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Information card for entry 4104052
Preview
| Coordinates | 4104052.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Zinc Imidazolate |
|---|---|
| Formula | C12 H12 N8 Zn2 |
| Calculated formula | C12 H12 N8 Zn2 |
| Title of publication | Pressure-Induced Cooperative Bond Rearrangement in a Zinc Imidazolate Framework: A High-Pressure Single-Crystal X-Ray Diffraction Study |
| Authors of publication | Elinor C. Spencer; Ross J. Angel; Nancy L. Ross; Brian E. Hanson; Judith A. K. Howard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 4022 - 4026 |
| a | 23.0474 ± 0.0006 Å |
| b | 23.0474 ± 0.0006 Å |
| c | 12.402 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6587.7 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Cell measurement pressure | 543000 ± 5000 kPa |
| Ambient diffracton pressure | 547000 ± 5000 kPa |
| Number of distinct elements | 4 |
| Space group number | 110 |
| Hermann-Mauguin space group symbol | I 41 c d |
| Hall space group symbol | I 4bw -2c |
| Residual factor for all reflections | 0.2677 |
| Residual factor for significantly intense reflections | 0.0694 |
| Weighted residual factors for significantly intense reflections | 0.0818 |
| Weighted residual factors for all reflections included in the refinement | 0.1115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.87 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178786 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/40. |
4104052.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 {}' |
4104052.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104052.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104052.cif |
| 28559 | 2011-10-29 | ../uploads/cif-deposit/cod/cif Adding structures of 4104052 via cif-deposit CGI script. |
4104052.cif |
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Users of the data should acknowledge the original authors of the
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