| b | 16.415 ± 0.0003 Å |
| c | 10.0677 ± 0.0002 Å |
| α | 90° |
| β | 97.3783 ± 0.0006° |
| γ | 90° |
| Cell volume | 1418.62 ± 0.04 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0253 |
| Residual factor for significantly intense reflections | 0.0233 |
| Weighted residual factors for significantly intense reflections | 0.046 |
| Weighted residual factors for all reflections included in the refinement | 0.0465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178638 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/49. |
4074900.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4074900.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 {}' |
4074900.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074900.cif |
| 48950 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074900 via cif-deposit CGI script. |
4074900.cif |
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Users of the data should acknowledge the original authors of the
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