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Information card for entry 4502610
Preview
| Coordinates | 4502610.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H11 Br2 Hg N9 O |
|---|---|
| Calculated formula | C12 H11 Br2 Hg N9 O |
| SMILES | Br[Hg]1(Br)[n]2c(nc(nc2n2cccn2)n2cccn2)n2ccc[n]12.O |
| Title of publication | Anion-Induced Assembly of Five-Coordinated Mercury(II) Complexes and Density Functional Theory Calculations to Study Bond Dissociation Energies of Long Hg−N Bonds |
| Authors of publication | Zhou, Hong-Ping; Gan, Xiao-Ping; Li, Xian-Lei; Liu, Zhao-Di; Geng, Wen-Qian; Zhou, Fei-Xia; Ke, Wei-Zai; Wang, Peng; Kong, Lin; Hao, Fu-Ying; Wu, Jie-Ying; Tian, Yu-Peng |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 4 |
| Pages of publication | 1767 |
| a | 7.871 ± 0.005 Å |
| b | 10.701 ± 0.005 Å |
| c | 11.355 ± 0.005 Å |
| α | 74 ± 0.005° |
| β | 88.998 ± 0.005° |
| γ | 78.074 ± 0.005° |
| Cell volume | 898.7 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0667 |
| Weighted residual factors for all reflections included in the refinement | 0.0728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4502610.cif |
| 179557 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/26. |
4502610.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502610.cif |
| 36491 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502610 via cif-deposit CGI script. |
4502610.cif |
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Users of the data should acknowledge the original authors of the
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