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Information card for entry 4124591
Preview
| Coordinates | 4124591.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Ba{Co(CO)3(PCy3)}2(THF)6 |
|---|---|
| Formula | C74 H130 Ba Co2 O14 P2 |
| Calculated formula | C74 H130 Ba Co2 O14 P2 |
| Title of publication | Probing the Limits of Alkaline Earth-Transition Metal Bonding: An Experimental and Computational Study. |
| Authors of publication | Blake, Matthew P.; Kaltsoyannis, Nikolas; Mountford, Philip |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 38 |
| Pages of publication | 12352 - 12368 |
| a | 11.2586 ± 0.0003 Å |
| b | 18.8474 ± 0.0005 Å |
| c | 37.378 ± 0.0008 Å |
| α | 90° |
| β | 91.97 ± 0.003° |
| γ | 90° |
| Cell volume | 7926.7 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0651 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for all reflections | 0.0646 |
| Weighted residual factors for significantly intense reflections | 0.0617 |
| Weighted residual factors for all reflections included in the refinement | 0.0608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0574 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4124591.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4124591.cif |
| 159591 | 2015-10-05 | cif/ Adding structures of 4124573, 4124574, 4124575, 4124576, 4124577, 4124578, 4124579, 4124580, 4124581, 4124582, 4124583, 4124584, 4124585, 4124586, 4124587, 4124588, 4124589, 4124590, 4124591, 4124592, 4124593 via cif-deposit CGI script. |
4124591.cif |
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Users of the data should acknowledge the original authors of the
structural data.