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Information card for entry 4124585
Preview
| Coordinates | 4124585.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Ca{Fe3(CO)11}(MeCN)4 |
|---|---|
| Formula | C19 H12 Ca Fe3 N4 O11 |
| Calculated formula | C19 H12 Ca Fe3 N4 O11 |
| 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 | 8.614 ± 0.0001 Å |
| b | 19.0207 ± 0.0003 Å |
| c | 16.7735 ± 0.0002 Å |
| α | 90° |
| β | 98.0988 ± 0.0007° |
| γ | 90° |
| Cell volume | 2720.83 ± 0.06 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| 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 | 0.0407 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for all reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0293 |
| Weighted residual factors for all reflections included in the refinement | 0.0286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1452 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4124585.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. |
4124585.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. |
4124585.cif |
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Users of the data should acknowledge the original authors of the
structural data.