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Information card for entry 8102609
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| Coordinates | 8102609.cif |
|---|
| Chemical name | tetrakispyridinium hexakis(m3-oxo)- hexakis(m2-oxo)tetradecaoxo-octamolybdenum |
|---|---|
| Formula | C10 H12 Bi0 Mo4 N2 O13 |
| Calculated formula | C10 H12 Mo4 N2 O13 |
| Title of publication | Crystal structure of tetrakispyridinium hexakis(m3-oxo)-hexakis(m2-oxo)tetradecaoxo-octamolybdenum, [C5H6N]4[Mo8O26] |
| Authors of publication | Hai-Xing Liu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 1 |
| Pages of publication | 91 |
| a | 9.599 ± 0.006 Å |
| b | 9.993 ± 0.006 Å |
| c | 10.699 ± 0.006 Å |
| α | 83.815 ± 0.008° |
| β | 76.494 ± 0.009° |
| γ | 69.154 ± 0.008° |
| Cell volume | 932.2 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0998 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102609.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
8102609.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102609.cif |
| 13348 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102609 via cif-deposit CGI script. |
8102609.cif |
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