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Information card for entry 4512981
Preview
| Coordinates | 4512981.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H7 Br2 Cl2 Hg N3 O |
|---|---|
| Calculated formula | C11 H7 Br2 Cl2 Hg N3 O |
| Title of publication | Halogen Bonding Synthon Modularity in Coordination Compounds |
| Authors of publication | Khavasi, Hamid Reza; Norouzi, Fataneh; Azhdari Tehrani, Alireza |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 6 |
| Pages of publication | 2579 |
| a | 6.7633 ± 0.0004 Å |
| b | 13.0955 ± 0.0007 Å |
| c | 35.472 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3141.7 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 64 |
| Hermann-Mauguin space group symbol | C m c a |
| Hall space group symbol | -C 2ac 2 |
| Residual factor for all reflections | 0.0837 |
| Residual factor for significantly intense reflections | 0.0699 |
| Weighted residual factors for significantly intense reflections | 0.1588 |
| Weighted residual factors for all reflections included in the refinement | 0.166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.215 |
| 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. |
4512981.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. |
4512981.cif |
| 138055 | 2015-06-05 | cif/ Updating files of 4512980, 4512981 Original log message: Adding full bibliography for 4512980--4512981.cif. |
4512981.cif |
| 136701 | 2015-05-18 | cif/ Adding structures of 4512980, 4512981 via cif-deposit CGI script. |
4512981.cif |
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Users of the data should acknowledge the original authors of the
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