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Information card for entry 4505466
Preview
| Coordinates | 4505466.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H8.13 Cu2.5 N3 O10.06 |
|---|---|
| Calculated formula | C12 H8 Cu2.5 N3 O10.065 |
| Title of publication | Structural Transformation from a Discrete CuII4Cluster to Two Extended CuII4+ CuII1Chain-Based Three-Dimensional Frameworks by Changing the Spacer Functionality: Synthesis, Crystal Structures, and Magnetic Properties |
| Authors of publication | Yang, En-Cui; Ding, Bo; Liu, Zhong-Yi; Yang, You-Li; Zhao, Xiao-Jun |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 3 |
| Pages of publication | 1185 |
| a | 26.685 ± 0.002 Å |
| b | 7.4317 ± 0.0006 Å |
| c | 15.7589 ± 0.0012 Å |
| α | 90° |
| β | 108.978 ± 0.001° |
| γ | 90° |
| Cell volume | 2955.3 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0324 |
| Residual factor for significantly intense reflections | 0.0235 |
| Weighted residual factors for significantly intense reflections | 0.0656 |
| Weighted residual factors for all reflections included in the refinement | 0.0829 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4505466.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4505466.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505466.cif |
| 51770 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505466 via cif-deposit CGI script. |
4505466.cif |
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Users of the data should acknowledge the original authors of the
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