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Information card for entry 4325926
Preview
Coordinates | 4325926.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C62 H41 Cr Mn3 O14 P2 Se2 |
---|---|
Calculated formula | C62 H41 Cr Mn3 O14 P2 Se2 |
SMILES | [Se]12([Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])[Mn]3([Se]4[Mn]135([H][Mn]245(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | Stepwise Construction of Manganese-Chromium Carbonyl Chalcogenide Complexes: Synthesis, Electrochemical Properties, and Computational Studies |
Authors of publication | Minghuey Shieh; Chia-Yeh Miu; Kuo-Chih Huang; Chung-Feng Lee; Bao-Gun Chen |
Journal of publication | Inorganic Chemistry |
Year of publication | 2011 |
Journal volume | 50 |
Pages of publication | 7735 - 7748 |
a | 19.3174 ± 0.0003 Å |
b | 24.2509 ± 0.0004 Å |
c | 26.8237 ± 0.0001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 12565.9 ± 0.3 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 7 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1178 |
Residual factor for significantly intense reflections | 0.0554 |
Weighted residual factors for significantly intense reflections | 0.0807 |
Weighted residual factors for all reflections included in the refinement | 0.0989 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179362 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/59. |
4325926.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 {}' |
4325926.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4325926.cif |
46962 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4325926 via cif-deposit CGI script. |
4325926.cif |
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