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Information card for entry 1529094
Preview
| Coordinates | 1529094.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | bromo[tris(4-pyridyl)methyl)cyclotriguaiacyclene]copper(II) bromide |
|---|---|
| Formula | C93 H105 Br3 Cu2 N6 O16.5 S4.5 |
| Calculated formula | C93.05 H105 Br3 Cu2 N6 O16.5 S4.5 |
| Title of publication | Copper coordination polymers from cavitand ligands: hierarchical spaces from cage and capsule motifs, and other topologies |
| Authors of publication | Thorp-Greenwood, Flora L.; Ronson, Tanya K.; Hardie, Michaele J. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 5779 |
| a | 15.4223 ± 0.001 Å |
| b | 19.5085 ± 0.0012 Å |
| c | 28.1607 ± 0.0017 Å |
| α | 100.656 ± 0.004° |
| β | 105.671 ± 0.003° |
| γ | 102.75 ± 0.004° |
| Cell volume | 7682 ± 0.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1479 |
| Residual factor for significantly intense reflections | 0.1149 |
| Weighted residual factors for significantly intense reflections | 0.3304 |
| Weighted residual factors for all reflections included in the refinement | 0.3488 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.248 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1529094.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. |
1529094.cif |
| 170951 | 2015-12-09 | cif/ Updating files of 1529088, 1529089, 1529090, 1529091, 1529092, 1529093, 1529094 Original log message: Adding full bibliography for 1529088--1529094.cif. |
1529094.cif |
| 152061 | 2015-07-15 | cif/ Adding structures of 1529088, 1529089, 1529090, 1529091, 1529092, 1529093, 1529094 via cif-deposit CGI script. |
1529094.cif |
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Users of the data should acknowledge the original authors of the
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