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Information card for entry 4109973
Preview
| Coordinates | 4109973.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C98 H222 N6 O38 W10 Zr2 |
|---|---|
| Calculated formula | C66 H144 N4 O38 W10 Zr2 |
| SMILES | C[O]1[Zr]2345([O]67[W]89(=O)(O2)O[W]2(=O)(O3)O[W]36(=O)(O4)O[W]7(=O)(O5)(O8)O[W](=O)(O9)(O2)O3)[O](C)[Zr]23451[O]16[W]78(=O)(O2)O[W]2(=O)(O3)O[W]31(=O)(O4)O[W]6(=O)(O5)(O7)O[W](=O)(O8)(O2)O3.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | Synthesis and Reactivity of the Methoxozirconium Pentatungstate (nBu4N)6[{(μ-MeO)ZrW5O18}2]: Insights into Proton-Transfer Reactions, Solution Dynamics, and Assembly of {ZrW5O18}2- Building Blocks |
| Authors of publication | R. John Errington; Sagar S. Petkar; Paul S. Middleton; William McFarlane; William Clegg; Robert A. Coxall; Ross W. Harrington |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12181 - 12196 |
| a | 24.367 ± 0.005 Å |
| b | 15.987 ± 0.003 Å |
| c | 35.379 ± 0.008 Å |
| α | 90° |
| β | 91.155 ± 0.004° |
| γ | 90° |
| Cell volume | 13779 ± 5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.1051 |
| Residual factor for significantly intense reflections | 0.0874 |
| Weighted residual factors for significantly intense reflections | 0.2574 |
| Weighted residual factors for all reflections included in the refinement | 0.2882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.242 |
| Diffraction radiation wavelength | 0.69 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178845 (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 4/10/99. |
4109973.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109973.cif |
| 58752 | 2012-05-30 | cif/ Adding structures of 4109973 via cif-deposit CGI script. |
4109973.cif |
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Users of the data should acknowledge the original authors of the
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