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Information card for entry 7008906
Preview
| Coordinates | 7008906.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H44 Br4 Ir2 Mo N6 O4 S6 |
|---|---|
| Calculated formula | C12 H36 Br4 Ir2 Mo N6 O4 S6 |
| SMILES | C1C[NH2][Ir]23456[NH2]CC[S]4[Mo]4786([S]13)([S]5CC[NH2]2)[S]1CC[NH2][Ir]2381([NH2]CC[S]42)[NH2]CC[S]73.O.O.[Br-].[Br-].O.O.[Br-].[Br-] |
| Title of publication | Stereochemistry and electrochemical properties of molybdenum ions incorporated into S-bridged polynuclear structures |
| Authors of publication | Miyashita, Yoshitaro; Yamada, Yasunori; Fujisawa, Kiyoshi; Konno, Takumi; Kanamori, Kan; Okamoto, Ken-ichi |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2000 |
| Journal issue | 6 |
| Pages of publication | 981 |
| a | 11.53 ± 0.003 Å |
| b | 12.026 ± 0.002 Å |
| c | 12.577 ± 0.002 Å |
| α | 90° |
| β | 90.45 ± 0.02° |
| γ | 90° |
| Cell volume | 1743.9 ± 0.6 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296.2 K |
| Number of distinct elements | 8 |
| 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 | 0.0722 |
| Residual factor for significantly intense reflections | 0.0722 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.289 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7008906.cif |
| 134283 | 2015-03-24 | cif/ (antanas@echidna.ibt.lt) Replaced '_reflns_observed_expression', '_atom_type_scat_imag' and '_atom_site_calc_flags' tags with their correct tag counterparts ('_reflns_threshold_expression', '_atom_type_scat_dispersion_imag', '_atom_site_calc_flag'). The following command was used on the CIFs containing the tags: xargs -n1 -I{} sh -c 'cif_correct_tags --r cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst {} | cif_filter -h {} | sponge {}' A total of 124 files were changed. |
7008906.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7008906.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7008906.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7008906.cif |
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Users of the data should acknowledge the original authors of the
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