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Information card for entry 4112113
Preview
| Coordinates | 4112113.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C77 H102 O6 Zr2 |
|---|---|
| Calculated formula | C77 H70 O6 Zr2 |
| Title of publication | A Synthetic Cycle for H2/CO Activation and Allene Synthesis Using Recyclable Zirconium Complexes |
| Authors of publication | Tsukasa Matsuo; Hiroyuki Kawaguchi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 17198 - 17199 |
| a | 12.301 ± 0.003 Å |
| b | 14.652 ± 0.004 Å |
| c | 20.832 ± 0.006 Å |
| α | 80.921 ± 0.007° |
| β | 83.41 ± 0.008° |
| γ | 72.137 ± 0.006° |
| Cell volume | 3520.1 ± 1.6 Å3 |
| Cell temperature | 173.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.068 |
| Weighted residual factors for all reflections included in the refinement | 0.161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.7107 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. |
4112113.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112113.cif |
| 63734 | 2012-08-06 | cif/ Adding structures of 4112113 via cif-deposit CGI script. |
4112113.cif |
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Users of the data should acknowledge the original authors of the
structural data.