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Information card for entry 4314509
Preview
| Coordinates | 4314509.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | bis(quinolinium) tetrabromocuprate |
|---|---|
| Formula | C18 H16 Br4 Cu N2 |
| Calculated formula | C18 H16 Br4 Cu N2 |
| SMILES | [Cu](Br)(Br)([Br-])[Br-].[nH+]1cccc2ccccc12.[nH+]1cccc2ccccc12 |
| Title of publication | Crystal Structure and Magnetism of a Well Isolated 2D-Quantum Heisenberg Antiferromagnet, (Quinolinium)2CuBr4.2H2O, and Its Anhydrous Form |
| Authors of publication | Robert T. Butcher; Mark M. Turnbull; Christopher P. Landee; Alex Shapiro; Fan Xiao; David Garrett; Ward T. Robinson; Brendan Twamley |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 427 - 434 |
| a | 7.6738 ± 0.0002 Å |
| b | 8.949 ± 0.0002 Å |
| c | 16.3254 ± 0.0005 Å |
| α | 78.711 ± 0.001° |
| β | 83.454 ± 0.001° |
| γ | 71.745 ± 0.001° |
| Cell volume | 1042.42 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0284 |
| Residual factor for significantly intense reflections | 0.0235 |
| Weighted residual factors for significantly intense reflections | 0.0567 |
| Weighted residual factors for all reflections included in the refinement | 0.0592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179221 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/45. |
4314509.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4314509.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4314509.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4314509.cif |
| 7652 | 2011-02-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4314509 via cif-deposit CGI script. |
4314509.cif |
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